Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transitio n to min\optimisisation of ts to minimum.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 3.07522 -0.99461 0.04842 C 1.80233 -1.55324 -0.07356 C 0.68258 -0.72852 -0.27779 C 0.85654 0.66778 -0.33747 C 2.13742 1.22099 -0.21116 C 3.24574 0.39261 -0.0265 H -0.71212 -2.37058 -0.09642 H 3.93906 -1.64038 0.20096 H 1.67884 -2.63316 -0.01785 C -0.66035 -1.33005 -0.46702 C -0.34924 1.55121 -0.48695 H 2.26953 2.30157 -0.25491 H 4.24041 0.82504 0.06487 H -0.77607 1.51827 -1.50802 O -3.07003 -0.66672 1.48327 O -1.3278 1.20374 1.20251 S -1.62729 -0.41589 1.53032 H -0.89309 -1.40359 -1.55283 H -0.15677 2.60736 -0.2103 Add virtual bond connecting atoms O16 and C11 Dist= 3.75D+00. The following ModRedundant input section has been read: B 10 17 F B 11 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4056 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4084 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.401 estimate D2E/DX2 ! ! R9 R(4,11) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3959 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) 1.1058 estimate D2E/DX2 ! ! R14 R(10,17) 2.4 Frozen ! ! R15 R(10,18) 1.1129 estimate D2E/DX2 ! ! R16 R(11,14) 1.1072 estimate D2E/DX2 ! ! R17 R(11,16) 1.9831 Frozen ! ! R18 R(11,19) 1.1086 estimate D2E/DX2 ! ! R19 R(15,17) 1.4651 estimate D2E/DX2 ! ! R20 R(16,17) 1.6794 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2138 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8885 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2974 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.752 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9488 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3063 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1149 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5554 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0402 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2174 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7048 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2325 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9261 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8413 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9001 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0394 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0596 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4049 estimate D2E/DX2 ! ! A20 A(3,10,18) 109.9091 estimate D2E/DX2 ! ! A21 A(7,10,18) 104.7744 estimate D2E/DX2 ! ! A22 A(4,11,14) 112.5632 estimate D2E/DX2 ! ! A23 A(4,11,16) 102.0206 estimate D2E/DX2 ! ! A24 A(4,11,19) 113.333 estimate D2E/DX2 ! ! A25 A(14,11,16) 126.1731 estimate D2E/DX2 ! ! A26 A(14,11,19) 108.9904 estimate D2E/DX2 ! ! A27 A(16,11,19) 92.2923 estimate D2E/DX2 ! ! A28 A(11,16,17) 115.0418 estimate D2E/DX2 ! ! A29 A(15,17,16) 109.5388 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2532 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7733 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6572 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1371 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6075 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7452 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4821 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1652 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.963 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2856 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5179 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2335 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8207 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9666 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.4199 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.7928 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.303 estimate D2E/DX2 ! ! D18 D(2,3,10,18) -96.9723 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -162.4706 estimate D2E/DX2 ! ! D20 D(4,3,10,18) 81.2542 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0306 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.8347 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 177.7845 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -2.0808 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -73.7651 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 64.1328 estimate D2E/DX2 ! ! D27 D(3,4,11,19) 161.9716 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 108.4627 estimate D2E/DX2 ! ! D29 D(5,4,11,16) -113.6394 estimate D2E/DX2 ! ! D30 D(5,4,11,19) -15.8006 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7481 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.6047 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.1173 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.5299 estimate D2E/DX2 ! ! D35 D(4,11,16,17) -53.137 estimate D2E/DX2 ! ! D36 D(14,11,16,17) 76.7797 estimate D2E/DX2 ! ! D37 D(19,11,16,17) -167.5809 estimate D2E/DX2 ! ! D38 D(11,16,17,15) -113.9789 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 3.075216 -0.994608 0.048415 2 6 0 1.802327 -1.553243 -0.073558 3 6 0 0.682583 -0.728522 -0.277790 4 6 0 0.856537 0.667778 -0.337472 5 6 0 2.137425 1.220986 -0.211159 6 6 0 3.245738 0.392615 -0.026499 7 1 0 -0.712116 -2.370583 -0.096418 8 1 0 3.939056 -1.640375 0.200962 9 1 0 1.678836 -2.633158 -0.017848 10 6 0 -0.660354 -1.330047 -0.467017 11 6 0 -0.349235 1.551214 -0.486951 12 1 0 2.269527 2.301570 -0.254909 13 1 0 4.240408 0.825039 0.064866 14 1 0 -0.776067 1.518272 -1.508016 15 8 0 -3.070032 -0.666717 1.483273 16 8 0 -1.327805 1.203740 1.202507 17 16 0 -1.627291 -0.415885 1.530317 18 1 0 -0.893092 -1.403593 -1.552831 19 1 0 -0.156771 2.607365 -0.210300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.429383 1.405597 0.000000 4 C 2.799102 2.428395 1.408359 0.000000 5 C 2.419853 2.797780 2.433431 1.400953 0.000000 6 C 1.399671 2.423224 2.808889 2.425016 1.395943 7 H 4.032142 2.644048 2.162047 3.427888 4.586111 8 H 1.089268 2.156053 3.415450 3.888368 3.406333 9 H 2.153860 1.088380 2.165116 3.416799 3.886142 10 C 3.785852 2.503882 1.483617 2.511781 3.794839 11 C 4.300545 3.799706 2.511094 1.502228 2.523606 12 H 3.406748 3.887254 3.420581 2.161628 1.089508 13 H 2.160800 3.408757 3.897317 3.411333 2.157661 14 H 4.854835 4.259107 2.947745 2.181492 3.202913 15 O 6.319051 5.191294 4.145755 4.529231 5.792420 16 O 5.054824 4.361997 3.156987 2.725828 3.742534 17 S 4.964325 3.953261 2.950001 3.291255 4.459279 18 H 4.298689 3.078299 2.136399 2.971343 4.227592 19 H 4.846327 4.600807 3.440525 2.192023 2.680556 6 7 8 9 10 6 C 0.000000 7 H 4.827500 0.000000 8 H 2.159971 4.717525 0.000000 9 H 3.407427 2.406610 2.478324 0.000000 10 C 4.291757 1.105775 4.658012 2.715080 0.000000 11 C 3.805023 3.957864 5.389704 4.673553 2.898078 12 H 2.156216 5.544757 4.305122 4.975606 4.670956 13 H 1.088442 5.896228 2.487489 4.304372 5.380034 14 H 4.431356 4.137619 5.927060 5.047922 3.034796 15 O 6.579555 3.310340 7.191637 5.354624 3.170203 16 O 4.804755 3.852539 6.068929 5.025031 3.106907 17 S 5.179165 2.702712 5.852416 4.271251 2.400000 18 H 4.762979 1.757544 5.146019 3.237718 1.112910 19 H 4.063984 5.010124 5.915085 5.556039 3.977777 11 12 13 14 15 11 C 0.000000 12 H 2.734007 0.000000 13 H 4.679386 2.483299 0.000000 14 H 1.107179 3.385185 5.302787 0.000000 15 O 4.025386 6.351606 7.594718 4.357093 0.000000 16 O 1.983079 4.033619 5.695843 2.783932 2.571535 17 S 3.093909 5.075114 6.173923 3.700947 1.465139 18 H 3.187909 5.041329 5.825510 2.924551 3.807884 19 H 1.108618 2.445899 4.752640 1.803807 4.698392 16 17 18 19 16 O 0.000000 17 S 1.679385 0.000000 18 H 3.818251 3.319701 0.000000 19 H 2.310304 3.785791 4.293290 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 -2.867339 -1.019064 -0.469081 2 6 0 -1.668041 -1.510378 0.048117 3 6 0 -0.676130 -0.624379 0.502893 4 6 0 -0.897335 0.763531 0.412062 5 6 0 -2.102906 1.248805 -0.111174 6 6 0 -3.089371 0.360866 -0.543731 7 1 0 0.755742 -2.208630 0.841028 8 1 0 -3.633738 -1.711777 -0.814460 9 1 0 -1.504807 -2.584883 0.106099 10 6 0 0.572168 -1.151211 1.107307 11 6 0 0.191064 1.708740 0.834739 12 1 0 -2.270984 2.322866 -0.183083 13 1 0 -4.027553 0.740931 -0.943819 14 1 0 0.308613 1.756725 1.934613 15 8 0 3.420412 -0.496184 -0.120957 16 8 0 1.621096 1.305824 -0.478756 17 16 0 2.045258 -0.315095 -0.592962 18 1 0 0.486376 -1.148738 2.216903 19 1 0 0.057505 2.736449 0.441026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183195 0.6476067 0.5557424 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 332.2064946737 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=1902639. 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) = 0.790075256429E-01 A.U. after 21 cycles NFock= 20 Conv=0.87D-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 -- -1.13059 -1.11264 -1.00990 -0.98902 -0.96974 Alpha occ. eigenvalues -- -0.89529 -0.84543 -0.78823 -0.76130 -0.72511 Alpha occ. eigenvalues -- -0.63374 -0.59810 -0.58140 -0.57456 -0.54844 Alpha occ. eigenvalues -- -0.53360 -0.52014 -0.51432 -0.49949 -0.48490 Alpha occ. eigenvalues -- -0.47167 -0.46460 -0.45090 -0.43780 -0.40090 Alpha occ. eigenvalues -- -0.38009 -0.37096 -0.36107 -0.30623 Alpha virt. eigenvalues -- -0.05095 -0.02639 0.00095 0.00991 0.03453 Alpha virt. eigenvalues -- 0.04557 0.08310 0.11501 0.13927 0.15852 Alpha virt. eigenvalues -- 0.16233 0.16646 0.16906 0.17374 0.17739 Alpha virt. eigenvalues -- 0.18041 0.19089 0.19381 0.20074 0.20374 Alpha virt. eigenvalues -- 0.20935 0.21429 0.21606 0.21696 0.21879 Alpha virt. eigenvalues -- 0.21904 0.24442 0.25505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056804 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.266135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.829171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199162 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070442 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216785 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 0.853605 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837909 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.600672 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.865472 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857106 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 0.843853 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851537 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.616396 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660235 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.834757 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820595 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 0.861888 Mulliken charges: 1 1 C -0.056804 2 C -0.266135 3 C 0.170829 4 C -0.199162 5 C -0.070442 6 C -0.216785 7 H 0.146395 8 H 0.142527 9 H 0.162091 10 C -0.600672 11 C 0.134528 12 H 0.142894 13 H 0.156147 14 H 0.148463 15 O -0.616396 16 O -0.660235 17 S 1.165243 18 H 0.179405 19 H 0.138112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085722 2 C -0.104044 3 C 0.170829 4 C -0.199162 5 C 0.072452 6 C -0.060638 10 C -0.274872 11 C 0.421102 15 O -0.616396 16 O -0.660235 17 S 1.165243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9497 Y= 0.5263 Z= 0.0369 Tot= 4.9777 N-N= 3.322064946737D+02 E-N=-5.937179363759D+02 KE=-3.381671224376D+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 -0.005095768 -0.005832560 0.000116075 2 6 0.010622003 -0.000675593 0.004505475 3 6 -0.029267750 -0.009025886 -0.007640753 4 6 -0.034797267 0.012576649 0.002238033 5 6 0.007645224 0.001470392 0.004539206 6 6 -0.002368287 0.007517780 -0.001367008 7 1 -0.004896968 0.009458367 -0.002124329 8 1 0.000447032 -0.000179340 -0.000182963 9 1 -0.000348688 0.000040085 -0.000272250 10 6 0.025954309 -0.003673208 0.037361125 11 6 0.027084412 -0.002792212 0.044432076 12 1 0.000377117 0.000263997 0.000102150 13 1 -0.000167422 0.000016594 -0.000321352 14 1 -0.022673593 -0.013416492 0.022983443 15 8 0.020611739 -0.002591894 -0.000603374 16 8 0.032056316 -0.036425283 -0.065496488 17 16 0.001827023 0.035188575 -0.066128053 18 1 -0.017810481 0.016503561 0.021103064 19 1 -0.009198951 -0.008423530 0.006755924 ------------------------------------------------------------------- Cartesian Forces: Max 0.066128053 RMS 0.019989328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090293079 RMS 0.016706835 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 --- 0.00230 0.00983 0.01342 0.01557 0.01569 Eigenvalues --- 0.01860 0.02071 0.02087 0.02104 0.02117 Eigenvalues --- 0.02119 0.02130 0.03329 0.05512 0.07187 Eigenvalues --- 0.09415 0.10822 0.13566 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22437 0.22769 0.24473 0.24984 0.24990 Eigenvalues --- 0.25000 0.32062 0.32294 0.32747 0.32901 Eigenvalues --- 0.33051 0.34154 0.34870 0.34897 0.34993 Eigenvalues --- 0.35001 0.38478 0.41100 0.41531 0.44706 Eigenvalues --- 0.45300 0.45852 0.46209 0.894851000.00000 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=-5.95421746D-02 EMin= 2.30426205D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.16706590 RMS(Int)= 0.01651900 Iteration 2 RMS(Cart)= 0.02632568 RMS(Int)= 0.00303576 Iteration 3 RMS(Cart)= 0.00056582 RMS(Int)= 0.00301767 Iteration 4 RMS(Cart)= 0.00000679 RMS(Int)= 0.00301766 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00301766 Iteration 1 RMS(Cart)= 0.00084289 RMS(Int)= 0.00011693 Iteration 2 RMS(Cart)= 0.00004357 RMS(Int)= 0.00011976 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00012005 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 -0.00479 0.00000 -0.00788 -0.00741 2.62955 R2 2.64499 0.00349 0.00000 0.00398 0.00470 2.64969 R3 2.05842 0.00044 0.00000 0.00084 0.00084 2.05925 R4 2.65619 0.00740 0.00000 0.01206 0.01182 2.66802 R5 2.05674 -0.00001 0.00000 -0.00003 -0.00003 2.05671 R6 2.66141 0.01158 0.00000 0.02077 0.01853 2.67994 R7 2.80363 -0.02517 0.00000 -0.04984 -0.04877 2.75486 R8 2.64742 0.00709 0.00000 0.01153 0.01107 2.65849 R9 2.83880 -0.02403 0.00000 -0.04676 -0.04935 2.78945 R10 2.63795 -0.00505 0.00000 -0.00819 -0.00794 2.63001 R11 2.05887 0.00030 0.00000 0.00058 0.00058 2.05945 R12 2.05686 -0.00017 0.00000 -0.00033 -0.00033 2.05653 R13 2.08961 -0.00938 0.00000 -0.01888 -0.01888 2.07073 R14 4.53534 -0.05776 0.00000 0.00000 0.00000 4.53534 R15 2.10309 -0.01796 0.00000 -0.03685 -0.03685 2.06625 R16 2.09226 -0.01206 0.00000 -0.02435 -0.02435 2.06791 R17 3.74748 -0.09029 0.00000 0.00000 0.00000 3.74748 R18 2.09498 -0.00794 0.00000 -0.01610 -0.01610 2.07889 R19 2.76871 -0.01983 0.00000 -0.01631 -0.01631 2.75240 R20 3.17358 -0.05615 0.00000 -0.09983 -0.09907 3.07451 A1 2.09813 0.00087 0.00000 -0.00036 -0.00018 2.09795 A2 2.09245 -0.00031 0.00000 0.00062 0.00052 2.09297 A3 2.09261 -0.00055 0.00000 -0.00025 -0.00036 2.09225 A4 2.09959 0.00236 0.00000 0.00745 0.00662 2.10621 A5 2.09007 -0.00076 0.00000 -0.00219 -0.00184 2.08822 A6 2.09350 -0.00159 0.00000 -0.00513 -0.00478 2.08872 A7 2.08229 -0.00303 0.00000 -0.00591 -0.00583 2.07645 A8 2.09640 -0.00259 0.00000 -0.01138 -0.00830 2.08810 A9 2.10409 0.00573 0.00000 0.01815 0.01454 2.11863 A10 2.09510 -0.00404 0.00000 -0.01042 -0.00885 2.08625 A11 2.08074 0.01969 0.00000 0.05882 0.05145 2.13218 A12 2.10670 -0.01552 0.00000 -0.04682 -0.04197 2.06473 A13 2.09845 0.00306 0.00000 0.00985 0.00853 2.10698 A14 2.09311 -0.00117 0.00000 -0.00361 -0.00309 2.09001 A15 2.09162 -0.00188 0.00000 -0.00618 -0.00565 2.08598 A16 2.09265 0.00083 0.00000 -0.00025 -0.00030 2.09235 A17 2.09508 -0.00029 0.00000 0.00058 0.00058 2.09566 A18 2.09544 -0.00053 0.00000 -0.00027 -0.00028 2.09516 A19 1.96184 0.01018 0.00000 0.05781 0.05078 2.01262 A20 1.91828 0.02889 0.00000 0.12580 0.11888 2.03715 A21 1.82866 0.00027 0.00000 0.04471 0.03408 1.86274 A22 1.96460 0.00947 0.00000 0.04734 0.04981 2.01441 A23 1.78059 0.02708 0.00000 0.08471 0.07589 1.85648 A24 1.97803 0.00109 0.00000 0.02134 0.02216 2.00019 A25 2.20214 -0.04082 0.00000 -0.16880 -0.16770 2.03444 A26 1.90224 0.00659 0.00000 0.03657 0.03039 1.93263 A27 1.61081 -0.00569 0.00000 -0.03020 -0.02699 1.58381 A28 2.00786 -0.01305 0.00000 -0.01026 -0.02197 1.98589 A29 1.91181 0.01569 0.00000 0.03978 0.03978 1.95159 D1 0.00442 0.00047 0.00000 0.00198 0.00234 0.00676 D2 3.13764 0.00264 0.00000 0.01925 0.01980 -3.12575 D3 -3.13561 -0.00064 0.00000 -0.00517 -0.00521 -3.14082 D4 -0.00239 0.00153 0.00000 0.01210 0.01225 0.00985 D5 0.01060 -0.00150 0.00000 -0.01171 -0.01194 -0.00134 D6 -3.13715 -0.00026 0.00000 0.00006 -0.00040 -3.13755 D7 -3.13255 -0.00040 0.00000 -0.00456 -0.00439 -3.13695 D8 0.00288 0.00084 0.00000 0.00721 0.00714 0.01003 D9 -0.01681 0.00231 0.00000 0.01878 0.01897 0.00216 D10 3.09422 0.00660 0.00000 0.05149 0.05233 -3.13664 D11 3.13318 0.00013 0.00000 0.00147 0.00149 3.13467 D12 -0.03898 0.00442 0.00000 0.03418 0.03485 -0.00413 D13 0.01432 -0.00403 0.00000 -0.02996 -0.03065 -0.01633 D14 -3.08865 -0.00747 0.00000 -0.07543 -0.07654 3.11800 D15 -3.09656 -0.00819 0.00000 -0.06229 -0.06420 3.12242 D16 0.08365 -0.01163 0.00000 -0.10776 -0.11009 -0.02644 D17 0.33690 0.00032 0.00000 -0.04489 -0.04185 0.29505 D18 -1.69249 -0.02465 0.00000 -0.21580 -0.21997 -1.91245 D19 -2.83565 0.00450 0.00000 -0.01220 -0.00803 -2.84368 D20 1.41815 -0.02047 0.00000 -0.18311 -0.18615 1.23200 D21 0.00053 0.00296 0.00000 0.02040 0.02145 0.02199 D22 -3.13871 0.00003 0.00000 -0.00428 -0.00341 3.14107 D23 3.10292 0.00725 0.00000 0.06893 0.06764 -3.11262 D24 -0.03632 0.00431 0.00000 0.04426 0.04278 0.00646 D25 -1.28744 0.01269 0.00000 0.08568 0.08591 -1.20153 D26 1.11933 -0.01120 0.00000 -0.03007 -0.03506 1.08427 D27 2.82694 -0.00469 0.00000 -0.01877 -0.02190 2.80504 D28 1.89303 0.00896 0.00000 0.03906 0.03985 1.93288 D29 -1.98338 -0.01492 0.00000 -0.07670 -0.08112 -2.06450 D30 -0.27577 -0.00842 0.00000 -0.06540 -0.06796 -0.34373 D31 -0.01306 -0.00020 0.00000 0.00049 -0.00008 -0.01314 D32 3.13469 -0.00144 0.00000 -0.01128 -0.01162 3.12307 D33 3.12619 0.00273 0.00000 0.02514 0.02472 -3.13227 D34 -0.00925 0.00149 0.00000 0.01337 0.01319 0.00394 D35 -0.92742 -0.00947 0.00000 -0.09381 -0.08945 -1.01687 D36 1.34006 -0.00068 0.00000 -0.07589 -0.08250 1.25756 D37 -2.92484 -0.01297 0.00000 -0.12015 -0.11594 -3.04078 D38 -1.98931 0.00663 0.00000 0.06918 0.06917 -1.92013 Item Value Threshold Converged? Maximum Force 0.056057 0.000450 NO RMS Force 0.012263 0.000300 NO Maximum Displacement 0.696667 0.001800 NO RMS Displacement 0.178583 0.001200 NO Predicted change in Energy=-3.633669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.159142 -0.986722 -0.054985 2 6 0 1.900188 -1.575558 -0.122580 3 6 0 0.738104 -0.780912 -0.229489 4 6 0 0.872251 0.630318 -0.269830 5 6 0 2.152032 1.208012 -0.182974 6 6 0 3.287453 0.409245 -0.084327 7 1 0 -0.595800 -2.467158 0.033766 8 1 0 4.047913 -1.611937 0.026632 9 1 0 1.810075 -2.659505 -0.084145 10 6 0 -0.569960 -1.421385 -0.292474 11 6 0 -0.292134 1.526681 -0.410028 12 1 0 2.259230 2.292097 -0.214111 13 1 0 4.273349 0.867407 -0.035130 14 1 0 -0.795346 1.494555 -1.381223 15 8 0 -3.345033 -0.464671 1.114613 16 8 0 -1.427165 1.222430 1.187388 17 16 0 -1.916769 -0.319441 1.360349 18 1 0 -1.092948 -1.377962 -1.251716 19 1 0 -0.109700 2.566353 -0.100156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391496 0.000000 3 C 2.436028 1.411854 0.000000 4 C 2.809065 2.438079 1.418165 0.000000 5 C 2.418162 2.795593 2.440733 1.406811 0.000000 6 C 1.402158 2.421861 2.817219 2.432383 1.391741 7 H 4.037222 2.655062 2.166109 3.441177 4.593957 8 H 1.089711 2.153209 3.422139 3.898773 3.404470 9 H 2.149195 1.088365 2.167800 3.425920 3.883863 10 C 3.761852 2.480779 1.457808 2.507981 3.786154 11 C 4.284222 3.809566 2.533569 1.476115 2.475289 12 H 3.403794 3.885363 3.428913 2.165255 1.089816 13 H 2.163249 3.406996 3.905469 3.417421 2.153568 14 H 4.853207 4.275007 2.975855 2.182425 3.194518 15 O 6.629087 5.502460 4.310293 4.571779 5.890614 16 O 5.240044 4.540489 3.272509 2.785929 3.832592 17 S 5.311620 4.283232 3.128721 3.367218 4.611953 18 H 4.434581 3.205131 2.180406 2.976457 4.284784 19 H 4.828220 4.603866 3.455385 2.177441 2.639580 6 7 8 9 10 6 C 0.000000 7 H 4.833973 0.000000 8 H 2.162357 4.721814 0.000000 9 H 3.405859 2.416430 2.473376 0.000000 10 C 4.274829 1.095783 4.632806 2.690894 0.000000 11 C 3.764066 4.029878 5.373789 4.695704 2.963461 12 H 2.149237 5.555461 4.301026 4.973630 4.669090 13 H 1.088266 5.901922 2.490338 4.302236 5.363062 14 H 4.419173 4.211553 5.923640 5.072164 3.120718 15 O 6.796400 3.568818 7.560131 5.729699 3.255184 16 O 4.950370 3.954121 6.273554 5.212096 3.148739 17 S 5.449954 2.849117 6.247142 4.631612 2.400000 18 H 4.872866 1.756692 5.302582 3.381290 1.093411 19 H 4.024179 5.058702 5.895756 5.567350 4.018816 11 12 13 14 15 11 C 0.000000 12 H 2.670900 0.000000 13 H 4.628048 2.473549 0.000000 14 H 1.094291 3.365807 5.281756 0.000000 15 O 3.950975 6.385377 7.818957 4.070463 0.000000 16 O 1.983079 4.086306 5.840929 2.659137 2.555352 17 S 3.030155 5.170883 6.455504 3.473383 1.456508 18 H 3.128369 5.077702 5.942972 2.890795 3.391976 19 H 1.100101 2.387475 4.701251 1.805545 4.596754 16 17 18 19 16 O 0.000000 17 S 1.626959 0.000000 18 H 3.580918 2.936330 0.000000 19 H 2.280266 3.704913 4.224984 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 -3.068268 -0.893051 -0.389185 2 6 0 -1.870054 -1.490576 -0.010361 3 6 0 -0.761854 -0.703602 0.371601 4 6 0 -0.887988 0.708934 0.366374 5 6 0 -2.101785 1.295276 -0.036137 6 6 0 -3.186200 0.504065 -0.403522 7 1 0 0.579340 -2.402407 0.456957 8 1 0 -3.916035 -1.512396 -0.681027 9 1 0 -1.783876 -2.575506 -0.016734 10 6 0 0.484596 -1.353174 0.758411 11 6 0 0.215282 1.597942 0.780346 12 1 0 -2.202737 2.380396 -0.041027 13 1 0 -4.125474 0.969071 -0.696536 14 1 0 0.464907 1.572026 1.845470 15 8 0 3.529029 -0.431779 0.066541 16 8 0 1.704020 1.268805 -0.487697 17 16 0 2.205973 -0.278386 -0.522874 18 1 0 0.757060 -1.303819 1.816180 19 1 0 0.124493 2.635714 0.426781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1998859 0.6059704 0.5156737 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 330.8163886403 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 -0.029510 0.001289 0.010773 Ang= -3.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.470383824486E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-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 -0.006653951 -0.008523801 0.000586774 2 6 0.012439374 0.000026695 0.006369750 3 6 -0.028714502 -0.002163532 -0.003015260 4 6 -0.028562733 0.005347268 0.000286239 5 6 0.011809461 0.000198733 0.004163327 6 6 -0.003343624 0.010018001 -0.001478256 7 1 -0.003002749 0.008124978 0.002491268 8 1 0.000446193 0.000064984 -0.000549644 9 1 -0.000694409 -0.000104893 -0.000762583 10 6 -0.007818752 0.014089420 0.019550045 11 6 0.008060077 -0.002999518 0.039122683 12 1 0.000045547 0.000499637 0.000768447 13 1 0.000022276 -0.000238217 -0.000049536 14 1 -0.018515549 -0.011036132 0.016906093 15 8 0.015808198 -0.006031554 -0.005290282 16 8 0.034275646 -0.034486035 -0.063774199 17 16 0.024258015 0.021704810 -0.031508750 18 1 -0.003594702 0.009489527 0.011810133 19 1 -0.006263814 -0.003980370 0.004373753 ------------------------------------------------------------------- Cartesian Forces: Max 0.063774199 RMS 0.015928037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074130612 RMS 0.013150901 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= -3.20D-02 DEPred=-3.63D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 5.0454D-01 1.5219D+00 Trust test= 8.80D-01 RLast= 5.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.01112 0.01240 0.01368 0.01638 Eigenvalues --- 0.01924 0.02071 0.02087 0.02105 0.02117 Eigenvalues --- 0.02118 0.02130 0.02678 0.04887 0.06403 Eigenvalues --- 0.09595 0.10794 0.14236 0.15973 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16411 0.21627 Eigenvalues --- 0.22002 0.22555 0.24069 0.24502 0.25000 Eigenvalues --- 0.27680 0.31691 0.32641 0.32812 0.32996 Eigenvalues --- 0.33538 0.34868 0.34897 0.34993 0.35000 Eigenvalues --- 0.35794 0.36739 0.41492 0.41760 0.45028 Eigenvalues --- 0.45373 0.45948 0.46504 0.887351000.00000 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=-5.86530882D-02 EMin= 2.53975322D-03 Quartic linear search produced a step of 0.69215. Iteration 1 RMS(Cart)= 0.11835362 RMS(Int)= 0.04474414 Iteration 2 RMS(Cart)= 0.07094319 RMS(Int)= 0.01214106 Iteration 3 RMS(Cart)= 0.01360958 RMS(Int)= 0.00874369 Iteration 4 RMS(Cart)= 0.00038588 RMS(Int)= 0.00873816 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00873816 Iteration 1 RMS(Cart)= 0.00090310 RMS(Int)= 0.00013603 Iteration 2 RMS(Cart)= 0.00005126 RMS(Int)= 0.00013961 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00014003 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62955 -0.00465 -0.00513 -0.01613 -0.02078 2.60877 R2 2.64969 0.00749 0.00325 0.02344 0.02744 2.67714 R3 2.05925 0.00029 0.00058 0.00142 0.00200 2.06126 R4 2.66802 0.00692 0.00818 0.02529 0.03322 2.70124 R5 2.05671 0.00014 -0.00002 0.00044 0.00042 2.05713 R6 2.67994 -0.00161 0.01283 0.00389 0.01408 2.69402 R7 2.75486 -0.01818 -0.03376 -0.08736 -0.12008 2.63478 R8 2.65849 0.00783 0.00766 0.02697 0.03415 2.69264 R9 2.78945 -0.02609 -0.03416 -0.12444 -0.16139 2.62807 R10 2.63001 -0.00547 -0.00550 -0.01867 -0.02390 2.60611 R11 2.05945 0.00048 0.00040 0.00193 0.00234 2.06179 R12 2.05653 -0.00008 -0.00023 -0.00046 -0.00069 2.05584 R13 2.07073 -0.00694 -0.01307 -0.03475 -0.04782 2.02291 R14 4.53534 -0.05779 0.00000 0.00000 0.00000 4.53534 R15 2.06625 -0.00826 -0.02550 -0.04970 -0.07521 1.99104 R16 2.06791 -0.00617 -0.01686 -0.03509 -0.05195 2.01596 R17 3.74748 -0.07413 0.00000 0.00000 0.00000 3.74748 R18 2.07889 -0.00357 -0.01114 -0.02144 -0.03258 2.04631 R19 2.75240 -0.01401 -0.01129 -0.03062 -0.04191 2.71049 R20 3.07451 -0.04198 -0.06857 -0.18476 -0.25234 2.82216 A1 2.09795 0.00152 -0.00012 0.00738 0.00740 2.10535 A2 2.09297 -0.00045 0.00036 -0.00154 -0.00127 2.09170 A3 2.09225 -0.00107 -0.00025 -0.00578 -0.00611 2.08614 A4 2.10621 0.00009 0.00458 0.00192 0.00561 2.11181 A5 2.08822 0.00072 -0.00128 0.00448 0.00359 2.09181 A6 2.08872 -0.00080 -0.00331 -0.00624 -0.00916 2.07956 A7 2.07645 -0.00245 -0.00404 -0.01337 -0.01719 2.05926 A8 2.08810 0.00494 -0.00574 0.02298 0.02065 2.10875 A9 2.11863 -0.00249 0.01006 -0.00958 -0.00353 2.11510 A10 2.08625 0.00258 -0.00613 0.01051 0.00607 2.09232 A11 2.13218 -0.00862 0.03561 -0.02407 0.00375 2.13593 A12 2.06473 0.00603 -0.02905 0.01353 -0.01057 2.05417 A13 2.10698 -0.00172 0.00590 -0.00608 -0.00157 2.10541 A14 2.09001 0.00092 -0.00214 0.00400 0.00243 2.09244 A15 2.08598 0.00081 -0.00391 0.00224 -0.00108 2.08490 A16 2.09235 -0.00001 -0.00021 -0.00019 -0.00047 2.09188 A17 2.09566 -0.00022 0.00040 -0.00114 -0.00072 2.09495 A18 2.09516 0.00023 -0.00019 0.00135 0.00117 2.09633 A19 2.01262 0.00599 0.03515 0.06509 0.06803 2.08065 A20 2.03715 0.00665 0.08228 0.09843 0.14916 2.18631 A21 1.86274 0.00218 0.02359 0.04281 0.02996 1.89270 A22 2.01441 0.00673 0.03448 0.06411 0.07751 2.09192 A23 1.85648 -0.00056 0.05252 -0.00123 0.04302 1.89950 A24 2.00019 0.01022 0.01534 0.10952 0.10777 2.10796 A25 2.03444 -0.01683 -0.11607 -0.21642 -0.32697 1.70746 A26 1.93263 0.00251 0.02104 0.05874 0.04395 1.97658 A27 1.58381 -0.00540 -0.01868 -0.04961 -0.06310 1.52071 A28 1.98589 0.01418 -0.01521 0.03596 0.00859 1.99448 A29 1.95159 0.01661 0.02753 0.09371 0.12124 2.07283 D1 0.00676 0.00006 0.00162 0.00181 0.00379 0.01055 D2 -3.12575 -0.00106 0.01370 -0.01787 -0.00354 -3.12930 D3 -3.14082 0.00075 -0.00361 0.01283 0.00918 -3.13165 D4 0.00985 -0.00037 0.00848 -0.00685 0.00184 0.01170 D5 -0.00134 0.00048 -0.00827 0.00788 -0.00066 -0.00200 D6 -3.13755 0.00025 -0.00028 0.00279 0.00210 -3.13545 D7 -3.13695 -0.00021 -0.00304 -0.00316 -0.00605 3.14019 D8 0.01003 -0.00044 0.00494 -0.00824 -0.00329 0.00674 D9 0.00216 -0.00084 0.01313 -0.01461 -0.00124 0.00092 D10 -3.13664 -0.00157 0.03622 -0.02857 0.00883 -3.12781 D11 3.13467 0.00029 0.00103 0.00513 0.00611 3.14078 D12 -0.00413 -0.00044 0.02412 -0.00883 0.01618 0.01205 D13 -0.01633 0.00110 -0.02122 0.01781 -0.00423 -0.02056 D14 3.11800 0.00035 -0.05298 0.01375 -0.04007 3.07793 D15 3.12242 0.00186 -0.04444 0.03208 -0.01429 3.10813 D16 -0.02644 0.00110 -0.07620 0.02802 -0.05014 -0.07658 D17 0.29505 0.00461 -0.02896 0.07322 0.05104 0.34609 D18 -1.91245 -0.01084 -0.15225 -0.14801 -0.30835 -2.22081 D19 -2.84368 0.00386 -0.00556 0.05892 0.06146 -2.78222 D20 1.23200 -0.01159 -0.12885 -0.16231 -0.29794 0.93406 D21 0.02199 -0.00059 0.01485 -0.00844 0.00749 0.02948 D22 3.14107 -0.00017 -0.00236 -0.00032 -0.00189 3.13918 D23 -3.11262 0.00019 0.04682 -0.00438 0.04162 -3.07100 D24 0.00646 0.00061 0.02961 0.00374 0.03224 0.03871 D25 -1.20153 0.01835 0.05946 0.26835 0.33480 -0.86673 D26 1.08427 0.00024 -0.02427 0.02283 -0.01003 1.07424 D27 2.80504 -0.00255 -0.01516 0.00481 -0.01796 2.78708 D28 1.93288 0.01759 0.02758 0.26433 0.29977 2.23265 D29 -2.06450 -0.00051 -0.05615 0.01881 -0.04507 -2.10957 D30 -0.34373 -0.00331 -0.04704 0.00079 -0.05299 -0.39672 D31 -0.01314 -0.00017 -0.00006 -0.00435 -0.00488 -0.01802 D32 3.12307 0.00006 -0.00804 0.00072 -0.00765 3.11542 D33 -3.13227 -0.00058 0.01711 -0.01248 0.00441 -3.12787 D34 0.00394 -0.00036 0.00913 -0.00741 0.00164 0.00558 D35 -1.01687 0.01099 -0.06191 0.24521 0.17863 -0.83823 D36 1.25756 0.00615 -0.05710 0.15740 0.09112 1.34868 D37 -3.04078 0.00211 -0.08025 0.14649 0.07994 -2.96084 D38 -1.92013 0.02309 0.04788 0.41458 0.46246 -1.45767 Item Value Threshold Converged? Maximum Force 0.041966 0.000450 NO RMS Force 0.008548 0.000300 NO Maximum Displacement 0.942581 0.001800 NO RMS Displacement 0.191617 0.001200 NO Predicted change in Energy=-5.236159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127066 -1.004103 -0.063144 2 6 0 1.874201 -1.580974 -0.120904 3 6 0 0.696827 -0.776052 -0.216669 4 6 0 0.855727 0.640244 -0.251871 5 6 0 2.158626 1.210738 -0.166561 6 6 0 3.274652 0.404703 -0.084748 7 1 0 -0.690698 -2.364845 0.095224 8 1 0 4.013488 -1.636563 0.000339 9 1 0 1.774762 -2.664620 -0.091870 10 6 0 -0.567677 -1.361946 -0.258312 11 6 0 -0.219505 1.506408 -0.418358 12 1 0 2.280549 2.294565 -0.195762 13 1 0 4.266930 0.848884 -0.044525 14 1 0 -0.916333 1.342116 -1.209247 15 8 0 -2.846240 -0.794129 0.647927 16 8 0 -1.473198 1.269781 1.099820 17 16 0 -1.808549 -0.153567 1.403030 18 1 0 -1.301155 -1.174499 -0.991097 19 1 0 -0.144589 2.545706 -0.123691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380502 0.000000 3 C 2.445739 1.429433 0.000000 4 C 2.810423 2.447090 1.425616 0.000000 5 C 2.419523 2.806534 2.467124 1.424882 0.000000 6 C 1.416680 2.430120 2.838445 2.436106 1.379094 7 H 4.056109 2.690702 2.132315 3.397420 4.579517 8 H 1.090770 2.143440 3.433338 3.901143 3.402277 9 H 2.141698 1.088587 2.178120 3.433999 3.895039 10 C 3.717159 2.455529 1.394266 2.456600 3.749647 11 C 4.198617 3.742194 2.467786 1.390713 2.409633 12 H 3.408135 3.897502 3.455039 2.184043 1.091054 13 H 2.175591 3.411040 3.926281 3.423862 2.142609 14 H 4.813250 4.185215 2.841501 2.132929 3.249589 15 O 6.019145 4.846937 3.647079 4.070826 5.452667 16 O 5.261698 4.563119 3.259998 2.765371 3.846734 17 S 5.218560 4.233499 3.047593 3.235305 4.479221 18 H 4.527613 3.317431 2.179549 2.914084 4.282441 19 H 4.827892 4.594019 3.427930 2.155887 2.662476 6 7 8 9 10 6 C 0.000000 7 H 4.840123 0.000000 8 H 2.172530 4.761172 0.000000 9 H 3.416207 2.490655 2.465217 0.000000 10 C 4.232573 1.070480 4.596671 2.685458 0.000000 11 C 3.678884 3.933496 5.288838 4.634779 2.893838 12 H 2.138257 5.533813 4.300616 4.985993 4.635340 13 H 1.087901 5.909793 2.498739 4.307883 5.320423 14 H 4.439324 3.936256 5.885470 4.954236 2.887523 15 O 6.280075 2.723783 6.941537 5.039811 2.517049 16 O 4.969270 3.851237 6.305507 5.239168 3.096850 17 S 5.325794 2.801732 6.169516 4.623876 2.400000 18 H 4.924771 1.723275 5.426037 3.534167 1.053613 19 H 4.034430 4.945673 5.898844 5.552695 3.932795 11 12 13 14 15 11 C 0.000000 12 H 2.630782 0.000000 13 H 4.549745 2.461416 0.000000 14 H 1.066802 3.486312 5.335360 0.000000 15 O 3.650914 6.044486 7.333224 3.425956 0.000000 16 O 1.983079 4.101138 5.868198 2.376367 2.519757 17 S 2.932240 5.026948 6.325485 3.139602 1.434331 18 H 2.947077 5.049314 5.999471 2.555196 2.284375 19 H 1.082858 2.439173 4.727258 1.795174 4.364495 16 17 18 19 16 O 0.000000 17 S 1.493424 0.000000 18 H 3.221185 2.651715 0.000000 19 H 2.211372 3.519334 3.991236 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 -2.990842 -0.901576 -0.356925 2 6 0 -1.790408 -1.499431 -0.029337 3 6 0 -0.655125 -0.715202 0.344022 4 6 0 -0.800476 0.702767 0.368926 5 6 0 -2.043523 1.295478 0.003116 6 6 0 -3.122200 0.508931 -0.342860 7 1 0 0.747390 -2.321215 0.322977 8 1 0 -3.847841 -1.518583 -0.630118 9 1 0 -1.700290 -2.583967 -0.055422 10 6 0 0.560171 -1.322018 0.658361 11 6 0 0.220113 1.548785 0.789322 12 1 0 -2.155580 2.380555 0.024305 13 1 0 -4.074353 0.969650 -0.597168 14 1 0 0.718688 1.361107 1.713588 15 8 0 2.991150 -0.777205 0.299123 16 8 0 1.780721 1.315324 -0.411761 17 16 0 2.158288 -0.108421 -0.658150 18 1 0 1.111862 -1.157741 1.540830 19 1 0 0.226298 2.593568 0.504769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1628617 0.6675244 0.5585693 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 337.1907676057 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.018782 -0.002107 0.004054 Ang= -2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.238843134694E-01 A.U. after 19 cycles NFock= 18 Conv=0.83D-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 -0.012201960 -0.016047774 0.000587229 2 6 0.023065720 -0.000580083 0.011151044 3 6 -0.012375656 -0.004223500 -0.010019708 4 6 -0.000403584 0.003387596 -0.003459330 5 6 0.024094210 -0.003932498 0.009296014 6 6 -0.006452385 0.016980392 -0.001072727 7 1 -0.000115153 -0.008350868 0.000750615 8 1 0.000524293 0.001012842 -0.000847024 9 1 -0.001305153 0.000177086 -0.001117121 10 6 0.014270539 0.003649647 0.022220310 11 6 -0.014351898 0.014359226 0.011060145 12 1 -0.001759160 -0.000254026 0.000497795 13 1 0.000445634 -0.001417608 -0.000400427 14 1 -0.017719211 -0.006510710 0.002346910 15 8 -0.022278905 -0.001864481 0.009879729 16 8 0.025437254 -0.004933226 -0.018308071 17 16 0.010675328 -0.007554045 -0.026768258 18 1 -0.010885130 0.011539587 -0.005911428 19 1 0.001335215 0.004562443 0.000114302 ------------------------------------------------------------------- Cartesian Forces: Max 0.026768258 RMS 0.010971205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050213680 RMS 0.010176615 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= -2.32D-02 DEPred=-5.24D-02 R= 4.42D-01 Trust test= 4.42D-01 RLast= 9.82D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01041 0.01271 0.01588 0.01734 Eigenvalues --- 0.01901 0.02072 0.02090 0.02105 0.02117 Eigenvalues --- 0.02118 0.02131 0.02889 0.04450 0.07734 Eigenvalues --- 0.08564 0.11076 0.13861 0.15970 0.15993 Eigenvalues --- 0.15998 0.16000 0.16015 0.16303 0.21998 Eigenvalues --- 0.22403 0.22660 0.23779 0.24603 0.25123 Eigenvalues --- 0.28589 0.31711 0.32611 0.32803 0.33000 Eigenvalues --- 0.34035 0.34868 0.34897 0.34993 0.35000 Eigenvalues --- 0.35627 0.37000 0.41530 0.42914 0.45059 Eigenvalues --- 0.45672 0.45908 0.46568 0.888541000.00000 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=-3.82029477D-02 EMin= 3.24175483D-03 Quartic linear search produced a step of -0.23124. Iteration 1 RMS(Cart)= 0.11957024 RMS(Int)= 0.02475107 Iteration 2 RMS(Cart)= 0.04596631 RMS(Int)= 0.00424619 Iteration 3 RMS(Cart)= 0.00472923 RMS(Int)= 0.00153889 Iteration 4 RMS(Cart)= 0.00004018 RMS(Int)= 0.00153871 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153871 Iteration 1 RMS(Cart)= 0.00034733 RMS(Int)= 0.00004835 Iteration 2 RMS(Cart)= 0.00002036 RMS(Int)= 0.00004967 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00004983 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60877 -0.01214 0.00480 -0.03298 -0.02804 2.58073 R2 2.67714 0.01024 -0.00635 0.03989 0.03377 2.71091 R3 2.06126 -0.00021 -0.00046 0.00102 0.00055 2.06181 R4 2.70124 0.01232 -0.00768 0.04286 0.03510 2.73634 R5 2.05713 -0.00009 -0.00010 0.00043 0.00033 2.05746 R6 2.69402 0.00598 -0.00326 0.00464 0.00062 2.69465 R7 2.63478 -0.00811 0.02777 -0.09983 -0.07157 2.56322 R8 2.69264 0.01540 -0.00790 0.04951 0.04149 2.73412 R9 2.62807 0.01913 0.03732 -0.09521 -0.05890 2.56917 R10 2.60611 -0.00848 0.00553 -0.03104 -0.02543 2.58068 R11 2.06179 -0.00046 -0.00054 0.00139 0.00085 2.06264 R12 2.05584 -0.00019 0.00016 -0.00072 -0.00056 2.05528 R13 2.02291 0.00808 0.01106 -0.02003 -0.00897 2.01394 R14 4.53534 -0.00742 0.00000 0.00000 0.00000 4.53534 R15 1.99104 0.01374 0.01739 -0.01900 -0.00161 1.98943 R16 2.01596 0.01084 0.01201 -0.01262 -0.00061 2.01536 R17 3.74748 -0.02807 0.00000 0.00000 0.00000 3.74748 R18 2.04631 0.00450 0.00753 -0.01074 -0.00320 2.04310 R19 2.71049 0.01175 0.00969 -0.02282 -0.01313 2.69736 R20 2.82216 0.00650 0.05835 -0.17373 -0.11525 2.70691 A1 2.10535 0.00093 -0.00171 0.00839 0.00669 2.11204 A2 2.09170 0.00069 0.00029 0.00191 0.00219 2.09389 A3 2.08614 -0.00161 0.00141 -0.01030 -0.00889 2.07725 A4 2.11181 0.00063 -0.00130 0.00113 -0.00053 2.11129 A5 2.09181 0.00110 -0.00083 0.00988 0.00911 2.10092 A6 2.07956 -0.00173 0.00212 -0.01097 -0.00880 2.07076 A7 2.05926 0.00154 0.00398 -0.00909 -0.00506 2.05421 A8 2.10875 0.00363 -0.00478 0.03571 0.03193 2.14068 A9 2.11510 -0.00523 0.00082 -0.02692 -0.02739 2.08771 A10 2.09232 -0.00743 -0.00140 0.00105 0.00000 2.09232 A11 2.13593 0.00549 -0.00087 -0.03507 -0.03907 2.09686 A12 2.05417 0.00211 0.00244 0.03587 0.03971 2.09388 A13 2.10541 0.00258 0.00036 -0.00345 -0.00346 2.10195 A14 2.09244 -0.00305 -0.00056 -0.00344 -0.00383 2.08861 A15 2.08490 0.00044 0.00025 0.00702 0.00746 2.09236 A16 2.09188 0.00167 0.00011 0.00160 0.00165 2.09353 A17 2.09495 -0.00232 0.00017 -0.00733 -0.00717 2.08778 A18 2.09633 0.00066 -0.00027 0.00581 0.00554 2.10187 A19 2.08065 0.00206 -0.01573 0.03981 0.02800 2.10865 A20 2.18631 -0.00384 -0.03449 0.02821 -0.00240 2.18391 A21 1.89270 0.00326 -0.00693 0.02298 0.02029 1.91299 A22 2.09192 0.01878 -0.01792 0.09480 0.07132 2.16324 A23 1.89950 -0.00877 -0.00995 -0.04456 -0.05615 1.84335 A24 2.10796 -0.01364 -0.02492 0.03621 0.00820 2.11616 A25 1.70746 -0.01378 0.07561 -0.22819 -0.14994 1.55752 A26 1.97658 -0.00048 -0.01016 0.01264 -0.00004 1.97655 A27 1.52071 0.01172 0.01459 -0.03076 -0.01292 1.50779 A28 1.99448 0.02468 -0.00199 0.12949 0.12340 2.11787 A29 2.07283 0.00968 -0.02804 0.11860 0.09056 2.16339 D1 0.01055 0.00184 -0.00088 0.01828 0.01777 0.02832 D2 -3.12930 0.00195 0.00082 -0.00803 -0.00698 -3.13628 D3 -3.13165 0.00079 -0.00212 0.02350 0.02155 -3.11010 D4 0.01170 0.00090 -0.00043 -0.00281 -0.00321 0.00849 D5 -0.00200 -0.00079 0.00015 0.00557 0.00569 0.00369 D6 -3.13545 -0.00114 -0.00048 -0.00605 -0.00675 3.14098 D7 3.14019 0.00026 0.00140 0.00036 0.00195 -3.14104 D8 0.00674 -0.00009 0.00076 -0.01126 -0.01050 -0.00376 D9 0.00092 -0.00012 0.00029 -0.02449 -0.02429 -0.02337 D10 -3.12781 0.00505 -0.00204 0.00132 -0.00016 -3.12797 D11 3.14078 -0.00022 -0.00141 0.00166 0.00006 3.14084 D12 0.01205 0.00494 -0.00374 0.02747 0.02419 0.03623 D13 -0.02056 -0.00244 0.00098 0.00798 0.00863 -0.01193 D14 3.07793 0.00227 0.00927 0.06070 0.06871 -3.13655 D15 3.10813 -0.00755 0.00331 -0.01744 -0.01428 3.09385 D16 -0.07658 -0.00284 0.01159 0.03529 0.04580 -0.03077 D17 0.34609 -0.00524 -0.01180 0.00679 -0.00587 0.34022 D18 -2.22081 -0.00953 0.07130 -0.19548 -0.12363 -2.34444 D19 -2.78222 0.00004 -0.01421 0.03327 0.01852 -2.76370 D20 0.93406 -0.00426 0.06890 -0.16899 -0.09924 0.83482 D21 0.02948 0.00354 -0.00173 0.01528 0.01406 0.04353 D22 3.13918 0.00231 0.00044 0.02013 0.02108 -3.12292 D23 -3.07100 -0.00105 -0.00962 -0.03332 -0.04400 -3.11500 D24 0.03871 -0.00227 -0.00746 -0.02846 -0.03698 0.00173 D25 -0.86673 0.00205 -0.07742 0.23985 0.16415 -0.70258 D26 1.07424 -0.01129 0.00232 -0.03310 -0.03364 1.04059 D27 2.78708 -0.00832 0.00415 -0.08469 -0.08243 2.70465 D28 2.23265 0.00644 -0.06932 0.29071 0.22335 2.45600 D29 -2.10957 -0.00691 0.01042 0.01777 0.02556 -2.08401 D30 -0.39672 -0.00393 0.01225 -0.03382 -0.02323 -0.41996 D31 -0.01802 -0.00199 0.00113 -0.02216 -0.02140 -0.03942 D32 3.11542 -0.00166 0.00177 -0.01059 -0.00891 3.10651 D33 -3.12787 -0.00071 -0.00102 -0.02680 -0.02823 3.12709 D34 0.00558 -0.00037 -0.00038 -0.01524 -0.01574 -0.01016 D35 -0.83823 -0.02866 -0.04131 -0.17881 -0.22199 -1.06023 D36 1.34868 -0.01807 -0.02107 -0.20722 -0.22412 1.12456 D37 -2.96084 -0.01711 -0.01849 -0.19935 -0.21944 3.10291 D38 -1.45767 -0.05021 -0.10694 -0.24404 -0.35098 -1.80865 Item Value Threshold Converged? Maximum Force 0.050214 0.000450 NO RMS Force 0.009797 0.000300 NO Maximum Displacement 0.761983 0.001800 NO RMS Displacement 0.149329 0.001200 NO Predicted change in Energy=-3.208379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.157166 -0.999174 -0.027196 2 6 0 1.922782 -1.577595 -0.109403 3 6 0 0.732068 -0.771460 -0.279912 4 6 0 0.891866 0.644643 -0.329249 5 6 0 2.209791 1.226417 -0.195290 6 6 0 3.309809 0.426511 -0.072521 7 1 0 -0.703602 -2.290476 0.016949 8 1 0 4.046283 -1.623764 0.071670 9 1 0 1.818505 -2.660598 -0.068954 10 6 0 -0.511472 -1.308570 -0.350114 11 6 0 -0.193362 1.449202 -0.481986 12 1 0 2.326018 2.311517 -0.215998 13 1 0 4.303586 0.863175 -0.004567 14 1 0 -1.008941 1.231662 -1.133819 15 8 0 -3.249464 -0.615540 1.017342 16 8 0 -1.365851 1.064456 1.070381 17 16 0 -1.898961 -0.245996 1.294821 18 1 0 -1.245793 -1.045816 -1.057251 19 1 0 -0.185548 2.473252 -0.135321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365662 0.000000 3 C 2.448840 1.448008 0.000000 4 C 2.815130 2.459566 1.425945 0.000000 5 C 2.424671 2.819971 2.486431 1.446836 0.000000 6 C 1.434549 2.437549 2.850069 2.441299 1.365636 7 H 4.071233 2.724345 2.111086 3.358615 4.571810 8 H 1.091062 2.131707 3.440066 3.905990 3.401103 9 H 2.134031 1.088763 2.189450 3.442533 3.908702 10 C 3.695796 2.460876 1.356395 2.405169 3.722285 11 C 4.174616 3.711925 2.414249 1.359545 2.430427 12 H 3.418643 3.911413 3.471240 2.201837 1.091503 13 H 2.187038 3.411243 3.937459 3.434095 2.133611 14 H 4.853626 4.187643 2.787969 2.145924 3.352775 15 O 6.502549 5.380264 4.190440 4.533430 5.887848 16 O 5.091260 4.380346 3.097603 2.689329 3.796495 17 S 5.280097 4.283774 3.110983 3.349561 4.611971 18 H 4.522084 3.349788 2.142770 2.820856 4.224581 19 H 4.821117 4.566737 3.375068 2.131253 2.701082 6 7 8 9 10 6 C 0.000000 7 H 4.847421 0.000000 8 H 2.183303 4.796760 0.000000 9 H 3.428446 2.550567 2.461259 0.000000 10 C 4.205919 1.065734 4.588070 2.708473 0.000000 11 C 3.672297 3.807161 5.265382 4.594416 2.779189 12 H 2.131121 5.514635 4.304474 5.000111 4.601561 13 H 1.087605 5.917593 2.501376 4.312395 5.293455 14 H 4.519538 3.717924 5.929752 4.927279 2.704524 15 O 6.730360 3.207431 7.425547 5.571949 3.137966 16 O 4.855409 3.578249 6.124961 5.031325 2.894654 17 S 5.427079 2.691048 6.224168 4.637859 2.400000 18 H 4.887838 1.731201 5.441926 3.601969 1.052764 19 H 4.051001 4.794233 5.893792 5.511538 3.801913 11 12 13 14 15 11 C 0.000000 12 H 2.676119 0.000000 13 H 4.560033 2.460320 0.000000 14 H 1.066480 3.623594 5.443706 0.000000 15 O 3.981320 6.416759 7.763986 3.613806 0.000000 16 O 1.983079 4.103636 5.773954 2.239161 2.524520 17 S 2.989952 5.164678 6.433527 2.978910 1.427381 18 H 2.768331 4.973653 5.962215 2.291040 2.916123 19 H 1.081164 2.518061 4.770930 1.793467 4.500762 16 17 18 19 16 O 0.000000 17 S 1.432434 0.000000 18 H 2.999080 2.568771 0.000000 19 H 2.198076 3.517869 3.789184 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 -3.012312 -0.953344 -0.379885 2 6 0 -1.825413 -1.515768 -0.005743 3 6 0 -0.710285 -0.692728 0.413568 4 6 0 -0.886443 0.722154 0.393644 5 6 0 -2.142902 1.285925 -0.049985 6 6 0 -3.180653 0.471118 -0.402297 7 1 0 0.765225 -2.200832 0.485520 8 1 0 -3.851328 -1.589976 -0.664784 9 1 0 -1.707531 -2.598097 0.002764 10 6 0 0.487995 -1.213989 0.777190 11 6 0 0.130043 1.542047 0.771656 12 1 0 -2.267932 2.369814 -0.080477 13 1 0 -4.135606 0.894874 -0.704590 14 1 0 0.776913 1.347094 1.596842 15 8 0 3.461048 -0.517293 0.054417 16 8 0 1.628133 1.139538 -0.463785 17 16 0 2.206994 -0.168967 -0.531615 18 1 0 1.039976 -0.928594 1.627001 19 1 0 0.194741 2.558733 0.409606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3379607 0.6186658 0.5313678 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 335.6281879024 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.021199 0.000214 -0.010478 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.119661097878E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-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 -0.005272067 -0.008481448 -0.000013146 2 6 0.010904962 -0.000457385 0.008532969 3 6 0.017703871 -0.002627726 -0.004001674 4 6 0.022131056 0.005962805 -0.004648864 5 6 0.011566857 -0.004187297 0.007746631 6 6 -0.004006480 0.008561493 0.000027685 7 1 0.001342221 -0.013911066 -0.001477348 8 1 0.000887410 0.001659751 -0.000403528 9 1 -0.001710238 0.000427296 -0.000565169 10 6 -0.026387498 -0.020319355 0.013733731 11 6 -0.021262458 0.027039237 0.006002428 12 1 -0.003096562 -0.000954169 -0.000436206 13 1 0.000817157 -0.001999857 -0.000278475 14 1 -0.010794655 -0.005065601 -0.001443287 15 8 -0.000936946 -0.006816867 -0.002118639 16 8 0.020722140 0.025529103 -0.009757950 17 16 -0.003992248 -0.022762515 0.000570722 18 1 -0.011325928 0.010684499 -0.007363786 19 1 0.002709405 0.007719104 -0.004106095 ------------------------------------------------------------------- Cartesian Forces: Max 0.027039237 RMS 0.010678770 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 0.039454286 RMS 0.009165185 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= -1.19D-02 DEPred=-3.21D-02 R= 3.71D-01 Trust test= 3.71D-01 RLast= 6.97D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00996 0.01320 0.01571 0.01789 Eigenvalues --- 0.02032 0.02073 0.02092 0.02105 0.02117 Eigenvalues --- 0.02119 0.02131 0.03167 0.04353 0.07633 Eigenvalues --- 0.10452 0.11828 0.13890 0.15822 0.15993 Eigenvalues --- 0.15998 0.16000 0.16006 0.17068 0.18639 Eigenvalues --- 0.21995 0.22490 0.23769 0.24456 0.25633 Eigenvalues --- 0.28955 0.31632 0.32615 0.32808 0.33017 Eigenvalues --- 0.33418 0.34868 0.34898 0.34993 0.35000 Eigenvalues --- 0.36065 0.38649 0.41529 0.42441 0.44551 Eigenvalues --- 0.45761 0.46041 0.48366 0.886011000.00000 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=-2.22069053D-02 EMin= 4.27499965D-03 Quartic linear search produced a step of -0.30665. Iteration 1 RMS(Cart)= 0.10439064 RMS(Int)= 0.00476437 Iteration 2 RMS(Cart)= 0.00632100 RMS(Int)= 0.00075611 Iteration 3 RMS(Cart)= 0.00001920 RMS(Int)= 0.00075597 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075597 Iteration 1 RMS(Cart)= 0.00010805 RMS(Int)= 0.00001461 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58073 -0.00503 0.00860 -0.01959 -0.01107 2.56965 R2 2.71091 0.00401 -0.01035 0.01140 0.00095 2.71185 R3 2.06181 -0.00026 -0.00017 -0.00132 -0.00149 2.06032 R4 2.73634 0.00654 -0.01076 0.01951 0.00876 2.74510 R5 2.05746 -0.00028 -0.00010 -0.00070 -0.00081 2.05666 R6 2.69465 0.03389 -0.00019 0.05407 0.05417 2.74882 R7 2.56322 0.03945 0.02195 0.08729 0.10912 2.67234 R8 2.73412 0.00430 -0.01272 0.02052 0.00788 2.74200 R9 2.56917 0.03321 0.01806 0.13675 0.15510 2.72427 R10 2.58068 -0.00422 0.00780 -0.01283 -0.00505 2.57563 R11 2.06264 -0.00127 -0.00026 -0.00354 -0.00380 2.05884 R12 2.05528 -0.00007 0.00017 -0.00026 -0.00009 2.05519 R13 2.01394 0.01207 0.00275 0.04854 0.05129 2.06524 R14 4.53534 -0.00928 0.00000 0.00000 0.00000 4.53534 R15 1.98943 0.01551 0.00049 0.07441 0.07490 2.06434 R16 2.01536 0.01017 0.00019 0.05185 0.05204 2.06739 R17 3.74748 -0.01005 0.00000 0.00000 0.00000 3.74748 R18 2.04310 0.00601 0.00098 0.02808 0.02906 2.07217 R19 2.69736 0.00306 0.00403 0.02058 0.02461 2.72197 R20 2.70691 0.02789 0.03534 0.11549 0.15076 2.85767 A1 2.11204 0.00236 -0.00205 -0.00020 -0.00236 2.10969 A2 2.09389 0.00074 -0.00067 0.01007 0.00943 2.10332 A3 2.07725 -0.00310 0.00273 -0.00985 -0.00708 2.07016 A4 2.11129 0.00352 0.00016 0.00894 0.00914 2.12043 A5 2.10092 0.00007 -0.00279 0.00510 0.00231 2.10323 A6 2.07076 -0.00361 0.00270 -0.01404 -0.01133 2.05943 A7 2.05421 -0.00619 0.00155 -0.00298 -0.00155 2.05266 A8 2.14068 -0.01220 -0.00979 -0.03048 -0.04067 2.10001 A9 2.08771 0.01841 0.00840 0.03238 0.04108 2.12879 A10 2.09232 -0.00577 0.00000 -0.02626 -0.02633 2.06599 A11 2.09686 0.00632 0.01198 0.02058 0.03341 2.13027 A12 2.09388 -0.00057 -0.01218 0.00510 -0.00758 2.08629 A13 2.10195 0.00345 0.00106 0.01532 0.01650 2.11845 A14 2.08861 -0.00484 0.00117 -0.02498 -0.02390 2.06471 A15 2.09236 0.00140 -0.00229 0.00938 0.00698 2.09934 A16 2.09353 0.00263 -0.00051 0.00421 0.00368 2.09721 A17 2.08778 -0.00351 0.00220 -0.01450 -0.01228 2.07550 A18 2.10187 0.00088 -0.00170 0.01029 0.00861 2.11047 A19 2.10865 -0.00126 -0.00858 0.00197 -0.00686 2.10179 A20 2.18391 -0.00282 0.00074 -0.04599 -0.04549 2.13842 A21 1.91299 0.00328 -0.00622 0.03242 0.02593 1.93892 A22 2.16324 -0.00261 -0.02187 0.03510 0.01673 2.17997 A23 1.84335 -0.01644 0.01722 -0.08833 -0.07052 1.77283 A24 2.11616 0.00418 -0.00252 -0.03857 -0.03894 2.07723 A25 1.55752 0.00599 0.04598 0.02405 0.06937 1.62689 A26 1.97655 -0.00049 0.00001 0.00484 0.00524 1.98178 A27 1.50779 0.00770 0.00396 0.06755 0.06971 1.57750 A28 2.11787 -0.00774 -0.03784 0.04932 0.01289 2.13076 A29 2.16339 0.01477 -0.02777 0.02918 0.00141 2.16480 D1 0.02832 0.00026 -0.00545 0.01459 0.00885 0.03717 D2 -3.13628 -0.00059 0.00214 0.01434 0.01630 -3.11998 D3 -3.11010 0.00060 -0.00661 0.00741 0.00058 -3.10952 D4 0.00849 -0.00025 0.00098 0.00716 0.00803 0.01652 D5 0.00369 0.00012 -0.00175 -0.00835 -0.01016 -0.00647 D6 3.14098 0.00015 0.00207 -0.00532 -0.00323 3.13775 D7 -3.14104 -0.00021 -0.00060 -0.00120 -0.00201 3.14013 D8 -0.00376 -0.00017 0.00322 0.00183 0.00492 0.00116 D9 -0.02337 -0.00041 0.00745 0.00083 0.00852 -0.01484 D10 -3.12797 -0.00140 0.00005 0.03404 0.03349 -3.09448 D11 3.14084 0.00039 -0.00002 0.00084 0.00109 -3.14126 D12 0.03623 -0.00060 -0.00742 0.03405 0.02606 0.06229 D13 -0.01193 0.00046 -0.00265 -0.02146 -0.02372 -0.03565 D14 -3.13655 0.00172 -0.02107 0.01802 -0.00229 -3.13884 D15 3.09385 0.00076 0.00438 -0.05498 -0.05094 3.04290 D16 -0.03077 0.00202 -0.01404 -0.01550 -0.02952 -0.06029 D17 0.34022 -0.00625 0.00180 -0.18551 -0.18363 0.15659 D18 -2.34444 -0.00482 0.03791 -0.16161 -0.12373 -2.46817 D19 -2.76370 -0.00674 -0.00568 -0.15093 -0.15658 -2.92028 D20 0.83482 -0.00531 0.03043 -0.12703 -0.09667 0.73815 D21 0.04353 -0.00018 -0.00431 0.02810 0.02335 0.06688 D22 -3.12292 0.00004 -0.00646 0.01518 0.00837 -3.11455 D23 -3.11500 -0.00137 0.01349 -0.01116 0.00289 -3.11211 D24 0.00173 -0.00115 0.01134 -0.02408 -0.01209 -0.01037 D25 -0.70258 0.00768 -0.05034 0.02566 -0.02547 -0.72805 D26 1.04059 0.00221 0.01032 0.00564 0.01647 1.05707 D27 2.70465 0.00254 0.02528 0.01872 0.04496 2.74961 D28 2.45600 0.00899 -0.06849 0.06548 -0.00363 2.45237 D29 -2.08401 0.00352 -0.00784 0.04546 0.03832 -2.04569 D30 -0.41996 0.00385 0.00712 0.05854 0.06680 -0.35315 D31 -0.03942 -0.00030 0.00656 -0.01358 -0.00695 -0.04638 D32 3.10651 -0.00032 0.00273 -0.01657 -0.01398 3.09254 D33 3.12709 -0.00043 0.00866 -0.00015 0.00876 3.13584 D34 -0.01016 -0.00045 0.00483 -0.00313 0.00174 -0.00843 D35 -1.06023 0.00824 0.06807 0.04411 0.11326 -0.94696 D36 1.12456 0.00451 0.06873 0.07313 0.13840 1.26295 D37 3.10291 0.00325 0.06729 0.07338 0.14294 -3.03734 D38 -1.80865 0.00790 0.10763 -0.22358 -0.11595 -1.92461 Item Value Threshold Converged? Maximum Force 0.039438 0.000450 NO RMS Force 0.009153 0.000300 NO Maximum Displacement 0.431412 0.001800 NO RMS Displacement 0.105220 0.001200 NO Predicted change in Energy=-1.556087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143879 -1.011688 0.007767 2 6 0 1.914575 -1.581136 -0.108867 3 6 0 0.721766 -0.776895 -0.310302 4 6 0 0.883952 0.667623 -0.364680 5 6 0 2.211522 1.220207 -0.170701 6 6 0 3.300392 0.414546 -0.019229 7 1 0 -0.667815 -2.448335 -0.123894 8 1 0 4.032145 -1.632203 0.128761 9 1 0 1.800534 -2.662690 -0.067493 10 6 0 -0.550943 -1.390298 -0.371443 11 6 0 -0.234618 1.556436 -0.557264 12 1 0 2.327429 2.303407 -0.186100 13 1 0 4.297972 0.836091 0.080351 14 1 0 -1.056647 1.385282 -1.258583 15 8 0 -3.149727 -0.736565 1.245636 16 8 0 -1.351689 1.139374 1.027291 17 16 0 -1.790836 -0.270824 1.351765 18 1 0 -1.329478 -1.060021 -1.062917 19 1 0 -0.147529 2.599538 -0.230519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359802 0.000000 3 C 2.454164 1.452643 0.000000 4 C 2.840083 2.486874 1.454611 0.000000 5 C 2.425386 2.817716 2.495450 1.451006 0.000000 6 C 1.435050 2.431310 2.855444 2.454092 1.362964 7 H 4.075573 2.724150 2.181604 3.489290 4.663793 8 H 1.090273 2.131473 3.447163 3.929861 3.397144 9 H 2.129799 1.088336 2.186074 3.466905 3.905951 10 C 3.733477 2.486794 1.414140 2.508786 3.806080 11 C 4.281210 3.829419 2.533791 1.441623 2.499216 12 H 3.419654 3.907185 3.475894 2.188906 1.089493 13 H 2.179791 3.399907 3.942534 3.447023 2.136316 14 H 4.999352 4.353119 2.955842 2.253890 3.448429 15 O 6.420084 5.309909 4.172653 4.564584 5.880302 16 O 5.086908 4.400058 3.124173 2.675485 3.760079 17 S 5.167845 4.192902 3.054790 3.313813 4.534308 18 H 4.599959 3.421353 2.203224 2.893365 4.305133 19 H 4.891942 4.663165 3.487454 2.194139 2.733359 6 7 8 9 10 6 C 0.000000 7 H 4.894252 0.000000 8 H 2.178657 4.776979 0.000000 9 H 3.423636 2.478281 2.465868 0.000000 10 C 4.267821 1.092877 4.616646 2.690876 0.000000 11 C 3.753624 4.051378 5.370598 4.709857 2.969484 12 H 2.131267 5.617331 4.300491 4.995379 4.686452 13 H 1.087558 5.957197 2.483039 4.301223 5.354708 14 H 4.632722 4.016881 6.076656 5.095907 2.957465 15 O 6.673003 3.311443 7.323173 5.471686 3.129854 16 O 4.823115 3.829434 6.121656 5.058731 2.999481 17 S 5.316950 2.860122 6.103786 4.542384 2.400000 18 H 4.969842 1.801937 5.522182 3.654641 1.092399 19 H 4.087419 5.075735 5.958724 5.613606 4.012654 11 12 13 14 15 11 C 0.000000 12 H 2.694404 0.000000 13 H 4.633553 2.471245 0.000000 14 H 1.094018 3.666762 5.546737 0.000000 15 O 4.123853 6.425771 7.700607 3.892857 0.000000 16 O 1.983079 4.045146 5.736492 2.317918 2.607635 17 S 3.066771 5.094291 6.317858 3.177364 1.440404 18 H 2.881016 5.045238 6.047354 2.468245 2.957591 19 H 1.096543 2.493007 4.792584 1.832438 4.724596 16 17 18 19 16 O 0.000000 17 S 1.512214 0.000000 18 H 3.034270 2.581931 0.000000 19 H 2.272480 3.666477 3.934750 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 -2.960627 -1.002100 -0.396879 2 6 0 -1.786907 -1.529203 0.043127 3 6 0 -0.692003 -0.681776 0.482700 4 6 0 -0.886554 0.758343 0.418676 5 6 0 -2.136578 1.262024 -0.119064 6 6 0 -3.142738 0.418612 -0.485087 7 1 0 0.728964 -2.319033 0.726908 8 1 0 -3.782655 -1.653345 -0.694950 9 1 0 -1.648252 -2.607711 0.088641 10 6 0 0.538000 -1.254169 0.881760 11 6 0 0.137070 1.687619 0.827229 12 1 0 -2.270778 2.340872 -0.190288 13 1 0 -4.093341 0.805621 -0.844751 14 1 0 0.767416 1.574435 1.714207 15 8 0 3.439898 -0.603513 -0.093752 16 8 0 1.611561 1.227550 -0.416481 17 16 0 2.139651 -0.183225 -0.549251 18 1 0 1.120193 -0.868457 1.721769 19 1 0 0.114391 2.710812 0.433568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1291027 0.6302965 0.5354138 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 332.7902111210 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009802 -0.001727 -0.002370 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.796986339452E-02 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0002 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 0.001537487 -0.000235902 0.000835298 2 6 -0.005690933 0.001910500 0.003586387 3 6 -0.021840603 0.005268059 -0.004165547 4 6 -0.027970488 0.009499087 -0.008694595 5 6 -0.008182615 -0.002791461 0.001163722 6 6 -0.000507187 0.001532793 -0.000093631 7 1 0.002102510 0.007179436 -0.002039730 8 1 0.000939715 0.000786404 -0.000157996 9 1 -0.001439524 -0.000226024 -0.000719430 10 6 0.004308266 0.015072789 0.010123264 11 6 0.016683452 -0.022078437 0.022816009 12 1 -0.001549272 0.000347289 0.000242351 13 1 0.000412020 -0.000816505 0.000201914 14 1 0.004387794 -0.005711354 0.009818877 15 8 0.010371245 0.000581135 -0.003316780 16 8 0.009488272 -0.019069142 -0.016956693 17 16 0.010037963 0.012278594 -0.014565708 18 1 0.005605185 0.001034841 0.005870531 19 1 0.001306711 -0.004562103 -0.003948245 ------------------------------------------------------------------- Cartesian Forces: Max 0.027970488 RMS 0.009253250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048380690 RMS 0.008669114 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 4 5 DE= -4.00D-03 DEPred=-1.56D-02 R= 2.57D-01 Trust test= 2.57D-01 RLast= 5.15D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.01000 0.01323 0.01607 0.01872 Eigenvalues --- 0.02073 0.02089 0.02107 0.02118 0.02119 Eigenvalues --- 0.02128 0.02190 0.03321 0.04605 0.07839 Eigenvalues --- 0.10222 0.11742 0.15129 0.15961 0.15971 Eigenvalues --- 0.15992 0.15999 0.16000 0.16486 0.21518 Eigenvalues --- 0.21991 0.22341 0.23253 0.24489 0.25438 Eigenvalues --- 0.30992 0.31767 0.32638 0.32801 0.33008 Eigenvalues --- 0.33318 0.34866 0.34897 0.34993 0.35000 Eigenvalues --- 0.36639 0.37911 0.41542 0.44139 0.44822 Eigenvalues --- 0.45777 0.45952 0.60281 0.886391000.00000 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=-1.02442627D-02 EMin= 4.70431312D-03 Quartic linear search produced a step of -0.42049. Iteration 1 RMS(Cart)= 0.08923830 RMS(Int)= 0.00875742 Iteration 2 RMS(Cart)= 0.01444346 RMS(Int)= 0.00117033 Iteration 3 RMS(Cart)= 0.00019274 RMS(Int)= 0.00115503 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115503 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115503 Iteration 1 RMS(Cart)= 0.00022528 RMS(Int)= 0.00003292 Iteration 2 RMS(Cart)= 0.00001336 RMS(Int)= 0.00003383 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56965 0.00278 0.00466 -0.00582 -0.00110 2.56855 R2 2.71185 0.00025 -0.00040 0.00928 0.00900 2.72085 R3 2.06032 0.00030 0.00063 0.00033 0.00095 2.06127 R4 2.74510 -0.00461 -0.00368 0.00765 0.00391 2.74901 R5 2.05666 0.00035 0.00034 0.00013 0.00047 2.05713 R6 2.74882 -0.01907 -0.02278 0.01767 -0.00562 2.74319 R7 2.67234 -0.02743 -0.04588 -0.00191 -0.04764 2.62469 R8 2.74200 -0.00961 -0.00331 -0.00150 -0.00486 2.73714 R9 2.72427 -0.04838 -0.06522 -0.05009 -0.11588 2.60840 R10 2.57563 -0.00048 0.00212 -0.00918 -0.00700 2.56863 R11 2.05884 0.00018 0.00160 -0.00143 0.00017 2.05901 R12 2.05519 0.00008 0.00004 -0.00012 -0.00008 2.05510 R13 2.06524 -0.00764 -0.02157 0.00102 -0.02055 2.04469 R14 4.53534 -0.02554 0.00000 0.00000 0.00000 4.53534 R15 2.06434 -0.00740 -0.03150 0.00270 -0.02880 2.03554 R16 2.06739 -0.00870 -0.02188 -0.00458 -0.02646 2.04093 R17 3.74748 -0.02379 0.00000 0.00000 0.00000 3.74748 R18 2.07217 -0.00541 -0.01222 -0.00405 -0.01627 2.05590 R19 2.72197 -0.00973 -0.01035 -0.00879 -0.01913 2.70283 R20 2.85767 -0.02510 -0.06339 -0.02970 -0.09294 2.76473 A1 2.10969 -0.00219 0.00099 0.00040 0.00140 2.11109 A2 2.10332 0.00231 -0.00397 0.01004 0.00607 2.10939 A3 2.07016 -0.00011 0.00298 -0.01043 -0.00746 2.06270 A4 2.12043 -0.00138 -0.00384 0.00473 0.00069 2.12112 A5 2.10323 0.00220 -0.00097 0.00903 0.00808 2.11131 A6 2.05943 -0.00084 0.00476 -0.01399 -0.00922 2.05021 A7 2.05266 0.00097 0.00065 -0.01023 -0.00937 2.04329 A8 2.10001 0.00063 0.01710 -0.01526 0.00248 2.10249 A9 2.12879 -0.00152 -0.01727 0.02469 0.00667 2.13546 A10 2.06599 0.00619 0.01107 0.00233 0.01348 2.07947 A11 2.13027 -0.00761 -0.01405 -0.00911 -0.02507 2.10520 A12 2.08629 0.00140 0.00319 0.00474 0.00864 2.09493 A13 2.11845 -0.00124 -0.00694 0.00277 -0.00433 2.11412 A14 2.06471 -0.00096 0.01005 -0.01594 -0.00585 2.05886 A15 2.09934 0.00225 -0.00293 0.01352 0.01063 2.10997 A16 2.09721 -0.00228 -0.00155 -0.00063 -0.00217 2.09504 A17 2.07550 0.00019 0.00517 -0.00971 -0.00457 2.07093 A18 2.11047 0.00209 -0.00362 0.01036 0.00672 2.11719 A19 2.10179 -0.00028 0.00288 -0.00101 0.00142 2.10320 A20 2.13842 -0.00211 0.01913 0.00607 0.02474 2.16316 A21 1.93892 0.00250 -0.01090 0.01370 0.00230 1.94122 A22 2.17997 -0.00651 -0.00704 -0.02444 -0.03744 2.14253 A23 1.77283 -0.00187 0.02965 -0.06881 -0.04228 1.73056 A24 2.07723 0.00449 0.01637 0.04449 0.05833 2.13556 A25 1.62689 0.00252 -0.02917 -0.07045 -0.10280 1.52409 A26 1.98178 0.00265 -0.00220 0.01791 0.01314 1.99493 A27 1.57750 -0.00214 -0.02931 0.02919 0.00312 1.58062 A28 2.13076 0.00683 -0.00542 -0.03275 -0.04104 2.08972 A29 2.16480 0.00387 -0.00059 0.05344 0.05285 2.21765 D1 0.03717 -0.00039 -0.00372 0.01000 0.00658 0.04375 D2 -3.11998 -0.00164 -0.00685 -0.00751 -0.01415 -3.13413 D3 -3.10952 0.00055 -0.00024 0.01429 0.01421 -3.09531 D4 0.01652 -0.00070 -0.00338 -0.00322 -0.00653 0.00999 D5 -0.00647 0.00085 0.00427 0.00324 0.00746 0.00099 D6 3.13775 0.00043 0.00136 -0.00392 -0.00274 3.13502 D7 3.14013 -0.00008 0.00085 -0.00103 -0.00001 3.14012 D8 0.00116 -0.00050 -0.00207 -0.00819 -0.01020 -0.00904 D9 -0.01484 -0.00120 -0.00358 -0.01391 -0.01748 -0.03233 D10 -3.09448 -0.00260 -0.01408 -0.00051 -0.01407 -3.10854 D11 -3.14126 0.00000 -0.00046 0.00298 0.00241 -3.13885 D12 0.06229 -0.00140 -0.01096 0.01638 0.00583 0.06812 D13 -0.03565 0.00201 0.00997 0.00519 0.01470 -0.02094 D14 -3.13884 0.00260 0.00096 0.06667 0.06711 -3.07173 D15 3.04290 0.00351 0.02142 -0.00998 0.01104 3.05394 D16 -0.06029 0.00410 0.01241 0.05150 0.06345 0.00315 D17 0.15659 -0.00020 0.07721 -0.14721 -0.07003 0.08657 D18 -2.46817 -0.00118 0.05203 -0.19448 -0.14264 -2.61081 D19 -2.92028 -0.00175 0.06584 -0.13187 -0.06583 -2.98611 D20 0.73815 -0.00273 0.04065 -0.17913 -0.13845 0.59969 D21 0.06688 -0.00158 -0.00982 0.00769 -0.00158 0.06530 D22 -3.11455 -0.00008 -0.00352 0.01807 0.01495 -3.09961 D23 -3.11211 -0.00237 -0.00121 -0.05250 -0.05444 3.11664 D24 -0.01037 -0.00087 0.00509 -0.04213 -0.03791 -0.04827 D25 -0.72805 0.00697 0.01071 0.21180 0.22168 -0.50637 D26 1.05707 0.00640 -0.00693 0.06116 0.05481 1.11188 D27 2.74961 0.00402 -0.01890 0.06751 0.04719 2.79680 D28 2.45237 0.00747 0.00153 0.27402 0.27445 2.72683 D29 -2.04569 0.00690 -0.01611 0.12339 0.10758 -1.93811 D30 -0.35315 0.00453 -0.02809 0.12974 0.09996 -0.25319 D31 -0.04638 0.00037 0.00292 -0.01208 -0.00938 -0.05576 D32 3.09254 0.00080 0.00588 -0.00481 0.00107 3.09361 D33 3.13584 -0.00108 -0.00368 -0.02199 -0.02601 3.10983 D34 -0.00843 -0.00065 -0.00073 -0.01471 -0.01556 -0.02399 D35 -0.94696 0.00804 -0.04762 -0.04947 -0.09909 -1.04606 D36 1.26295 0.00158 -0.05819 -0.11120 -0.16643 1.09652 D37 -3.03734 0.00417 -0.06010 -0.09363 -0.15438 3.09146 D38 -1.92461 0.01064 0.04876 0.10490 0.15366 -1.77095 Item Value Threshold Converged? Maximum Force 0.048230 0.000450 NO RMS Force 0.007910 0.000300 NO Maximum Displacement 0.366569 0.001800 NO RMS Displacement 0.100436 0.001200 NO Predicted change in Energy=-1.010804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.093489 -1.005294 0.062036 2 6 0 1.865343 -1.569019 -0.084069 3 6 0 0.685111 -0.762282 -0.353171 4 6 0 0.868874 0.676213 -0.418035 5 6 0 2.187679 1.229892 -0.189680 6 6 0 3.263762 0.423406 0.008350 7 1 0 -0.688830 -2.414576 -0.265128 8 1 0 3.977731 -1.623895 0.220922 9 1 0 1.735370 -2.648776 -0.036636 10 6 0 -0.565340 -1.357392 -0.459654 11 6 0 -0.213222 1.516275 -0.587156 12 1 0 2.296050 2.313986 -0.203359 13 1 0 4.262342 0.834759 0.136069 14 1 0 -1.108494 1.217554 -1.112213 15 8 0 -2.955747 -0.758373 1.229551 16 8 0 -1.182696 1.125081 1.097982 17 16 0 -1.631196 -0.239251 1.377112 18 1 0 -1.360167 -0.979754 -1.080874 19 1 0 -0.175175 2.573292 -0.332468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359219 0.000000 3 C 2.455959 1.454712 0.000000 4 C 2.829638 2.479022 1.451636 0.000000 5 C 2.424853 2.819389 2.500640 1.448432 0.000000 6 C 1.439812 2.435954 2.861118 2.445650 1.359261 7 H 4.049574 2.696581 2.150707 3.464506 4.643506 8 H 1.090778 2.134997 3.451566 3.919663 3.393668 9 H 2.134304 1.088585 2.182222 3.457142 3.907950 10 C 3.712568 2.468617 1.388928 2.488825 3.787617 11 C 4.208812 3.754007 2.460402 1.380303 2.450373 12 H 3.424027 3.908639 3.475772 2.182937 1.089582 13 H 2.181168 3.401795 3.947971 3.442062 2.136929 14 H 4.896588 4.203067 2.777214 2.164467 3.422861 15 O 6.165818 5.062178 3.969996 4.404577 5.694053 16 O 4.888501 4.236267 3.026002 2.590121 3.609500 17 S 4.963759 4.016107 2.938150 3.211072 4.381442 18 H 4.598037 3.427064 2.181744 2.854856 4.273637 19 H 4.862724 4.624301 3.444790 2.167088 2.721800 6 7 8 9 10 6 C 0.000000 7 H 4.873594 0.000000 8 H 2.178620 4.757963 0.000000 9 H 3.431662 2.446181 2.478891 0.000000 10 C 4.248799 1.082003 4.601489 2.672056 0.000000 11 C 3.693021 3.972593 5.298844 4.631170 2.897965 12 H 2.134380 5.592193 4.302903 4.997115 4.661786 13 H 1.087513 5.935759 2.476527 4.307021 5.335440 14 H 4.582898 3.753138 5.976685 4.918631 2.711309 15 O 6.447497 3.180564 7.059715 5.213773 2.987688 16 O 4.631483 3.825068 5.912370 4.903515 2.995001 17 S 5.125743 2.883929 5.891866 4.374730 2.400000 18 H 4.953381 1.781811 5.531975 3.668571 1.077160 19 H 4.069945 5.014699 5.930367 5.568455 3.952048 11 12 13 14 15 11 C 0.000000 12 H 2.660844 0.000000 13 H 4.584560 2.483873 0.000000 14 H 1.080014 3.690406 5.527261 0.000000 15 O 3.999486 6.250919 7.472253 3.577777 0.000000 16 O 1.983079 3.899828 5.536967 2.213373 2.590061 17 S 2.991801 4.943700 6.117800 2.931252 1.430278 18 H 2.790950 4.998667 6.032082 2.211896 2.816549 19 H 1.087934 2.488144 4.788902 1.821294 4.612101 16 17 18 19 16 O 0.000000 17 S 1.463034 0.000000 18 H 3.034673 2.581376 0.000000 19 H 2.271255 3.599036 3.819484 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 -2.847029 -1.016262 -0.447614 2 6 0 -1.679904 -1.533168 0.019400 3 6 0 -0.621664 -0.678440 0.534914 4 6 0 -0.849435 0.754538 0.490861 5 6 0 -2.083890 1.255441 -0.077622 6 6 0 -3.058746 0.406980 -0.498763 7 1 0 0.769962 -2.286152 0.857686 8 1 0 -3.650072 -1.669270 -0.791851 9 1 0 -1.516958 -2.609003 0.051730 10 6 0 0.577574 -1.227371 0.970376 11 6 0 0.137584 1.635697 0.884037 12 1 0 -2.217688 2.335116 -0.137528 13 1 0 -4.004409 0.780002 -0.885107 14 1 0 0.882583 1.385982 1.625015 15 8 0 3.295840 -0.610037 -0.104895 16 8 0 1.501380 1.216827 -0.493356 17 16 0 2.036718 -0.140944 -0.595056 18 1 0 1.185688 -0.801435 1.750792 19 1 0 0.138699 2.681047 0.582636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0962456 0.6730987 0.5742242 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 336.7284312686 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003883 -0.003946 -0.003796 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.179096312206E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 -0.001152218 -0.003293991 -0.000225476 2 6 0.001659628 0.000032500 0.002262458 3 6 -0.008813217 -0.002691186 -0.005494298 4 6 -0.001820065 -0.001402633 -0.002586043 5 6 0.003584718 -0.001878509 0.002042900 6 6 -0.000238191 0.003101789 0.000632440 7 1 -0.000316054 0.000402385 0.000075133 8 1 0.000223779 0.000588105 0.000211304 9 1 -0.000396270 -0.000210032 0.000018545 10 6 0.008323782 0.008062260 0.008983543 11 6 -0.006512594 0.002066293 0.011130499 12 1 -0.000674214 0.000406813 -0.000438644 13 1 0.000310565 -0.000683053 0.000217739 14 1 -0.002395746 0.000102182 -0.001276195 15 8 0.001318087 -0.000257347 -0.000396642 16 8 0.004930681 -0.000056432 -0.007583932 17 16 0.000713829 -0.007314408 -0.003672996 18 1 -0.001167543 0.002954169 0.000946320 19 1 0.002421042 0.000071093 -0.004846657 ------------------------------------------------------------------- Cartesian Forces: Max 0.011130499 RMS 0.003662782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013231567 RMS 0.002522186 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 6 DE= -9.76D-03 DEPred=-1.01D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 8.4853D-01 1.7792D+00 Trust test= 9.66D-01 RLast= 5.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01120 0.01307 0.01581 0.01760 Eigenvalues --- 0.02073 0.02094 0.02104 0.02118 0.02119 Eigenvalues --- 0.02132 0.02245 0.03690 0.04439 0.07647 Eigenvalues --- 0.10543 0.11916 0.15215 0.15886 0.15973 Eigenvalues --- 0.15998 0.15999 0.16005 0.16487 0.21606 Eigenvalues --- 0.21986 0.22198 0.23028 0.24547 0.25814 Eigenvalues --- 0.30837 0.32549 0.32639 0.32793 0.33088 Eigenvalues --- 0.34281 0.34885 0.34898 0.34993 0.35001 Eigenvalues --- 0.36625 0.37660 0.41579 0.43794 0.45443 Eigenvalues --- 0.45860 0.45978 0.52430 0.885221000.00000 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=-3.31222921D-03 EMin= 4.89750020D-03 Quartic linear search produced a step of 0.04339. Iteration 1 RMS(Cart)= 0.06561851 RMS(Int)= 0.00248151 Iteration 2 RMS(Cart)= 0.00290852 RMS(Int)= 0.00043942 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00043938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043938 Iteration 1 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56855 -0.00102 -0.00005 -0.00419 -0.00425 2.56430 R2 2.72085 0.00229 0.00039 0.00707 0.00734 2.72819 R3 2.06127 -0.00012 0.00004 -0.00036 -0.00031 2.06096 R4 2.74901 0.00100 0.00017 0.00419 0.00447 2.75348 R5 2.05713 0.00026 0.00002 0.00076 0.00078 2.05790 R6 2.74319 -0.00386 -0.00024 -0.00750 -0.00769 2.73551 R7 2.62469 -0.01323 -0.00207 -0.04199 -0.04402 2.58067 R8 2.73714 0.00259 -0.00021 0.00756 0.00735 2.74449 R9 2.60840 0.00254 -0.00503 0.00632 0.00120 2.60959 R10 2.56863 0.00013 -0.00030 -0.00135 -0.00176 2.56687 R11 2.05901 0.00034 0.00001 0.00085 0.00085 2.05987 R12 2.05510 0.00005 0.00000 0.00012 0.00011 2.05522 R13 2.04469 -0.00034 -0.00089 0.00006 -0.00083 2.04386 R14 4.53534 -0.00999 0.00000 0.00000 0.00000 4.53534 R15 2.03554 0.00135 -0.00125 0.00652 0.00527 2.04081 R16 2.04093 0.00258 -0.00115 0.00918 0.00803 2.04896 R17 3.74748 -0.00406 0.00000 0.00000 0.00000 3.74748 R18 2.05590 -0.00098 -0.00071 -0.00275 -0.00346 2.05244 R19 2.70283 -0.00109 -0.00083 -0.00138 -0.00221 2.70062 R20 2.76473 0.00414 -0.00403 0.00884 0.00482 2.76956 A1 2.11109 -0.00052 0.00006 -0.00200 -0.00197 2.10912 A2 2.10939 0.00090 0.00026 0.00610 0.00633 2.11572 A3 2.06270 -0.00038 -0.00032 -0.00407 -0.00443 2.05827 A4 2.12112 -0.00070 0.00003 -0.00250 -0.00224 2.11888 A5 2.11131 0.00073 0.00035 0.00509 0.00529 2.11660 A6 2.05021 -0.00003 -0.00040 -0.00217 -0.00272 2.04749 A7 2.04329 0.00251 -0.00041 0.00874 0.00794 2.05123 A8 2.10249 0.00231 0.00011 0.00731 0.00639 2.10888 A9 2.13546 -0.00489 0.00029 -0.02046 -0.02128 2.11418 A10 2.07947 -0.00145 0.00058 -0.00769 -0.00694 2.07253 A11 2.10520 -0.00289 -0.00109 -0.01190 -0.01368 2.09153 A12 2.09493 0.00429 0.00037 0.01650 0.01660 2.11153 A13 2.11412 0.00028 -0.00019 0.00307 0.00291 2.11703 A14 2.05886 -0.00094 -0.00025 -0.00812 -0.00841 2.05044 A15 2.10997 0.00067 0.00046 0.00524 0.00566 2.11563 A16 2.09504 -0.00011 -0.00009 0.00037 0.00018 2.09522 A17 2.07093 -0.00073 -0.00020 -0.00632 -0.00647 2.06445 A18 2.11719 0.00084 0.00029 0.00593 0.00626 2.12345 A19 2.10320 0.00151 0.00006 0.02076 0.01906 2.12226 A20 2.16316 -0.00172 0.00107 -0.00122 -0.00190 2.16126 A21 1.94122 0.00091 0.00010 0.01921 0.01747 1.95869 A22 2.14253 0.00058 -0.00162 0.00505 0.00279 2.14532 A23 1.73056 -0.00296 -0.00183 -0.00593 -0.00817 1.72239 A24 2.13556 -0.00064 0.00253 -0.00782 -0.00586 2.12969 A25 1.52409 0.00081 -0.00446 0.00634 0.00178 1.52586 A26 1.99493 -0.00025 0.00057 -0.00594 -0.00612 1.98881 A27 1.58062 0.00448 0.00014 0.05817 0.05872 1.63934 A28 2.08972 0.00729 -0.00178 0.03410 0.03179 2.12152 A29 2.21765 0.00141 0.00229 0.01112 0.01342 2.23106 D1 0.04375 0.00013 0.00029 0.00834 0.00881 0.05255 D2 -3.13413 0.00038 -0.00061 0.02243 0.02207 -3.11207 D3 -3.09531 -0.00016 0.00062 -0.00700 -0.00639 -3.10170 D4 0.00999 0.00009 -0.00028 0.00709 0.00687 0.01686 D5 0.00099 -0.00009 0.00032 -0.00528 -0.00497 -0.00398 D6 3.13502 -0.00018 -0.00012 -0.00889 -0.00910 3.12592 D7 3.14012 0.00020 0.00000 0.00968 0.00975 -3.13332 D8 -0.00904 0.00011 -0.00044 0.00606 0.00562 -0.00342 D9 -0.03233 -0.00028 -0.00076 -0.01003 -0.01102 -0.04335 D10 -3.10854 0.00117 -0.00061 0.06490 0.06489 -3.04366 D11 -3.13885 -0.00054 0.00010 -0.02379 -0.02394 3.12039 D12 0.06812 0.00091 0.00025 0.05114 0.05197 0.12009 D13 -0.02094 0.00035 0.00064 0.00864 0.00931 -0.01164 D14 -3.07173 0.00078 0.00291 0.04686 0.04931 -3.02242 D15 3.05394 -0.00084 0.00048 -0.06667 -0.06573 2.98822 D16 0.00315 -0.00040 0.00275 -0.02844 -0.02572 -0.02257 D17 0.08657 -0.00058 -0.00304 -0.08225 -0.08482 0.00174 D18 -2.61081 -0.00279 -0.00619 -0.19536 -0.20154 -2.81235 D19 -2.98611 0.00065 -0.00286 -0.00446 -0.00733 -2.99344 D20 0.59969 -0.00156 -0.00601 -0.11757 -0.12404 0.47565 D21 0.06530 -0.00029 -0.00007 -0.00593 -0.00584 0.05946 D22 -3.09961 0.00002 0.00065 0.00336 0.00408 -3.09553 D23 3.11664 -0.00110 -0.00236 -0.04543 -0.04794 3.06869 D24 -0.04827 -0.00080 -0.00164 -0.03614 -0.03803 -0.08630 D25 -0.50637 -0.00011 0.00962 0.00600 0.01560 -0.49077 D26 1.11188 -0.00096 0.00238 0.01075 0.01293 1.12480 D27 2.79680 0.00237 0.00205 0.07522 0.07701 2.87380 D28 2.72683 0.00063 0.01191 0.04584 0.05779 2.78461 D29 -1.93811 -0.00021 0.00467 0.05058 0.05511 -1.88300 D30 -0.25319 0.00311 0.00434 0.11506 0.11919 -0.13400 D31 -0.05576 0.00013 -0.00041 0.00381 0.00326 -0.05250 D32 3.09361 0.00023 0.00005 0.00758 0.00758 3.10119 D33 3.10983 -0.00016 -0.00113 -0.00558 -0.00684 3.10299 D34 -0.02399 -0.00006 -0.00068 -0.00181 -0.00252 -0.02650 D35 -1.04606 0.00044 -0.00430 0.03446 0.03024 -1.01581 D36 1.09652 0.00102 -0.00722 0.04032 0.03297 1.12950 D37 3.09146 0.00054 -0.00670 0.03158 0.02496 3.11642 D38 -1.77095 0.00154 0.00667 -0.01100 -0.00434 -1.77528 Item Value Threshold Converged? Maximum Force 0.013270 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.240349 0.001800 NO RMS Displacement 0.066099 0.001200 NO Predicted change in Energy=-1.907628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.077015 -1.012344 0.086262 2 6 0 1.854757 -1.570667 -0.102741 3 6 0 0.688898 -0.756261 -0.419905 4 6 0 0.869653 0.679018 -0.472395 5 6 0 2.185281 1.227952 -0.194835 6 6 0 3.251202 0.420135 0.042453 7 1 0 -0.713988 -2.370233 -0.322685 8 1 0 3.954705 -1.627765 0.287139 9 1 0 1.710430 -2.648468 -0.044199 10 6 0 -0.555116 -1.314496 -0.495758 11 6 0 -0.226543 1.504292 -0.628159 12 1 0 2.288179 2.313117 -0.196707 13 1 0 4.246381 0.823760 0.214275 14 1 0 -1.130713 1.192815 -1.139122 15 8 0 -2.863145 -0.849212 1.330699 16 8 0 -1.154797 1.093962 1.075536 17 16 0 -1.558637 -0.272342 1.419147 18 1 0 -1.391771 -0.852567 -0.998671 19 1 0 -0.176906 2.571150 -0.430754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356968 0.000000 3 C 2.454565 1.457078 0.000000 4 C 2.836415 2.483577 1.447568 0.000000 5 C 2.427577 2.819573 2.495380 1.452324 0.000000 6 C 1.443695 2.436069 2.857111 2.450279 1.358331 7 H 4.047568 2.699283 2.140665 3.439225 4.622666 8 H 1.090612 2.136597 3.453249 3.926282 3.393859 9 H 2.135761 1.088996 2.182918 3.458673 3.908299 10 C 3.690857 2.455112 1.365632 2.450431 3.750249 11 C 4.213947 3.750099 2.447754 1.380936 2.465973 12 H 3.429434 3.909023 3.468227 2.181398 1.090034 13 H 2.180615 3.399065 3.943898 3.448878 2.139831 14 H 4.906044 4.198088 2.761730 2.170247 3.448003 15 O 6.071305 4.983357 3.961094 4.418192 5.668198 16 O 4.829433 4.188794 3.009798 2.581988 3.576019 17 S 4.879904 3.956394 2.944097 3.221740 4.344277 18 H 4.601375 3.443588 2.161811 2.781503 4.215449 19 H 4.867929 4.624921 3.438226 2.162679 2.727593 6 7 8 9 10 6 C 0.000000 7 H 4.862326 0.000000 8 H 2.179147 4.766533 0.000000 9 H 3.434794 2.456170 2.487647 0.000000 10 C 4.217425 1.081562 4.587979 2.667600 0.000000 11 C 3.704028 3.916996 5.303808 4.619338 2.840960 12 H 2.137286 5.564409 4.306038 4.997437 4.618802 13 H 1.087574 5.924118 2.469891 4.307461 5.303834 14 H 4.603730 3.679068 5.987601 4.901674 2.651761 15 O 6.376210 3.109029 6.941054 5.103455 2.979837 16 O 4.575383 3.761646 5.842634 4.844493 2.937559 17 S 5.050679 2.854568 5.789262 4.298158 2.400000 18 H 4.925536 1.794340 5.553291 3.709437 1.079949 19 H 4.074643 4.971660 5.934346 5.563800 3.904550 11 12 13 14 15 11 C 0.000000 12 H 2.676598 0.000000 13 H 4.602158 2.494322 0.000000 14 H 1.084262 3.719145 5.557069 0.000000 15 O 4.040765 6.234536 7.388545 3.642968 0.000000 16 O 1.983079 3.867690 5.476084 2.216994 2.599902 17 S 3.020325 4.908521 6.029211 2.979018 1.429106 18 H 2.655150 4.920034 6.005836 2.066753 2.755162 19 H 1.086103 2.489579 4.799469 1.819709 4.692278 16 17 18 19 16 O 0.000000 17 S 1.465586 0.000000 18 H 2.854377 2.492058 0.000000 19 H 2.325352 3.662890 3.676991 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 -2.787512 -1.063596 -0.455365 2 6 0 -1.635350 -1.540588 0.079765 3 6 0 -0.621546 -0.644695 0.620741 4 6 0 -0.862803 0.778873 0.517289 5 6 0 -2.081959 1.235756 -0.126264 6 6 0 -3.020087 0.356995 -0.565305 7 1 0 0.817880 -2.181765 1.005337 8 1 0 -3.560404 -1.737957 -0.825917 9 1 0 -1.440960 -2.610332 0.141194 10 6 0 0.580764 -1.127561 1.052299 11 6 0 0.124908 1.671539 0.884111 12 1 0 -2.222024 2.311535 -0.232353 13 1 0 -3.951683 0.693444 -1.014467 14 1 0 0.877859 1.443358 1.630182 15 8 0 3.262478 -0.652239 -0.156794 16 8 0 1.475227 1.206023 -0.491584 17 16 0 2.004312 -0.154937 -0.617285 18 1 0 1.241927 -0.589299 1.715192 19 1 0 0.088277 2.719402 0.600807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0512833 0.6842203 0.5870968 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 337.5294589600 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.015795 -0.000206 -0.003213 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.293692444569E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 -0.000712412 -0.001846268 0.000390140 2 6 0.003208660 -0.001057526 -0.000544119 3 6 0.005788119 0.000550321 0.002474710 4 6 -0.001322461 0.005996335 -0.001116992 5 6 0.002021155 -0.000955323 0.000614270 6 6 -0.001039378 0.002330944 -0.000065651 7 1 -0.000419889 -0.000627548 -0.001583641 8 1 -0.000030444 0.000378023 0.000137004 9 1 -0.000002438 0.000005066 -0.000530998 10 6 -0.011095008 -0.003774745 0.007830679 11 6 -0.000142257 0.002456933 0.004130377 12 1 -0.000102348 0.000054254 -0.000533524 13 1 -0.000081104 -0.000257935 0.000088656 14 1 -0.000862075 0.000248974 0.000458592 15 8 0.001257189 0.000227468 0.000137090 16 8 0.001507532 -0.002851583 -0.002991218 17 16 0.001810372 -0.000087044 -0.003551871 18 1 -0.000589107 -0.000499459 -0.003667792 19 1 0.000805895 -0.000290889 -0.001675711 ------------------------------------------------------------------- Cartesian Forces: Max 0.011095008 RMS 0.002608183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012192740 RMS 0.002063695 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= -1.15D-03 DEPred=-1.91D-03 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.4270D+00 1.0471D+00 Trust test= 6.01D-01 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01070 0.01323 0.01541 0.01945 Eigenvalues --- 0.02075 0.02087 0.02113 0.02117 0.02120 Eigenvalues --- 0.02133 0.02313 0.04108 0.04341 0.07455 Eigenvalues --- 0.10534 0.11919 0.14906 0.15870 0.15978 Eigenvalues --- 0.15989 0.15999 0.16000 0.16513 0.21212 Eigenvalues --- 0.21977 0.22130 0.22842 0.24482 0.25644 Eigenvalues --- 0.30828 0.32191 0.32638 0.32773 0.33090 Eigenvalues --- 0.33597 0.34868 0.34897 0.34994 0.35000 Eigenvalues --- 0.36591 0.41179 0.43695 0.43820 0.45774 Eigenvalues --- 0.45800 0.47664 0.58024 0.885541000.00000 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=-8.83620123D-04 EMin= 4.90259944D-03 Quartic linear search produced a step of -0.24649. Iteration 1 RMS(Cart)= 0.02912312 RMS(Int)= 0.00055234 Iteration 2 RMS(Cart)= 0.00053642 RMS(Int)= 0.00020928 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00020928 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56430 -0.00062 0.00105 -0.00372 -0.00268 2.56162 R2 2.72819 0.00120 -0.00181 0.00516 0.00338 2.73156 R3 2.06096 -0.00021 0.00008 -0.00060 -0.00052 2.06044 R4 2.75348 0.00265 -0.00110 0.00724 0.00610 2.75958 R5 2.05790 -0.00003 -0.00019 0.00031 0.00012 2.05803 R6 2.73551 0.00778 0.00189 0.01014 0.01202 2.74753 R7 2.58067 0.01219 0.01085 0.00107 0.01192 2.59259 R8 2.74449 0.00067 -0.00181 0.00517 0.00337 2.74786 R9 2.60959 -0.00107 -0.00029 -0.00249 -0.00277 2.60682 R10 2.56687 -0.00147 0.00043 -0.00377 -0.00330 2.56357 R11 2.05987 0.00005 -0.00021 0.00049 0.00028 2.06015 R12 2.05522 -0.00016 -0.00003 -0.00029 -0.00032 2.05490 R13 2.04386 0.00042 0.00021 0.00035 0.00055 2.04441 R14 4.53534 -0.00436 0.00000 0.00000 0.00000 4.53534 R15 2.04081 0.00195 -0.00130 0.00633 0.00503 2.04584 R16 2.04896 0.00043 -0.00198 0.00454 0.00257 2.05152 R17 3.74748 -0.00363 0.00000 0.00000 0.00000 3.74748 R18 2.05244 -0.00055 0.00085 -0.00357 -0.00272 2.04972 R19 2.70062 -0.00125 0.00055 -0.00204 -0.00149 2.69912 R20 2.76956 -0.00222 -0.00119 -0.00351 -0.00470 2.76486 A1 2.10912 0.00060 0.00048 -0.00055 -0.00011 2.10902 A2 2.11572 0.00001 -0.00156 0.00449 0.00296 2.11869 A3 2.05827 -0.00060 0.00109 -0.00396 -0.00283 2.05544 A4 2.11888 0.00054 0.00055 0.00131 0.00174 2.12061 A5 2.11660 -0.00016 -0.00130 0.00208 0.00083 2.11743 A6 2.04749 -0.00038 0.00067 -0.00314 -0.00241 2.04508 A7 2.05123 -0.00189 -0.00196 0.00095 -0.00097 2.05027 A8 2.10888 -0.00147 -0.00157 -0.00203 -0.00337 2.10551 A9 2.11418 0.00352 0.00524 0.00032 0.00584 2.12002 A10 2.07253 -0.00069 0.00171 -0.00653 -0.00492 2.06761 A11 2.09153 0.00231 0.00337 0.00442 0.00787 2.09940 A12 2.11153 -0.00166 -0.00409 -0.00147 -0.00554 2.10600 A13 2.11703 0.00076 -0.00072 0.00483 0.00409 2.12112 A14 2.05044 -0.00061 0.00207 -0.00708 -0.00500 2.04545 A15 2.11563 -0.00015 -0.00140 0.00231 0.00093 2.11656 A16 2.09522 0.00073 -0.00004 0.00113 0.00108 2.09630 A17 2.06445 -0.00059 0.00160 -0.00483 -0.00324 2.06122 A18 2.12345 -0.00014 -0.00154 0.00375 0.00221 2.12566 A19 2.12226 0.00061 -0.00470 0.00082 -0.00489 2.11737 A20 2.16126 -0.00096 0.00047 -0.01221 -0.01275 2.14851 A21 1.95869 -0.00064 -0.00431 -0.00818 -0.01358 1.94511 A22 2.14532 0.00022 -0.00069 0.00578 0.00511 2.15043 A23 1.72239 -0.00519 0.00201 -0.01810 -0.01598 1.70641 A24 2.12969 0.00030 0.00145 -0.00561 -0.00401 2.12568 A25 1.52586 0.00175 -0.00044 -0.00930 -0.00971 1.51616 A26 1.98881 -0.00033 0.00151 -0.00349 -0.00181 1.98700 A27 1.63934 0.00297 -0.01447 0.04532 0.03078 1.67013 A28 2.12152 0.00046 -0.00784 0.01440 0.00668 2.12819 A29 2.23106 0.00082 -0.00331 0.00900 0.00569 2.23675 D1 0.05255 -0.00060 -0.00217 -0.01455 -0.01678 0.03578 D2 -3.11207 -0.00070 -0.00544 -0.00109 -0.00657 -3.11863 D3 -3.10170 -0.00025 0.00157 -0.01616 -0.01460 -3.11630 D4 0.01686 -0.00035 -0.00169 -0.00270 -0.00439 0.01247 D5 -0.00398 0.00012 0.00123 -0.00406 -0.00284 -0.00682 D6 3.12592 0.00024 0.00224 0.00088 0.00314 3.12906 D7 -3.13332 -0.00022 -0.00240 -0.00256 -0.00498 -3.13830 D8 -0.00342 -0.00010 -0.00139 0.00238 0.00100 -0.00242 D9 -0.04335 0.00058 0.00272 0.02226 0.02505 -0.01830 D10 -3.04366 -0.00092 -0.01599 0.02826 0.01218 -3.03148 D11 3.12039 0.00068 0.00590 0.00925 0.01521 3.13560 D12 0.12009 -0.00083 -0.01281 0.01524 0.00233 0.12242 D13 -0.01164 -0.00001 -0.00229 -0.01203 -0.01432 -0.02596 D14 -3.02242 0.00054 -0.01216 0.01869 0.00671 -3.01571 D15 2.98822 0.00107 0.01620 -0.01825 -0.00213 2.98609 D16 -0.02257 0.00162 0.00634 0.01248 0.01891 -0.00366 D17 0.00174 -0.00076 0.02091 -0.08015 -0.05913 -0.05739 D18 -2.81235 0.00318 0.04968 -0.00262 0.04681 -2.76554 D19 -2.99344 -0.00186 0.00181 -0.07398 -0.07194 -3.06538 D20 0.47565 0.00208 0.03058 0.00355 0.03401 0.50966 D21 0.05946 -0.00047 0.00144 -0.00562 -0.00421 0.05525 D22 -3.09553 -0.00024 -0.00100 -0.00098 -0.00202 -3.09756 D23 3.06869 -0.00072 0.01182 -0.03626 -0.02429 3.04440 D24 -0.08630 -0.00049 0.00937 -0.03162 -0.02210 -0.10840 D25 -0.49077 0.00113 -0.00385 0.01709 0.01324 -0.47753 D26 1.12480 -0.00012 -0.00319 -0.00493 -0.00809 1.11671 D27 2.87380 0.00011 -0.01898 0.03639 0.01744 2.89124 D28 2.78461 0.00161 -0.01424 0.04889 0.03466 2.81927 D29 -1.88300 0.00036 -0.01359 0.02687 0.01333 -1.86967 D30 -0.13400 0.00059 -0.02938 0.06819 0.03886 -0.09514 D31 -0.05250 0.00038 -0.00080 0.01387 0.01313 -0.03937 D32 3.10119 0.00026 -0.00187 0.00882 0.00696 3.10815 D33 3.10299 0.00014 0.00169 0.00913 0.01089 3.11388 D34 -0.02650 0.00002 0.00062 0.00408 0.00473 -0.02178 D35 -1.01581 0.00082 -0.00745 0.01250 0.00488 -1.01093 D36 1.12950 0.00107 -0.00813 0.01611 0.00814 1.13763 D37 3.11642 0.00078 -0.00615 0.01125 0.00511 3.12153 D38 -1.77528 0.00010 0.00107 -0.01906 -0.01799 -1.79327 Item Value Threshold Converged? Maximum Force 0.012183 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.113240 0.001800 NO RMS Displacement 0.029018 0.001200 NO Predicted change in Energy=-5.860863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.065253 -1.012164 0.102922 2 6 0 1.847930 -1.571650 -0.103505 3 6 0 0.678010 -0.757603 -0.421487 4 6 0 0.861033 0.683306 -0.486276 5 6 0 2.178662 1.228104 -0.200833 6 6 0 3.238742 0.422166 0.058031 7 1 0 -0.709065 -2.391616 -0.382004 8 1 0 3.942298 -1.623467 0.317250 9 1 0 1.704123 -2.649877 -0.050577 10 6 0 -0.568396 -1.325483 -0.500237 11 6 0 -0.228022 1.516972 -0.634266 12 1 0 2.282679 2.313235 -0.213916 13 1 0 4.232374 0.823878 0.241806 14 1 0 -1.148623 1.211684 -1.121978 15 8 0 -2.827355 -0.848158 1.390624 16 8 0 -1.125055 1.093591 1.082907 17 16 0 -1.521780 -0.270448 1.433144 18 1 0 -1.389793 -0.875662 -1.043393 19 1 0 -0.158131 2.585039 -0.458634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355548 0.000000 3 C 2.457383 1.460307 0.000000 4 C 2.842597 2.491045 1.453931 0.000000 5 C 2.428396 2.820900 2.498734 1.454107 0.000000 6 C 1.445481 2.436341 2.859919 2.453154 1.356582 7 H 4.047656 2.699654 2.143720 3.454161 4.634022 8 H 1.090338 2.136843 3.457025 3.932054 3.392680 9 H 2.135027 1.089061 2.184304 3.465652 3.909795 10 C 3.696671 2.461021 1.371940 2.465501 3.762549 11 C 4.217301 3.759105 2.457613 1.379471 2.462404 12 H 3.430902 3.910695 3.471036 2.179891 1.090184 13 H 2.180026 3.397554 3.946459 3.451928 2.139407 14 H 4.919616 4.214684 2.775855 2.173020 3.452477 15 O 6.033896 4.961265 3.947091 4.412748 5.648345 16 O 4.790956 4.165301 2.990178 2.564219 3.546918 17 S 4.833270 3.925476 2.918227 3.204937 4.313793 18 H 4.602184 3.442476 2.162526 2.794098 4.227246 19 H 4.862655 4.629089 3.445833 2.157788 2.714468 6 7 8 9 10 6 C 0.000000 7 H 4.867872 0.000000 8 H 2.178715 4.765940 0.000000 9 H 3.435738 2.449494 2.489627 0.000000 10 C 4.226138 1.081853 4.593848 2.668438 0.000000 11 C 3.700854 3.946150 5.306534 4.629958 2.865898 12 H 2.136388 5.578029 4.305124 4.999389 4.631509 13 H 1.087406 5.928437 2.465630 4.306334 5.312041 14 H 4.611369 3.704665 6.002244 4.919117 2.675900 15 O 6.339326 3.164115 6.897930 5.085031 2.984307 16 O 4.532538 3.803378 5.800578 4.827276 2.944170 17 S 5.003320 2.907683 5.738643 4.274290 2.400000 18 H 4.931615 1.788558 5.553535 3.702140 1.082612 19 H 4.060013 5.007643 5.926806 5.571252 3.932204 11 12 13 14 15 11 C 0.000000 12 H 2.667273 0.000000 13 H 4.598153 2.495432 0.000000 14 H 1.085620 3.716426 5.564659 0.000000 15 O 4.055928 6.219437 7.345425 3.657083 0.000000 16 O 1.983079 3.844728 5.429756 2.208171 2.600559 17 S 3.023717 4.884888 5.977217 2.977350 1.428315 18 H 2.691059 4.933979 6.012399 2.102702 2.826973 19 H 1.084665 2.468059 4.782138 1.818571 4.725606 16 17 18 19 16 O 0.000000 17 S 1.463100 0.000000 18 H 2.910189 2.552830 0.000000 19 H 2.352808 3.686756 3.719595 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 -2.761482 -1.072826 -0.468880 2 6 0 -1.620439 -1.544479 0.090652 3 6 0 -0.608128 -0.643373 0.634464 4 6 0 -0.857926 0.785349 0.533126 5 6 0 -2.074300 1.231128 -0.127283 6 6 0 -2.996597 0.348559 -0.586365 7 1 0 0.803248 -2.191867 1.088029 8 1 0 -3.526660 -1.747763 -0.853325 9 1 0 -1.425741 -2.613483 0.163980 10 6 0 0.594868 -1.130307 1.079340 11 6 0 0.120387 1.689743 0.890781 12 1 0 -2.220428 2.306656 -0.229196 13 1 0 -3.921798 0.677765 -1.053352 14 1 0 0.891460 1.472826 1.623558 15 8 0 3.251245 -0.649841 -0.193020 16 8 0 1.453405 1.204740 -0.495019 17 16 0 1.981296 -0.154148 -0.619169 18 1 0 1.226209 -0.597243 1.778841 19 1 0 0.057469 2.737523 0.617477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203555 0.6913682 0.5932772 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 337.5650479803 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001492 -0.000545 -0.001213 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.344477962540E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 0.000105624 -0.000074219 0.000330564 2 6 -0.000351143 0.000129755 -0.000065069 3 6 0.002894331 0.001513288 0.001121104 4 6 -0.000279591 -0.000185595 0.001125296 5 6 0.000230283 -0.000402192 -0.000283009 6 6 -0.000136172 0.000342421 -0.000199660 7 1 -0.001030786 0.000401308 0.001718498 8 1 -0.000006814 0.000130650 -0.000039644 9 1 -0.000022781 0.000069634 -0.000529393 10 6 -0.003409165 0.000317733 0.002025412 11 6 -0.001340756 0.000426562 0.002686020 12 1 0.000129075 0.000124770 -0.000339938 13 1 -0.000050628 -0.000051895 0.000156847 14 1 0.000048043 0.000315376 0.000365296 15 8 0.000772757 0.000133665 -0.000146206 16 8 0.001538893 -0.000932770 -0.003043423 17 16 0.001370038 -0.002742186 -0.004517042 18 1 -0.000660124 0.000228262 0.000397506 19 1 0.000198915 0.000255432 -0.000763157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517042 RMS 0.001244131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006347317 RMS 0.000926203 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -5.08D-04 DEPred=-5.86D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.7611D+00 4.4555D-01 Trust test= 8.67D-01 RLast= 1.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.01157 0.01338 0.01708 0.01951 Eigenvalues --- 0.02066 0.02107 0.02116 0.02119 0.02127 Eigenvalues --- 0.02179 0.02746 0.03887 0.04756 0.07102 Eigenvalues --- 0.10681 0.11939 0.14120 0.15837 0.15952 Eigenvalues --- 0.15998 0.16000 0.16021 0.16571 0.20012 Eigenvalues --- 0.21989 0.22249 0.22922 0.24456 0.25783 Eigenvalues --- 0.30921 0.31999 0.32678 0.32885 0.33201 Eigenvalues --- 0.33552 0.34864 0.34897 0.34994 0.35002 Eigenvalues --- 0.36853 0.40978 0.42990 0.43766 0.45730 Eigenvalues --- 0.45833 0.47445 0.55570 0.883541000.00000 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=-4.16518849D-04 EMin= 4.92488037D-03 Quartic linear search produced a step of -0.11263. Iteration 1 RMS(Cart)= 0.01872913 RMS(Int)= 0.00045547 Iteration 2 RMS(Cart)= 0.00044739 RMS(Int)= 0.00013949 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013949 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56162 0.00019 0.00030 -0.00126 -0.00095 2.56066 R2 2.73156 0.00002 -0.00038 0.00239 0.00201 2.73358 R3 2.06044 -0.00009 0.00006 -0.00054 -0.00048 2.05996 R4 2.75958 -0.00042 -0.00069 0.00280 0.00211 2.76170 R5 2.05803 -0.00009 -0.00001 -0.00008 -0.00009 2.05794 R6 2.74753 0.00003 -0.00135 0.00704 0.00569 2.75322 R7 2.59259 0.00316 -0.00134 0.01178 0.01044 2.60303 R8 2.74786 0.00000 -0.00038 0.00184 0.00146 2.74932 R9 2.60682 0.00013 0.00031 -0.00251 -0.00220 2.60463 R10 2.56357 -0.00033 0.00037 -0.00258 -0.00221 2.56136 R11 2.06015 0.00014 -0.00003 0.00055 0.00052 2.06067 R12 2.05490 -0.00004 0.00004 -0.00027 -0.00023 2.05467 R13 2.04441 -0.00007 -0.00006 -0.00005 -0.00011 2.04429 R14 4.53534 -0.00635 0.00000 0.00000 0.00000 4.53534 R15 2.04584 0.00040 -0.00057 0.00424 0.00367 2.04951 R16 2.05152 -0.00029 -0.00029 0.00105 0.00076 2.05228 R17 3.74748 -0.00261 0.00000 0.00000 0.00000 3.74748 R18 2.04972 0.00014 0.00031 -0.00181 -0.00150 2.04822 R19 2.69912 -0.00076 0.00017 -0.00210 -0.00193 2.69719 R20 2.76486 0.00004 0.00053 -0.00211 -0.00158 2.76328 A1 2.10902 -0.00003 0.00001 -0.00038 -0.00039 2.10862 A2 2.11869 0.00012 -0.00033 0.00323 0.00290 2.12158 A3 2.05544 -0.00009 0.00032 -0.00278 -0.00246 2.05298 A4 2.12061 0.00003 -0.00020 0.00117 0.00096 2.12157 A5 2.11743 0.00013 -0.00009 0.00175 0.00166 2.11909 A6 2.04508 -0.00016 0.00027 -0.00293 -0.00265 2.04242 A7 2.05027 -0.00001 0.00011 -0.00020 -0.00011 2.05016 A8 2.10551 0.00012 0.00038 -0.00223 -0.00184 2.10368 A9 2.12002 -0.00012 -0.00066 0.00276 0.00211 2.12213 A10 2.06761 -0.00001 0.00055 -0.00330 -0.00277 2.06484 A11 2.09940 0.00003 -0.00089 0.00444 0.00355 2.10294 A12 2.10600 -0.00001 0.00062 -0.00286 -0.00223 2.10376 A13 2.12112 0.00006 -0.00046 0.00316 0.00268 2.12381 A14 2.04545 0.00001 0.00056 -0.00411 -0.00354 2.04190 A15 2.11656 -0.00007 -0.00010 0.00098 0.00089 2.11745 A16 2.09630 -0.00004 -0.00012 0.00049 0.00035 2.09665 A17 2.06122 -0.00003 0.00036 -0.00291 -0.00254 2.05868 A18 2.12566 0.00007 -0.00025 0.00244 0.00220 2.12786 A19 2.11737 0.00121 0.00055 0.01604 0.01587 2.13324 A20 2.14851 0.00017 0.00144 0.00443 0.00514 2.15364 A21 1.94511 -0.00052 0.00153 0.00300 0.00377 1.94888 A22 2.15043 0.00024 -0.00058 0.00163 0.00101 2.15144 A23 1.70641 -0.00109 0.00180 -0.01291 -0.01112 1.69529 A24 2.12568 0.00000 0.00045 -0.00073 -0.00029 2.12540 A25 1.51616 -0.00031 0.00109 -0.00862 -0.00753 1.50863 A26 1.98700 -0.00023 0.00020 -0.00328 -0.00309 1.98391 A27 1.67013 0.00147 -0.00347 0.03406 0.03060 1.70072 A28 2.12819 0.00120 -0.00075 0.00994 0.00918 2.13737 A29 2.23675 0.00034 -0.00064 0.00612 0.00548 2.24223 D1 0.03578 -0.00014 0.00189 -0.01558 -0.01369 0.02208 D2 -3.11863 -0.00029 0.00074 -0.01726 -0.01653 -3.13516 D3 -3.11630 0.00001 0.00164 -0.00744 -0.00578 -3.12208 D4 0.01247 -0.00014 0.00049 -0.00912 -0.00862 0.00385 D5 -0.00682 0.00005 0.00032 0.00169 0.00202 -0.00480 D6 3.12906 0.00006 -0.00035 0.00452 0.00417 3.13323 D7 -3.13830 -0.00009 0.00056 -0.00619 -0.00562 3.13927 D8 -0.00242 -0.00009 -0.00011 -0.00337 -0.00347 -0.00589 D9 -0.01830 0.00006 -0.00282 0.01384 0.01101 -0.00729 D10 -3.03148 0.00014 -0.00137 0.01077 0.00939 -3.02209 D11 3.13560 0.00020 -0.00171 0.01541 0.01370 -3.13389 D12 0.12242 0.00028 -0.00026 0.01235 0.01208 0.13450 D13 -0.02596 0.00010 0.00161 0.00110 0.00270 -0.02325 D14 -3.01571 0.00003 -0.00076 0.01410 0.01334 -3.00236 D15 2.98609 0.00003 0.00024 0.00380 0.00403 2.99012 D16 -0.00366 -0.00003 -0.00213 0.01680 0.01467 0.01101 D17 -0.05739 0.00168 0.00666 0.06455 0.07131 0.01392 D18 -2.76554 -0.00066 -0.00527 -0.00339 -0.00877 -2.77431 D19 -3.06538 0.00175 0.00810 0.06160 0.06981 -2.99557 D20 0.50966 -0.00058 -0.00383 -0.00634 -0.01027 0.49939 D21 0.05525 -0.00018 0.00047 -0.01461 -0.01414 0.04111 D22 -3.09756 -0.00021 0.00023 -0.01100 -0.01077 -3.10833 D23 3.04440 -0.00012 0.00274 -0.02701 -0.02427 3.02014 D24 -0.10840 -0.00015 0.00249 -0.02339 -0.02089 -0.12929 D25 -0.47753 0.00011 -0.00149 0.00985 0.00835 -0.46918 D26 1.11671 -0.00095 0.00091 -0.00878 -0.00788 1.10883 D27 2.89124 0.00010 -0.00196 0.02358 0.02161 2.91285 D28 2.81927 0.00004 -0.00390 0.02316 0.01926 2.83853 D29 -1.86967 -0.00101 -0.00150 0.00453 0.00303 -1.86664 D30 -0.09514 0.00004 -0.00438 0.03689 0.03252 -0.06262 D31 -0.03937 0.00011 -0.00148 0.01347 0.01200 -0.02737 D32 3.10815 0.00011 -0.00078 0.01055 0.00978 3.11793 D33 3.11388 0.00014 -0.00123 0.00974 0.00851 3.12240 D34 -0.02178 0.00014 -0.00053 0.00682 0.00629 -0.01549 D35 -1.01093 0.00000 -0.00055 -0.00793 -0.00852 -1.01945 D36 1.13763 0.00017 -0.00092 -0.00769 -0.00856 1.12907 D37 3.12153 -0.00011 -0.00058 -0.01226 -0.01284 3.10869 D38 -1.79327 0.00047 0.00203 0.01559 0.01762 -1.77566 Item Value Threshold Converged? Maximum Force 0.003138 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.078651 0.001800 NO RMS Displacement 0.018747 0.001200 NO Predicted change in Energy=-2.234074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060275 -1.010381 0.114189 2 6 0 1.846724 -1.570101 -0.109756 3 6 0 0.676815 -0.755982 -0.432696 4 6 0 0.859920 0.687986 -0.496735 5 6 0 2.179097 1.229575 -0.208417 6 6 0 3.234358 0.424888 0.067342 7 1 0 -0.737016 -2.383706 -0.340384 8 1 0 3.936751 -1.618859 0.337402 9 1 0 1.703362 -2.648944 -0.071071 10 6 0 -0.572721 -1.329353 -0.518216 11 6 0 -0.226372 1.525303 -0.633138 12 1 0 2.284422 2.314698 -0.231202 13 1 0 4.226594 0.824568 0.262046 14 1 0 -1.155858 1.222978 -1.106524 15 8 0 -2.809435 -0.864104 1.388529 16 8 0 -1.101260 1.076134 1.088902 17 16 0 -1.504857 -0.286757 1.432199 18 1 0 -1.399730 -0.880700 -1.057685 19 1 0 -0.146188 2.594604 -0.475206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355044 0.000000 3 C 2.458594 1.461426 0.000000 4 C 2.845916 2.494493 1.456940 0.000000 5 C 2.428571 2.821063 2.499918 1.454879 0.000000 6 C 1.446547 2.436571 2.861035 2.454661 1.355412 7 H 4.063506 2.718612 2.157991 3.465537 4.645097 8 H 1.090082 2.137882 3.459016 3.934997 3.391289 9 H 2.135515 1.089014 2.183547 3.468095 3.910000 10 C 3.701397 2.465464 1.377464 2.474385 3.770489 11 C 4.217848 3.762071 2.461744 1.378309 2.460512 12 H 3.431821 3.911265 3.471898 2.178510 1.090460 13 H 2.179266 3.396537 3.947371 3.453823 2.139535 14 H 4.924816 4.220229 2.780111 2.172883 3.453775 15 O 6.008231 4.941974 3.934780 4.407650 5.640850 16 O 4.756257 4.138834 2.972114 2.551692 3.530910 17 S 4.806372 3.906109 2.908212 3.203604 4.308410 18 H 4.613215 3.451566 2.172143 2.807394 4.240580 19 H 4.860525 4.631416 3.450444 2.155901 2.709507 6 7 8 9 10 6 C 0.000000 7 H 4.881215 0.000000 8 H 2.177887 4.784191 0.000000 9 H 3.436794 2.469479 2.493181 0.000000 10 C 4.232504 1.081793 4.599047 2.668672 0.000000 11 C 3.698410 3.953076 5.306533 4.632939 2.877885 12 H 2.136092 5.587129 4.304227 5.000101 4.639477 13 H 1.087283 5.940822 2.461711 4.306153 5.318045 14 H 4.613990 3.710871 6.007963 4.923320 2.683383 15 O 6.319373 3.097297 6.869174 5.067685 2.975739 16 O 4.501699 3.761120 5.762750 4.804961 2.940841 17 S 4.982914 2.851109 5.708254 4.258218 2.400000 18 H 4.944191 1.792411 5.564996 3.705304 1.084556 19 H 4.053408 5.015059 5.923174 5.574850 3.947305 11 12 13 14 15 11 C 0.000000 12 H 2.662477 0.000000 13 H 4.595790 2.497161 0.000000 14 H 1.086020 3.713969 5.567989 0.000000 15 O 4.058155 6.218978 7.322997 3.649043 0.000000 16 O 1.983079 3.839213 5.397500 2.201008 2.602338 17 S 3.030462 4.888057 5.954312 2.974258 1.427291 18 H 2.710324 4.946374 6.025376 2.118329 2.823386 19 H 1.083871 2.458811 4.774703 1.816413 4.746478 16 17 18 19 16 O 0.000000 17 S 1.462264 0.000000 18 H 2.919952 2.561902 0.000000 19 H 2.379988 3.713006 3.740105 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 -2.741464 -1.086857 -0.473922 2 6 0 -1.605170 -1.548323 0.102298 3 6 0 -0.599895 -0.638293 0.647309 4 6 0 -0.859341 0.791377 0.540520 5 6 0 -2.079675 1.223370 -0.123439 6 6 0 -2.987297 0.333565 -0.594193 7 1 0 0.861489 -2.171442 1.060512 8 1 0 -3.499589 -1.765904 -0.864333 9 1 0 -1.407417 -2.615417 0.192596 10 6 0 0.608099 -1.120513 1.100763 11 6 0 0.113331 1.706105 0.882451 12 1 0 -2.236877 2.298135 -0.219730 13 1 0 -3.910660 0.652374 -1.071630 14 1 0 0.898490 1.499274 1.603691 15 8 0 3.243698 -0.640976 -0.194878 16 8 0 1.429823 1.198090 -0.510880 17 16 0 1.971472 -0.155551 -0.622623 18 1 0 1.242722 -0.582021 1.796134 19 1 0 0.028597 2.754320 0.620075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0083330 0.6953418 0.5969242 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 337.7002337683 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003163 -0.000673 -0.002151 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.350492837782E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 0.000321737 0.000691937 -0.000145093 2 6 -0.001783054 0.000545269 -0.000138833 3 6 -0.002264694 -0.000537160 -0.000430543 4 6 0.000238353 -0.003199347 0.001150710 5 6 -0.000654008 0.000297109 -0.000524141 6 6 0.000362465 -0.000844035 0.000081759 7 1 0.001004198 0.000298246 -0.001227307 8 1 -0.000085974 -0.000114060 -0.000012911 9 1 0.000027741 0.000047531 -0.000212075 10 6 0.000205174 0.004560729 0.006707932 11 6 -0.001606264 -0.000501405 0.000708070 12 1 0.000302826 0.000084554 -0.000228537 13 1 -0.000019759 0.000143029 0.000060744 14 1 0.000232656 0.000344076 0.000270011 15 8 -0.000178846 -0.000130832 0.000008999 16 8 0.000763198 -0.000250963 -0.001924091 17 16 0.002124092 -0.001593271 -0.004785177 18 1 0.001182037 -0.000190913 0.000253520 19 1 -0.000171879 0.000349505 0.000386963 ------------------------------------------------------------------- Cartesian Forces: Max 0.006707932 RMS 0.001518131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005281687 RMS 0.000983317 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.01D-05 DEPred=-2.23D-04 R= 2.69D-01 Trust test= 2.69D-01 RLast= 1.34D-01 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00492 0.01206 0.01393 0.01718 0.01813 Eigenvalues --- 0.02089 0.02110 0.02116 0.02125 0.02129 Eigenvalues --- 0.02283 0.03300 0.03658 0.04872 0.06678 Eigenvalues --- 0.10658 0.11968 0.13808 0.15924 0.15993 Eigenvalues --- 0.16001 0.16011 0.16234 0.16583 0.19706 Eigenvalues --- 0.21993 0.22258 0.22903 0.24455 0.26131 Eigenvalues --- 0.31056 0.32398 0.32883 0.32959 0.33365 Eigenvalues --- 0.33719 0.34861 0.34898 0.34994 0.35003 Eigenvalues --- 0.36839 0.41119 0.43760 0.44939 0.45704 Eigenvalues --- 0.45828 0.48332 0.63078 0.884021000.00000 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: 9 8 RFO step: Lambda=-8.49123555D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58368 0.41632 Iteration 1 RMS(Cart)= 0.01336530 RMS(Int)= 0.00012175 Iteration 2 RMS(Cart)= 0.00016479 RMS(Int)= 0.00003583 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003583 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56066 0.00015 0.00040 -0.00029 0.00011 2.56077 R2 2.73358 -0.00059 -0.00084 0.00050 -0.00034 2.73324 R3 2.05996 -0.00001 0.00020 -0.00024 -0.00004 2.05992 R4 2.76170 -0.00167 -0.00088 -0.00121 -0.00209 2.75961 R5 2.05794 -0.00006 0.00004 -0.00017 -0.00013 2.05780 R6 2.75322 -0.00245 -0.00237 -0.00084 -0.00320 2.75001 R7 2.60303 -0.00511 -0.00435 -0.00241 -0.00676 2.59627 R8 2.74932 -0.00001 -0.00061 0.00097 0.00036 2.74968 R9 2.60463 0.00111 0.00091 0.00157 0.00248 2.60711 R10 2.56136 0.00038 0.00092 -0.00060 0.00032 2.56167 R11 2.06067 0.00012 -0.00022 0.00047 0.00025 2.06092 R12 2.05467 0.00005 0.00010 -0.00004 0.00006 2.05473 R13 2.04429 -0.00064 0.00005 -0.00112 -0.00108 2.04322 R14 4.53534 -0.00528 0.00000 0.00000 0.00000 4.53534 R15 2.04951 -0.00111 -0.00153 -0.00002 -0.00155 2.04796 R16 2.05228 -0.00041 -0.00031 -0.00037 -0.00069 2.05159 R17 3.74748 -0.00245 0.00000 0.00000 0.00000 3.74748 R18 2.04822 0.00039 0.00062 0.00033 0.00096 2.04918 R19 2.69719 0.00022 0.00081 -0.00084 -0.00003 2.69716 R20 2.76328 -0.00062 0.00066 -0.00205 -0.00139 2.76189 A1 2.10862 -0.00023 0.00016 -0.00027 -0.00010 2.10852 A2 2.12158 -0.00003 -0.00121 0.00076 -0.00045 2.12113 A3 2.05298 0.00026 0.00102 -0.00047 0.00055 2.05353 A4 2.12157 0.00002 -0.00040 0.00022 -0.00017 2.12140 A5 2.11909 0.00002 -0.00069 0.00094 0.00024 2.11933 A6 2.04242 -0.00004 0.00111 -0.00124 -0.00015 2.04227 A7 2.05016 0.00074 0.00004 0.00095 0.00101 2.05117 A8 2.10368 -0.00063 0.00076 -0.00129 -0.00055 2.10313 A9 2.12213 -0.00011 -0.00088 0.00128 0.00038 2.12251 A10 2.06484 -0.00005 0.00115 -0.00091 0.00024 2.06508 A11 2.10294 0.00017 -0.00148 0.00243 0.00091 2.10385 A12 2.10376 -0.00008 0.00093 0.00006 0.00096 2.10472 A13 2.12381 -0.00016 -0.00112 0.00063 -0.00048 2.12333 A14 2.04190 0.00032 0.00147 -0.00026 0.00121 2.04311 A15 2.11745 -0.00016 -0.00037 -0.00038 -0.00076 2.11669 A16 2.09665 -0.00032 -0.00015 -0.00018 -0.00031 2.09633 A17 2.05868 0.00029 0.00106 -0.00041 0.00065 2.05932 A18 2.12786 0.00002 -0.00092 0.00059 -0.00033 2.12753 A19 2.13324 -0.00082 -0.00661 0.00177 -0.00466 2.12858 A20 2.15364 -0.00032 -0.00214 -0.00310 -0.00506 2.14859 A21 1.94888 0.00070 -0.00157 0.00038 -0.00100 1.94788 A22 2.15144 0.00038 -0.00042 0.00237 0.00197 2.15341 A23 1.69529 0.00053 0.00463 -0.00260 0.00202 1.69731 A24 2.12540 -0.00020 0.00012 -0.00024 -0.00011 2.12528 A25 1.50863 -0.00085 0.00313 -0.00552 -0.00239 1.50624 A26 1.98391 -0.00016 0.00128 -0.00285 -0.00156 1.98235 A27 1.70072 0.00016 -0.01274 0.01159 -0.00114 1.69958 A28 2.13737 -0.00059 -0.00382 0.00792 0.00409 2.14146 A29 2.24223 0.00013 -0.00228 0.00341 0.00113 2.24336 D1 0.02208 0.00000 0.00570 -0.00805 -0.00235 0.01974 D2 -3.13516 -0.00003 0.00688 -0.01475 -0.00786 3.14016 D3 -3.12208 -0.00001 0.00241 -0.00110 0.00130 -3.12078 D4 0.00385 -0.00004 0.00359 -0.00779 -0.00421 -0.00036 D5 -0.00480 -0.00010 -0.00084 0.00077 -0.00008 -0.00488 D6 3.13323 0.00001 -0.00174 0.00436 0.00262 3.13585 D7 3.13927 -0.00009 0.00234 -0.00592 -0.00359 3.13568 D8 -0.00589 0.00003 0.00144 -0.00233 -0.00089 -0.00678 D9 -0.00729 0.00013 -0.00458 0.00513 0.00055 -0.00674 D10 -3.02209 0.00012 -0.00391 -0.00314 -0.00705 -3.02914 D11 -3.13389 0.00016 -0.00570 0.01153 0.00582 -3.12806 D12 0.13450 0.00015 -0.00503 0.00325 -0.00178 0.13273 D13 -0.02325 -0.00016 -0.00113 0.00458 0.00345 -0.01980 D14 -3.00236 -0.00049 -0.00556 -0.00639 -0.01195 -3.01431 D15 2.99012 -0.00019 -0.00168 0.01275 0.01107 3.00119 D16 0.01101 -0.00053 -0.00611 0.00177 -0.00433 0.00667 D17 0.01392 -0.00117 -0.02969 0.00311 -0.02660 -0.01269 D18 -2.77431 0.00030 0.00365 0.00646 0.01014 -2.76416 D19 -2.99557 -0.00124 -0.02906 -0.00547 -0.03456 -3.03013 D20 0.49939 0.00024 0.00428 -0.00212 0.00219 0.50158 D21 0.04111 0.00006 0.00589 -0.01189 -0.00600 0.03511 D22 -3.10833 -0.00017 0.00448 -0.01378 -0.00930 -3.11762 D23 3.02014 0.00042 0.01010 -0.00068 0.00941 3.02955 D24 -0.12929 0.00019 0.00870 -0.00257 0.00611 -0.12318 D25 -0.46918 -0.00013 -0.00348 0.00132 -0.00215 -0.47133 D26 1.10883 -0.00076 0.00328 -0.00672 -0.00344 1.10539 D27 2.91285 -0.00026 -0.00900 0.00549 -0.00350 2.90935 D28 2.83853 -0.00047 -0.00802 -0.00981 -0.01784 2.82069 D29 -1.86664 -0.00110 -0.00126 -0.01786 -0.01913 -1.88577 D30 -0.06262 -0.00061 -0.01354 -0.00565 -0.01920 -0.08182 D31 -0.02737 0.00008 -0.00500 0.00935 0.00434 -0.02303 D32 3.11793 -0.00004 -0.00407 0.00561 0.00153 3.11946 D33 3.12240 0.00032 -0.00354 0.01132 0.00777 3.13017 D34 -0.01549 0.00020 -0.00262 0.00759 0.00496 -0.01052 D35 -1.01945 -0.00038 0.00355 -0.00929 -0.00572 -1.02517 D36 1.12907 -0.00008 0.00357 -0.00752 -0.00398 1.12509 D37 3.10869 -0.00034 0.00535 -0.01116 -0.00581 3.10288 D38 -1.77566 0.00000 -0.00733 0.01959 0.01225 -1.76341 Item Value Threshold Converged? Maximum Force 0.005124 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.050096 0.001800 NO RMS Displacement 0.013311 0.001200 NO Predicted change in Energy=-1.023824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064465 -1.010787 0.111087 2 6 0 1.849060 -1.570053 -0.104108 3 6 0 0.678090 -0.755842 -0.417838 4 6 0 0.859944 0.686499 -0.483558 5 6 0 2.182195 1.228717 -0.209910 6 6 0 3.239085 0.424113 0.060624 7 1 0 -0.721086 -2.389023 -0.353077 8 1 0 3.942320 -1.620099 0.326370 9 1 0 1.706423 -2.649070 -0.069840 10 6 0 -0.567599 -1.329182 -0.502154 11 6 0 -0.226808 1.524380 -0.625987 12 1 0 2.290057 2.313482 -0.242224 13 1 0 4.233095 0.824036 0.245712 14 1 0 -1.154139 1.223914 -1.103927 15 8 0 -2.835945 -0.856529 1.368570 16 8 0 -1.115208 1.075659 1.089238 17 16 0 -1.530392 -0.283220 1.431493 18 1 0 -1.390829 -0.879168 -1.044614 19 1 0 -0.147844 2.594021 -0.466276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355100 0.000000 3 C 2.457548 1.460320 0.000000 4 C 2.845047 2.492861 1.455244 0.000000 5 C 2.428336 2.820511 2.498807 1.455070 0.000000 6 C 1.446366 2.436391 2.860054 2.454647 1.355579 7 H 4.055290 2.708939 2.151551 3.460566 4.640860 8 H 1.090063 2.137651 3.457742 3.934134 3.391369 9 H 2.135646 1.088943 2.182403 3.466079 3.909374 10 C 3.697206 2.461037 1.373889 2.470060 3.766911 11 C 4.219339 3.762592 2.462027 1.379624 2.462484 12 H 3.431515 3.910933 3.471314 2.179573 1.090593 13 H 2.179541 3.396713 3.946438 3.453823 2.139521 14 H 4.926130 4.221977 2.783381 2.174903 3.454042 15 O 6.034890 4.962577 3.943328 4.412585 5.658761 16 O 4.772808 4.148584 2.973481 2.554674 3.547404 17 S 4.835859 3.928703 2.919039 3.212706 4.331680 18 H 4.604629 3.443654 2.165291 2.798585 4.231596 19 H 4.862810 4.632311 3.450521 2.157447 2.712722 6 7 8 9 10 6 C 0.000000 7 H 4.875227 0.000000 8 H 2.178063 4.774960 0.000000 9 H 3.436645 2.457772 2.492990 0.000000 10 C 4.228665 1.081224 4.594611 2.664615 0.000000 11 C 3.700599 3.953924 5.308140 4.632965 2.876506 12 H 2.135904 5.585054 4.304222 4.999726 4.637107 13 H 1.087314 5.935167 2.462692 4.306520 5.314350 14 H 4.614788 3.715457 6.008997 4.924647 2.687835 15 O 6.344821 3.128136 6.900296 5.090710 2.977987 16 O 4.521329 3.773543 5.781665 4.814422 2.935245 17 S 5.012734 2.876470 5.741003 4.281146 2.400000 18 H 4.935200 1.790654 5.556172 3.698068 1.083735 19 H 4.056774 5.017186 5.925921 5.575434 3.945758 11 12 13 14 15 11 C 0.000000 12 H 2.665439 0.000000 13 H 4.597942 2.496383 0.000000 14 H 1.085656 3.713781 5.568098 0.000000 15 O 4.056425 6.238551 7.352308 3.642795 0.000000 16 O 1.983079 3.860158 5.420257 2.198515 2.602367 17 S 3.033146 4.913249 5.987476 2.973444 1.427274 18 H 2.703190 4.938194 6.016176 2.117190 2.812887 19 H 1.084378 2.464196 4.778326 1.815605 4.743294 16 17 18 19 16 O 0.000000 17 S 1.461529 0.000000 18 H 2.906998 2.550635 0.000000 19 H 2.379252 3.713688 3.733970 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 -2.755869 -1.081583 -0.470235 2 6 0 -1.615632 -1.546669 0.095319 3 6 0 -0.604019 -0.640358 0.631764 4 6 0 -0.859592 0.788655 0.530082 5 6 0 -2.086845 1.226020 -0.117832 6 6 0 -3.000156 0.339446 -0.584140 7 1 0 0.833497 -2.182026 1.063014 8 1 0 -3.519507 -1.758596 -0.853313 9 1 0 -1.421972 -2.614288 0.187427 10 6 0 0.600224 -1.126407 1.080237 11 6 0 0.114523 1.701575 0.877988 12 1 0 -2.246712 2.301438 -0.203352 13 1 0 -3.927803 0.661978 -1.050719 14 1 0 0.897027 1.493689 1.601258 15 8 0 3.255570 -0.638578 -0.176569 16 8 0 1.438856 1.194932 -0.508394 17 16 0 1.988015 -0.154910 -0.619831 18 1 0 1.232686 -0.589293 1.777361 19 1 0 0.033343 2.750752 0.616238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0236165 0.6906074 0.5925014 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 337.5546587795 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001138 0.000536 0.000640 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.360668504800E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000416350 0.000510903 -0.000145404 2 6 -0.000684027 0.000133422 -0.000052469 3 6 0.000501527 0.000765307 -0.000065525 4 6 -0.000098969 -0.000998469 0.000431024 5 6 -0.000873833 0.000372155 -0.000173852 6 6 0.000266114 -0.000683362 0.000038391 7 1 0.000121819 0.000158284 0.000165141 8 1 -0.000062655 -0.000072172 0.000060629 9 1 0.000062912 -0.000028093 0.000054895 10 6 -0.002781312 0.002667478 0.004372190 11 6 -0.000705781 -0.000822167 0.001497485 12 1 0.000132773 -0.000010209 -0.000047013 13 1 -0.000028121 0.000093906 0.000039241 14 1 0.000208620 0.000086398 0.000284041 15 8 -0.000106785 -0.000030667 0.000017085 16 8 0.000882244 0.000375314 -0.002114306 17 16 0.002574625 -0.002502773 -0.004773956 18 1 0.000174075 -0.000109662 0.000185950 19 1 0.000000424 0.000094407 0.000226452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004773956 RMS 0.001208931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005842379 RMS 0.000705835 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.02D-04 DEPred=-1.02D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 1.7611D+00 1.9747D-01 Trust test= 9.94D-01 RLast= 6.58D-02 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00514 0.01331 0.01419 0.01650 0.01806 Eigenvalues --- 0.02097 0.02101 0.02116 0.02122 0.02142 Eigenvalues --- 0.02303 0.03380 0.03963 0.04960 0.06622 Eigenvalues --- 0.10618 0.11963 0.14077 0.15827 0.15992 Eigenvalues --- 0.15999 0.16003 0.16109 0.16581 0.19776 Eigenvalues --- 0.21998 0.22302 0.22948 0.24570 0.26191 Eigenvalues --- 0.31181 0.32282 0.32756 0.32941 0.33601 Eigenvalues --- 0.33883 0.34858 0.34898 0.34994 0.35006 Eigenvalues --- 0.36564 0.41119 0.43756 0.44917 0.45753 Eigenvalues --- 0.45962 0.50618 0.59588 0.884161000.00000 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: 10 9 8 RFO step: Lambda=-6.25046471D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93556 0.02591 0.03853 Iteration 1 RMS(Cart)= 0.00271590 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56077 0.00030 0.00003 0.00062 0.00065 2.56142 R2 2.73324 -0.00037 -0.00006 -0.00087 -0.00092 2.73232 R3 2.05992 0.00000 0.00002 -0.00001 0.00001 2.05993 R4 2.75961 -0.00036 0.00005 -0.00098 -0.00093 2.75868 R5 2.05780 0.00002 0.00001 0.00003 0.00004 2.05785 R6 2.75001 -0.00112 -0.00001 -0.00211 -0.00212 2.74789 R7 2.59627 0.00006 0.00003 -0.00014 -0.00010 2.59617 R8 2.74968 -0.00040 -0.00008 -0.00075 -0.00082 2.74886 R9 2.60711 -0.00054 -0.00008 -0.00032 -0.00039 2.60672 R10 2.56167 0.00036 0.00006 0.00078 0.00085 2.56252 R11 2.06092 0.00000 -0.00004 0.00004 0.00001 2.06093 R12 2.05473 0.00002 0.00001 0.00004 0.00005 2.05477 R13 2.04322 -0.00015 0.00007 -0.00051 -0.00044 2.04278 R14 4.53534 -0.00584 0.00000 0.00000 0.00000 4.53534 R15 2.04796 -0.00027 -0.00004 -0.00101 -0.00105 2.04692 R16 2.05159 -0.00033 0.00002 -0.00101 -0.00099 2.05060 R17 3.74748 -0.00241 0.00000 0.00000 0.00000 3.74748 R18 2.04918 0.00013 0.00000 0.00044 0.00044 2.04961 R19 2.69716 0.00011 0.00008 0.00012 0.00020 2.69735 R20 2.76189 -0.00006 0.00015 -0.00029 -0.00014 2.76175 A1 2.10852 -0.00011 0.00002 -0.00025 -0.00023 2.10829 A2 2.12113 -0.00004 -0.00008 -0.00051 -0.00059 2.12054 A3 2.05353 0.00015 0.00006 0.00076 0.00082 2.05435 A4 2.12140 -0.00002 -0.00003 0.00013 0.00011 2.12151 A5 2.11933 -0.00007 -0.00008 -0.00056 -0.00064 2.11869 A6 2.04227 0.00009 0.00011 0.00041 0.00052 2.04280 A7 2.05117 0.00007 -0.00006 0.00001 -0.00005 2.05112 A8 2.10313 0.00010 0.00011 -0.00037 -0.00026 2.10287 A9 2.12251 -0.00018 -0.00011 0.00027 0.00017 2.12267 A10 2.06508 0.00033 0.00009 0.00071 0.00080 2.06588 A11 2.10385 -0.00022 -0.00020 0.00145 0.00125 2.10510 A12 2.10472 -0.00011 0.00002 -0.00164 -0.00162 2.10310 A13 2.12333 -0.00015 -0.00007 -0.00033 -0.00040 2.12292 A14 2.04311 0.00020 0.00006 0.00105 0.00111 2.04422 A15 2.11669 -0.00005 0.00001 -0.00073 -0.00072 2.11597 A16 2.09633 -0.00011 0.00001 -0.00024 -0.00023 2.09611 A17 2.05932 0.00015 0.00006 0.00076 0.00082 2.06014 A18 2.12753 -0.00004 -0.00006 -0.00053 -0.00059 2.12694 A19 2.12858 -0.00018 -0.00031 -0.00097 -0.00127 2.12731 A20 2.14859 0.00014 0.00013 0.00122 0.00136 2.14995 A21 1.94788 0.00009 -0.00008 0.00079 0.00073 1.94861 A22 2.15341 0.00003 -0.00017 0.00127 0.00111 2.15452 A23 1.69731 -0.00031 0.00030 0.00095 0.00124 1.69855 A24 2.12528 0.00002 0.00002 -0.00079 -0.00078 2.12451 A25 1.50624 -0.00012 0.00044 -0.00210 -0.00165 1.50459 A26 1.98235 0.00001 0.00022 0.00024 0.00046 1.98281 A27 1.69958 0.00018 -0.00111 -0.00211 -0.00321 1.69638 A28 2.14146 -0.00018 -0.00062 0.00148 0.00086 2.14232 A29 2.24336 -0.00002 -0.00028 -0.00021 -0.00049 2.24287 D1 0.01974 0.00006 0.00068 0.00106 0.00174 0.02148 D2 3.14016 0.00007 0.00114 -0.00005 0.00110 3.14126 D3 -3.12078 -0.00002 0.00014 -0.00068 -0.00054 -3.12132 D4 -0.00036 -0.00001 0.00060 -0.00179 -0.00118 -0.00154 D5 -0.00488 -0.00001 -0.00007 0.00010 0.00003 -0.00485 D6 3.13585 -0.00005 -0.00033 -0.00074 -0.00107 3.13478 D7 3.13568 0.00006 0.00045 0.00178 0.00223 3.13791 D8 -0.00678 0.00003 0.00019 0.00093 0.00112 -0.00566 D9 -0.00674 -0.00006 -0.00046 -0.00270 -0.00315 -0.00990 D10 -3.02914 0.00005 0.00009 -0.00199 -0.00189 -3.03103 D11 -3.12806 -0.00006 -0.00090 -0.00162 -0.00253 -3.13059 D12 0.13273 0.00005 -0.00035 -0.00091 -0.00126 0.13146 D13 -0.01980 0.00001 -0.00033 0.00313 0.00281 -0.01699 D14 -3.01431 0.00004 0.00026 -0.00070 -0.00045 -3.01476 D15 3.00119 -0.00008 -0.00087 0.00237 0.00150 3.00269 D16 0.00667 -0.00005 -0.00029 -0.00146 -0.00175 0.00492 D17 -0.01269 0.00008 -0.00103 0.00399 0.00296 -0.00973 D18 -2.76416 -0.00008 -0.00032 0.00045 0.00014 -2.76403 D19 -3.03013 0.00018 -0.00046 0.00475 0.00429 -3.02585 D20 0.50158 0.00002 0.00025 0.00121 0.00147 0.50305 D21 0.03511 0.00003 0.00093 -0.00214 -0.00121 0.03390 D22 -3.11762 -0.00001 0.00101 -0.00377 -0.00276 -3.12038 D23 3.02955 -0.00001 0.00033 0.00197 0.00229 3.03184 D24 -0.12318 -0.00005 0.00041 0.00034 0.00074 -0.12244 D25 -0.47133 0.00008 -0.00018 0.00045 0.00027 -0.47106 D26 1.10539 -0.00026 0.00053 -0.00128 -0.00076 1.10463 D27 2.90935 -0.00024 -0.00061 -0.00342 -0.00402 2.90532 D28 2.82069 0.00008 0.00041 -0.00367 -0.00327 2.81743 D29 -1.88577 -0.00026 0.00112 -0.00541 -0.00429 -1.89006 D30 -0.08182 -0.00025 -0.00002 -0.00754 -0.00756 -0.08937 D31 -0.02303 -0.00003 -0.00074 0.00048 -0.00026 -0.02329 D32 3.11946 0.00001 -0.00048 0.00136 0.00089 3.12035 D33 3.13017 0.00002 -0.00083 0.00217 0.00134 3.13151 D34 -0.01052 0.00005 -0.00056 0.00305 0.00249 -0.00804 D35 -1.02517 0.00005 0.00070 0.00853 0.00923 -1.01594 D36 1.12509 0.00006 0.00059 0.00959 0.01017 1.13526 D37 3.10288 0.00006 0.00087 0.00963 0.01050 3.11338 D38 -1.76341 -0.00005 -0.00147 -0.01014 -0.01161 -1.77502 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.011363 0.001800 NO RMS Displacement 0.002716 0.001200 NO Predicted change in Energy=-6.781284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064250 -1.010679 0.110624 2 6 0 1.848120 -1.569561 -0.103649 3 6 0 0.678021 -0.755419 -0.418512 4 6 0 0.859814 0.685870 -0.482563 5 6 0 2.181615 1.228525 -0.209936 6 6 0 3.239085 0.423695 0.059908 7 1 0 -0.720097 -2.388135 -0.351983 8 1 0 3.941228 -1.620777 0.327281 9 1 0 1.705507 -2.648561 -0.068076 10 6 0 -0.567512 -1.328805 -0.503910 11 6 0 -0.225451 1.525067 -0.626552 12 1 0 2.290474 2.313156 -0.243539 13 1 0 4.232830 0.824312 0.245062 14 1 0 -1.152183 1.227342 -1.106175 15 8 0 -2.834120 -0.860582 1.374584 16 8 0 -1.120729 1.076251 1.085068 17 16 0 -1.529737 -0.283632 1.430447 18 1 0 -1.390664 -0.880336 -1.046662 19 1 0 -0.145570 2.594116 -0.461838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355446 0.000000 3 C 2.457485 1.459828 0.000000 4 C 2.844238 2.491445 1.454120 0.000000 5 C 2.428135 2.819895 2.498066 1.454634 0.000000 6 C 1.445879 2.436104 2.859763 2.454373 1.356028 7 H 4.053724 2.706931 2.150564 3.458711 4.639003 8 H 1.090070 2.137621 3.457394 3.933394 3.391661 9 H 2.135598 1.088965 2.182320 3.464885 3.908786 10 C 3.697101 2.460377 1.373834 2.469136 3.766174 11 C 4.218480 3.761629 2.461739 1.379415 2.460788 12 H 3.431040 3.910338 3.470846 2.179904 1.090598 13 H 2.179643 3.396921 3.946207 3.453382 2.139602 14 H 4.926220 4.222505 2.784577 2.174906 3.452167 15 O 6.034144 4.960967 3.944792 4.414256 5.659741 16 O 4.776910 4.150595 2.975108 2.555859 3.550451 17 S 4.834795 3.926447 2.918121 3.210840 4.330313 18 H 4.604624 3.442968 2.165557 2.799261 4.231854 19 H 4.860577 4.630261 3.449575 2.156995 2.709998 6 7 8 9 10 6 C 0.000000 7 H 4.873517 0.000000 8 H 2.178155 4.772650 0.000000 9 H 3.436131 2.456009 2.492208 0.000000 10 C 4.228396 1.080992 4.594004 2.664268 0.000000 11 C 3.699630 3.953886 5.307293 4.632458 2.876914 12 H 2.135886 5.583676 4.304261 4.999161 4.636783 13 H 1.087339 5.933613 2.463788 4.306538 5.314148 14 H 4.613983 3.718491 6.009112 4.926121 2.690436 15 O 6.345200 3.127866 6.897832 5.087863 2.980852 16 O 4.526010 3.771948 5.785466 4.815763 2.935165 17 S 5.012021 2.874284 5.739024 4.278465 2.400000 18 H 4.935542 1.790446 5.555632 3.697367 1.083181 19 H 4.054484 5.016471 5.923678 5.573796 3.945772 11 12 13 14 15 11 C 0.000000 12 H 2.664144 0.000000 13 H 4.596417 2.495624 0.000000 14 H 1.085132 3.711472 5.566565 0.000000 15 O 4.062145 6.241185 7.352311 3.652738 0.000000 16 O 1.983079 3.864122 5.424913 2.196671 2.602086 17 S 3.033776 4.913201 5.986640 2.976581 1.427378 18 H 2.705583 4.939046 6.016483 2.121962 2.818933 19 H 1.084609 2.461890 4.775176 1.815630 4.747176 16 17 18 19 16 O 0.000000 17 S 1.461456 0.000000 18 H 2.906092 2.551757 0.000000 19 H 2.376503 3.711885 3.736857 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 -2.755390 -1.082747 -0.469657 2 6 0 -1.614237 -1.546387 0.096064 3 6 0 -0.604275 -0.639124 0.632673 4 6 0 -0.859817 0.788517 0.527770 5 6 0 -2.086880 1.225208 -0.119978 6 6 0 -3.000432 0.337538 -0.585033 7 1 0 0.833110 -2.179477 1.064136 8 1 0 -3.517407 -1.761310 -0.853238 9 1 0 -1.419883 -2.613900 0.188193 10 6 0 0.599576 -1.124182 1.083095 11 6 0 0.111938 1.703527 0.875957 12 1 0 -2.248421 2.300357 -0.205783 13 1 0 -3.927808 0.659885 -1.052334 14 1 0 0.893149 1.499572 1.600955 15 8 0 3.255695 -0.641835 -0.180968 16 8 0 1.442606 1.196398 -0.504168 17 16 0 1.987220 -0.154973 -0.618398 18 1 0 1.231526 -0.587554 1.780198 19 1 0 0.030894 2.751380 0.607977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0232481 0.6906786 0.5924333 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 337.5565693652 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 0.000097 -0.000056 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.361385505403E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.000107126 0.000171849 0.000019101 2 6 -0.000114693 -0.000024807 -0.000025698 3 6 0.000301059 0.000329044 0.000008461 4 6 0.000092267 -0.000312029 0.000010965 5 6 -0.000129958 0.000158776 -0.000026142 6 6 0.000037404 -0.000192017 0.000011622 7 1 0.000040395 -0.000036877 0.000041451 8 1 -0.000028919 -0.000037421 -0.000003320 9 1 0.000044078 -0.000026373 0.000035934 10 6 -0.002830717 0.002521314 0.004698568 11 6 -0.001055490 -0.000502026 0.001851616 12 1 0.000064129 -0.000018719 0.000009588 13 1 -0.000018619 0.000045092 -0.000012271 14 1 0.000033436 -0.000001447 0.000124620 15 8 0.000052686 -0.000042185 -0.000035382 16 8 0.001078549 0.000413393 -0.002058621 17 16 0.002284759 -0.002543274 -0.004757811 18 1 0.000048445 0.000020869 0.000070710 19 1 -0.000005937 0.000076839 0.000036609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004757811 RMS 0.001196748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005860865 RMS 0.000687346 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.17D-06 DEPred=-6.78D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 1.7611D+00 7.8232D-02 Trust test= 1.06D+00 RLast= 2.61D-02 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00609 0.01351 0.01407 0.01611 0.01842 Eigenvalues --- 0.02075 0.02112 0.02116 0.02125 0.02151 Eigenvalues --- 0.02310 0.03346 0.03755 0.04943 0.06397 Eigenvalues --- 0.10556 0.11987 0.13927 0.14883 0.15993 Eigenvalues --- 0.16000 0.16009 0.16054 0.16545 0.20045 Eigenvalues --- 0.21967 0.22132 0.22978 0.24439 0.26191 Eigenvalues --- 0.30580 0.31185 0.32600 0.33003 0.33201 Eigenvalues --- 0.34138 0.34861 0.34899 0.34994 0.35011 Eigenvalues --- 0.36168 0.40976 0.43690 0.45377 0.45631 Eigenvalues --- 0.45829 0.49475 0.62725 0.885511000.00000 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: 11 10 9 8 RFO step: Lambda=-2.07705860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10948 -0.06257 -0.02156 -0.02535 Iteration 1 RMS(Cart)= 0.00192063 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56142 0.00009 0.00005 0.00022 0.00027 2.56170 R2 2.73232 -0.00007 -0.00007 -0.00026 -0.00033 2.73199 R3 2.05993 0.00000 -0.00001 0.00000 -0.00002 2.05992 R4 2.75868 0.00000 -0.00015 0.00003 -0.00012 2.75856 R5 2.05785 0.00002 0.00000 0.00008 0.00008 2.05792 R6 2.74789 -0.00027 -0.00024 -0.00057 -0.00081 2.74708 R7 2.59617 0.00037 -0.00006 0.00110 0.00104 2.59721 R8 2.74886 -0.00002 -0.00004 -0.00004 -0.00008 2.74878 R9 2.60672 -0.00005 0.00002 0.00006 0.00008 2.60680 R10 2.56252 0.00006 0.00005 0.00020 0.00025 2.56277 R11 2.06093 -0.00001 0.00003 -0.00005 -0.00002 2.06091 R12 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R13 2.04278 0.00004 -0.00010 0.00009 -0.00001 2.04277 R14 4.53534 -0.00586 0.00000 0.00000 0.00000 4.53534 R15 2.04692 -0.00006 -0.00009 -0.00031 -0.00040 2.04651 R16 2.05060 -0.00008 -0.00012 -0.00033 -0.00046 2.05015 R17 3.74748 -0.00240 0.00000 0.00000 0.00000 3.74748 R18 2.04961 0.00008 0.00005 0.00030 0.00035 2.04997 R19 2.69735 -0.00003 -0.00003 -0.00003 -0.00006 2.69729 R20 2.76175 0.00002 -0.00012 -0.00010 -0.00022 2.76153 A1 2.10829 0.00000 -0.00004 0.00004 0.00000 2.10830 A2 2.12054 -0.00005 -0.00001 -0.00043 -0.00044 2.12011 A3 2.05435 0.00005 0.00005 0.00038 0.00043 2.05478 A4 2.12151 -0.00004 0.00003 -0.00005 -0.00002 2.12148 A5 2.11869 -0.00003 -0.00002 -0.00042 -0.00044 2.11825 A6 2.04280 0.00007 -0.00002 0.00048 0.00046 2.04326 A7 2.05112 0.00000 0.00004 -0.00015 -0.00011 2.05101 A8 2.10287 0.00012 -0.00010 0.00015 0.00005 2.10292 A9 2.12267 -0.00012 0.00009 -0.00005 0.00004 2.12271 A10 2.06588 0.00013 0.00003 0.00044 0.00047 2.06635 A11 2.10510 -0.00028 0.00027 -0.00030 -0.00003 2.10507 A12 2.10310 0.00015 -0.00019 -0.00020 -0.00039 2.10271 A13 2.12292 -0.00009 0.00000 -0.00032 -0.00032 2.12260 A14 2.04422 0.00011 0.00009 0.00069 0.00078 2.04500 A15 2.11597 -0.00002 -0.00009 -0.00038 -0.00047 2.11550 A16 2.09611 0.00000 -0.00003 0.00003 0.00000 2.09610 A17 2.06014 0.00005 0.00006 0.00040 0.00045 2.06059 A18 2.12694 -0.00005 -0.00002 -0.00043 -0.00045 2.12649 A19 2.12731 -0.00005 0.00005 -0.00060 -0.00057 2.12675 A20 2.14995 0.00000 0.00004 0.00004 0.00007 2.15002 A21 1.94861 0.00006 0.00013 0.00048 0.00060 1.94921 A22 2.15452 -0.00002 0.00024 0.00000 0.00024 2.15475 A23 1.69855 -0.00029 -0.00005 0.00007 0.00002 1.69857 A24 2.12451 0.00006 -0.00010 0.00030 0.00020 2.12471 A25 1.50459 -0.00011 -0.00048 -0.00138 -0.00186 1.50273 A26 1.98281 -0.00001 -0.00010 0.00012 0.00002 1.98283 A27 1.69638 0.00026 0.00037 -0.00069 -0.00032 1.69606 A28 2.14232 -0.00030 0.00052 0.00077 0.00129 2.14361 A29 2.24287 0.00012 0.00014 0.00059 0.00073 2.24359 D1 0.02148 0.00002 -0.00027 0.00039 0.00013 0.02160 D2 3.14126 0.00005 -0.00067 0.00082 0.00015 3.14141 D3 -3.12132 0.00000 -0.00014 0.00003 -0.00011 -3.12143 D4 -0.00154 0.00002 -0.00055 0.00046 -0.00009 -0.00162 D5 -0.00485 -0.00001 0.00005 0.00049 0.00054 -0.00431 D6 3.13478 -0.00001 0.00011 0.00001 0.00012 3.13489 D7 3.13791 0.00002 -0.00007 0.00083 0.00077 3.13867 D8 -0.00566 0.00001 -0.00001 0.00035 0.00035 -0.00531 D9 -0.00990 0.00000 -0.00004 -0.00107 -0.00111 -0.01101 D10 -3.03103 0.00007 -0.00030 -0.00054 -0.00084 -3.03187 D11 -3.13059 -0.00002 0.00034 -0.00147 -0.00112 -3.13171 D12 0.13146 0.00005 0.00008 -0.00093 -0.00085 0.13061 D13 -0.01699 -0.00003 0.00054 0.00089 0.00143 -0.01556 D14 -3.01476 0.00000 -0.00027 0.00135 0.00107 -3.01369 D15 3.00269 -0.00009 0.00079 0.00036 0.00115 3.00384 D16 0.00492 -0.00006 -0.00002 0.00082 0.00080 0.00572 D17 -0.00973 -0.00002 0.00088 -0.00157 -0.00068 -0.01041 D18 -2.76403 -0.00007 0.00027 -0.00142 -0.00116 -2.76518 D19 -3.02585 0.00005 0.00062 -0.00100 -0.00039 -3.02623 D20 0.50305 0.00000 0.00000 -0.00086 -0.00086 0.50219 D21 0.03390 0.00005 -0.00077 -0.00007 -0.00084 0.03307 D22 -3.12038 0.00003 -0.00101 -0.00022 -0.00123 -3.12161 D23 3.03184 -0.00002 0.00008 -0.00053 -0.00045 3.03139 D24 -0.12244 -0.00005 -0.00016 -0.00068 -0.00085 -0.12328 D25 -0.47106 0.00002 0.00014 0.00075 0.00090 -0.47017 D26 1.10463 -0.00030 -0.00044 -0.00085 -0.00130 1.10333 D27 2.90532 -0.00015 -0.00006 -0.00155 -0.00161 2.90371 D28 2.81743 0.00006 -0.00071 0.00117 0.00046 2.81789 D29 -1.89006 -0.00026 -0.00129 -0.00044 -0.00173 -1.89180 D30 -0.08937 -0.00011 -0.00090 -0.00114 -0.00204 -0.09142 D31 -0.02329 -0.00003 0.00048 -0.00063 -0.00015 -0.02344 D32 3.12035 -0.00002 0.00042 -0.00014 0.00028 3.12063 D33 3.13151 -0.00001 0.00073 -0.00048 0.00025 3.13175 D34 -0.00804 0.00000 0.00066 0.00002 0.00068 -0.00736 D35 -1.01594 0.00005 0.00053 -0.00293 -0.00240 -1.01834 D36 1.13526 0.00002 0.00071 -0.00308 -0.00237 1.13290 D37 3.11338 -0.00001 0.00055 -0.00309 -0.00254 3.11084 D38 -1.77502 0.00011 -0.00025 0.00519 0.00494 -1.77008 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009147 0.001800 NO RMS Displacement 0.001920 0.001200 NO Predicted change in Energy=-1.255038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064754 -1.010329 0.110542 2 6 0 1.848300 -1.569228 -0.102760 3 6 0 0.678347 -0.755163 -0.418085 4 6 0 0.860276 0.685669 -0.482262 5 6 0 2.182203 1.228693 -0.211199 6 6 0 3.239843 0.423787 0.058412 7 1 0 -0.719773 -2.388097 -0.351693 8 1 0 3.941374 -1.620777 0.327625 9 1 0 1.705913 -2.648254 -0.065876 10 6 0 -0.567737 -1.328673 -0.503484 11 6 0 -0.225021 1.525037 -0.625432 12 1 0 2.291815 2.313199 -0.245971 13 1 0 4.233591 0.824826 0.242634 14 1 0 -1.152339 1.227482 -1.103478 15 8 0 -2.837269 -0.860459 1.369744 16 8 0 -1.120373 1.074510 1.085700 17 16 0 -1.532678 -0.284508 1.430065 18 1 0 -1.390937 -0.879956 -1.045529 19 1 0 -0.145407 2.594086 -0.459372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355591 0.000000 3 C 2.457539 1.459767 0.000000 4 C 2.843863 2.490938 1.453690 0.000000 5 C 2.428093 2.819860 2.498012 1.454593 0.000000 6 C 1.445706 2.436079 2.859761 2.454232 1.356159 7 H 4.053955 2.706937 2.150726 3.458561 4.639221 8 H 1.090061 2.137486 3.457270 3.933036 3.391827 9 H 2.135502 1.089005 2.182599 3.464610 3.908796 10 C 3.697751 2.460829 1.374384 2.469260 3.766659 11 C 4.218099 3.761159 2.461377 1.379458 2.460515 12 H 3.430798 3.910301 3.470986 2.180365 1.090586 13 H 2.179776 3.397117 3.946223 3.453128 2.139455 14 H 4.926005 4.222186 2.784251 2.174877 3.451860 15 O 6.036715 4.962376 3.945500 4.415006 5.662070 16 O 4.776273 4.149073 2.973965 2.555910 3.551440 17 S 4.837803 3.928240 2.919898 3.213171 4.334035 18 H 4.605072 3.443336 2.165917 2.799360 4.232002 19 H 4.860221 4.629819 3.449311 2.157308 2.709918 6 7 8 9 10 6 C 0.000000 7 H 4.873750 0.000000 8 H 2.178271 4.772477 0.000000 9 H 3.435961 2.456283 2.491553 0.000000 10 C 4.229008 1.080988 4.594360 2.665010 0.000000 11 C 3.699416 3.953774 5.306911 4.632274 2.876801 12 H 2.135716 5.584176 4.304210 4.999173 4.637519 13 H 1.087338 5.933963 2.464465 4.306578 5.314791 14 H 4.613803 3.718159 6.008872 4.926211 2.689922 15 O 6.348242 3.127429 6.900297 5.088980 2.979762 16 O 4.526616 3.770442 5.784508 4.813833 2.933633 17 S 5.015982 2.874120 5.741623 4.279440 2.400000 18 H 4.935845 1.790631 5.555890 3.698254 1.082967 19 H 4.054407 5.016338 5.923362 5.573541 3.945675 11 12 13 14 15 11 C 0.000000 12 H 2.664517 0.000000 13 H 4.595982 2.494892 0.000000 14 H 1.084890 3.711644 5.566183 0.000000 15 O 4.061423 6.244208 7.355789 3.649015 0.000000 16 O 1.983079 3.866616 5.425683 2.194749 2.602406 17 S 3.034713 4.917715 5.990866 2.974829 1.427346 18 H 2.705520 4.939453 6.016724 2.121693 2.815279 19 H 1.084795 2.462618 4.774801 1.815597 4.746121 16 17 18 19 16 O 0.000000 17 S 1.461339 0.000000 18 H 2.904356 2.550140 0.000000 19 H 2.376325 3.712249 3.736830 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 -2.756225 -1.082974 -0.469410 2 6 0 -1.614161 -1.546447 0.094956 3 6 0 -0.604512 -0.639042 0.631750 4 6 0 -0.860642 0.788088 0.527305 5 6 0 -2.088617 1.225006 -0.118466 6 6 0 -3.002314 0.337086 -0.583139 7 1 0 0.833445 -2.179268 1.062567 8 1 0 -3.517722 -1.762042 -0.853107 9 1 0 -1.419345 -2.614051 0.185514 10 6 0 0.600181 -1.123923 1.081791 11 6 0 0.111222 1.703431 0.874485 12 1 0 -2.251520 2.300031 -0.203090 13 1 0 -3.930222 0.659732 -1.049177 14 1 0 0.893733 1.499675 1.597775 15 8 0 3.257133 -0.640074 -0.177365 16 8 0 1.441536 1.195244 -0.505593 17 16 0 1.989365 -0.154811 -0.618500 18 1 0 1.232460 -0.587031 1.778059 19 1 0 0.030390 2.751231 0.605484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0252807 0.6901458 0.5920114 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 337.5482842740 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000015 -0.000131 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.361482269449E-02 A.U. after 13 cycles NFock= 12 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 -0.000014246 0.000044658 0.000018579 2 6 -0.000018949 -0.000027856 -0.000033652 3 6 -0.000176477 -0.000125397 0.000028277 4 6 0.000074715 0.000029850 -0.000041357 5 6 0.000020733 0.000038335 -0.000010573 6 6 -0.000022235 -0.000044036 0.000019697 7 1 0.000023906 -0.000016472 0.000027129 8 1 -0.000003397 -0.000011277 -0.000007046 9 1 0.000007663 0.000004116 0.000020541 10 6 -0.002307131 0.002664292 0.004854923 11 6 -0.001088649 -0.000418308 0.002060696 12 1 -0.000004208 -0.000023375 0.000015020 13 1 0.000002021 0.000008551 -0.000020735 14 1 -0.000029467 -0.000011264 -0.000031016 15 8 0.000013655 -0.000011017 -0.000003901 16 8 0.001028152 0.000539721 -0.001988358 17 16 0.002438218 -0.002652128 -0.004832208 18 1 0.000027804 0.000021921 -0.000043018 19 1 0.000027893 -0.000010312 -0.000032998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854923 RMS 0.001208925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005882505 RMS 0.000687424 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 6 7 8 9 10 11 12 DE= -9.68D-07 DEPred=-1.26D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-03 DXNew= 1.7611D+00 2.7318D-02 Trust test= 7.71D-01 RLast= 9.11D-03 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00636 0.01313 0.01371 0.01627 0.01852 Eigenvalues --- 0.02044 0.02110 0.02119 0.02127 0.02179 Eigenvalues --- 0.02306 0.03181 0.04072 0.04876 0.06315 Eigenvalues --- 0.10877 0.11943 0.13613 0.14501 0.15996 Eigenvalues --- 0.16000 0.16012 0.16067 0.16701 0.20609 Eigenvalues --- 0.21953 0.22098 0.23090 0.24337 0.26453 Eigenvalues --- 0.30821 0.32421 0.32581 0.32985 0.33348 Eigenvalues --- 0.34599 0.34898 0.34988 0.34998 0.35082 Eigenvalues --- 0.36750 0.41143 0.43629 0.45547 0.45824 Eigenvalues --- 0.46270 0.51309 0.61823 0.885231000.00000 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 10 9 8 RFO step: Lambda=-1.48140568D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78301 0.26897 -0.04171 -0.00070 -0.00957 Iteration 1 RMS(Cart)= 0.00073683 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000060 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 2.56170 0.00000 -0.00003 0.00003 0.00000 2.56170 R2 2.73199 0.00000 0.00004 -0.00012 -0.00008 2.73191 R3 2.05992 0.00000 0.00000 0.00000 0.00000 2.05991 R4 2.75856 -0.00003 -0.00002 -0.00002 -0.00005 2.75851 R5 2.05792 0.00000 -0.00002 0.00001 0.00000 2.05792 R6 2.74708 0.00002 0.00009 0.00003 0.00012 2.74720 R7 2.59721 -0.00015 -0.00020 -0.00020 -0.00040 2.59681 R8 2.74878 -0.00001 -0.00001 0.00001 0.00000 2.74878 R9 2.60680 -0.00001 -0.00003 0.00024 0.00021 2.60700 R10 2.56277 0.00000 -0.00003 0.00003 0.00000 2.56277 R11 2.06091 -0.00002 0.00001 -0.00006 -0.00005 2.06086 R12 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R13 2.04277 0.00002 -0.00003 0.00006 0.00003 2.04280 R14 4.53534 -0.00588 0.00000 0.00000 0.00000 4.53534 R15 2.04651 0.00001 0.00005 -0.00008 -0.00003 2.04648 R16 2.05015 0.00004 0.00005 0.00000 0.00004 2.05019 R17 3.74748 -0.00240 0.00000 0.00000 0.00000 3.74748 R18 2.04997 -0.00001 -0.00006 0.00004 -0.00002 2.04994 R19 2.69729 -0.00001 0.00000 -0.00003 -0.00002 2.69727 R20 2.76153 0.00005 0.00001 0.00002 0.00003 2.76157 A1 2.10830 0.00003 -0.00002 0.00004 0.00002 2.10832 A2 2.12011 -0.00002 0.00009 -0.00018 -0.00009 2.12001 A3 2.05478 0.00000 -0.00007 0.00014 0.00007 2.05485 A4 2.12148 -0.00003 0.00002 -0.00005 -0.00003 2.12145 A5 2.11825 0.00001 0.00008 -0.00015 -0.00007 2.11818 A6 2.04326 0.00003 -0.00010 0.00020 0.00010 2.04337 A7 2.05101 0.00001 0.00003 0.00000 0.00004 2.05105 A8 2.10292 0.00005 -0.00005 -0.00013 -0.00018 2.10274 A9 2.12271 -0.00006 0.00002 0.00013 0.00015 2.12286 A10 2.06635 0.00004 -0.00008 0.00004 -0.00005 2.06631 A11 2.10507 -0.00023 0.00012 0.00008 0.00019 2.10526 A12 2.10271 0.00019 -0.00001 -0.00019 -0.00020 2.10251 A13 2.12260 -0.00005 0.00007 -0.00009 -0.00002 2.12258 A14 2.04500 0.00003 -0.00013 0.00020 0.00007 2.04507 A15 2.11550 0.00002 0.00007 -0.00011 -0.00004 2.11546 A16 2.09610 0.00002 -0.00001 0.00006 0.00005 2.09615 A17 2.06059 0.00000 -0.00007 0.00013 0.00006 2.06065 A18 2.12649 -0.00002 0.00009 -0.00019 -0.00010 2.12639 A19 2.12675 -0.00001 0.00016 -0.00024 -0.00008 2.12667 A20 2.15002 -0.00004 0.00005 -0.00013 -0.00008 2.14994 A21 1.94921 0.00005 -0.00007 0.00033 0.00026 1.94947 A22 2.15475 -0.00004 0.00004 -0.00003 0.00001 2.15476 A23 1.69857 -0.00043 -0.00003 -0.00001 -0.00003 1.69854 A24 2.12471 0.00006 -0.00009 -0.00004 -0.00013 2.12458 A25 1.50273 0.00007 0.00022 -0.00045 -0.00023 1.50250 A26 1.98283 0.00000 -0.00003 0.00008 0.00005 1.98289 A27 1.69606 0.00030 0.00018 0.00042 0.00060 1.69666 A28 2.14361 -0.00044 -0.00011 0.00024 0.00013 2.14374 A29 2.24359 0.00004 -0.00012 0.00031 0.00019 2.24379 D1 0.02160 0.00001 -0.00009 -0.00014 -0.00023 0.02138 D2 3.14141 0.00003 -0.00022 0.00025 0.00004 3.14145 D3 -3.12143 0.00000 -0.00005 0.00011 0.00006 -3.12137 D4 -0.00162 0.00002 -0.00017 0.00050 0.00033 -0.00130 D5 -0.00431 0.00000 -0.00010 0.00036 0.00026 -0.00405 D6 3.13489 0.00000 -0.00001 0.00044 0.00042 3.13531 D7 3.13867 0.00001 -0.00014 0.00012 -0.00002 3.13865 D8 -0.00531 0.00000 -0.00006 0.00020 0.00014 -0.00517 D9 -0.01101 0.00000 0.00019 -0.00019 0.00000 -0.01101 D10 -3.03187 0.00004 0.00010 -0.00023 -0.00013 -3.03199 D11 -3.13171 -0.00001 0.00030 -0.00055 -0.00025 -3.13197 D12 0.13061 0.00003 0.00022 -0.00059 -0.00038 0.13024 D13 -0.01556 -0.00003 -0.00010 0.00030 0.00019 -0.01537 D14 -3.01369 0.00002 -0.00025 0.00092 0.00067 -3.01301 D15 3.00384 -0.00006 -0.00002 0.00032 0.00030 3.00414 D16 0.00572 -0.00001 -0.00017 0.00094 0.00078 0.00649 D17 -0.01041 -0.00001 0.00071 0.00002 0.00074 -0.00968 D18 -2.76518 0.00002 0.00028 0.00009 0.00037 -2.76481 D19 -3.02623 0.00003 0.00062 -0.00001 0.00061 -3.02562 D20 0.50219 0.00005 0.00019 0.00006 0.00025 0.50244 D21 0.03307 0.00004 -0.00008 -0.00009 -0.00017 0.03290 D22 -3.12161 0.00003 -0.00007 0.00003 -0.00004 -3.12165 D23 3.03139 -0.00004 0.00008 -0.00069 -0.00061 3.03078 D24 -0.12328 -0.00005 0.00008 -0.00057 -0.00049 -0.12377 D25 -0.47017 -0.00001 -0.00012 -0.00015 -0.00028 -0.47044 D26 1.10333 -0.00022 0.00013 -0.00070 -0.00057 1.10276 D27 2.90371 -0.00012 0.00031 -0.00022 0.00009 2.90380 D28 2.81789 0.00005 -0.00027 0.00047 0.00020 2.81809 D29 -1.89180 -0.00016 -0.00001 -0.00008 -0.00010 -1.89189 D30 -0.09142 -0.00006 0.00016 0.00040 0.00056 -0.09085 D31 -0.02344 -0.00002 0.00018 -0.00024 -0.00006 -0.02350 D32 3.12063 -0.00002 0.00009 -0.00032 -0.00023 3.12040 D33 3.13175 -0.00002 0.00018 -0.00037 -0.00019 3.13157 D34 -0.00736 -0.00002 0.00009 -0.00045 -0.00035 -0.00771 D35 -1.01834 0.00008 0.00086 0.00047 0.00133 -1.01701 D36 1.13290 0.00004 0.00092 0.00039 0.00131 1.13421 D37 3.11084 0.00004 0.00091 0.00042 0.00133 3.11217 D38 -1.77008 0.00002 -0.00138 0.00030 -0.00108 -1.77116 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002746 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-2.485603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064273 -1.010350 0.111036 2 6 0 1.847845 -1.569192 -0.102567 3 6 0 0.678089 -0.755061 -0.418332 4 6 0 0.860137 0.685815 -0.482627 5 6 0 2.182097 1.228707 -0.211461 6 6 0 3.239557 0.423687 0.058521 7 1 0 -0.719710 -2.387961 -0.351675 8 1 0 3.940741 -1.620917 0.328391 9 1 0 1.705398 -2.648198 -0.065343 10 6 0 -0.567716 -1.328611 -0.504126 11 6 0 -0.225059 1.525554 -0.625438 12 1 0 2.291915 2.313162 -0.246335 13 1 0 4.233345 0.824691 0.242607 14 1 0 -1.152565 1.228333 -1.103380 15 8 0 -2.835816 -0.861861 1.370883 16 8 0 -1.120453 1.074442 1.085518 17 16 0 -1.531651 -0.284863 1.430149 18 1 0 -1.390614 -0.880097 -1.046765 19 1 0 -0.144928 2.594568 -0.459476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355591 0.000000 3 C 2.457494 1.459742 0.000000 4 C 2.843876 2.490998 1.453754 0.000000 5 C 2.428089 2.819898 2.498034 1.454594 0.000000 6 C 1.445664 2.436058 2.859712 2.454220 1.356160 7 H 4.053448 2.706432 2.150499 3.458492 4.639012 8 H 1.090060 2.137431 3.457195 3.933050 3.391847 9 H 2.135461 1.089004 2.182642 3.464713 3.908834 10 C 3.697439 2.460501 1.374172 2.469238 3.766563 11 C 4.218164 3.761354 2.461661 1.379567 2.460467 12 H 3.430741 3.910313 3.471025 2.180386 1.090559 13 H 2.179774 3.397121 3.946175 3.453083 2.139398 14 H 4.926280 4.222586 2.784679 2.175001 3.451882 15 O 6.034924 4.960650 3.944645 4.414846 5.661602 16 O 4.775762 4.148631 2.973786 2.555943 3.551449 17 S 4.836208 3.926794 2.919061 3.212721 4.333325 18 H 4.604724 3.442960 2.165662 2.799323 4.231908 19 H 4.860030 4.629842 3.449503 2.157320 2.709637 6 7 8 9 10 6 C 0.000000 7 H 4.873338 0.000000 8 H 2.178278 4.771860 0.000000 9 H 3.435908 2.455780 2.491403 0.000000 10 C 4.228764 1.081003 4.593986 2.664749 0.000000 11 C 3.699389 3.954140 5.306972 4.632555 2.877218 12 H 2.135669 5.584044 4.304174 4.999185 4.637505 13 H 1.087339 5.933553 2.464543 4.306542 5.314555 14 H 4.613915 3.718872 6.009156 4.926759 2.690560 15 O 6.347053 3.126354 6.898164 5.086882 2.979562 16 O 4.526355 3.770193 5.783933 4.813311 2.933794 17 S 5.014762 2.873528 5.739859 4.277889 2.400000 18 H 4.935584 1.790786 5.555466 3.697926 1.082951 19 H 4.054108 5.016731 5.923153 5.573656 3.946147 11 12 13 14 15 11 C 0.000000 12 H 2.664434 0.000000 13 H 4.595876 2.494747 0.000000 14 H 1.084913 3.711580 5.566205 0.000000 15 O 4.062154 6.244181 7.354624 3.650235 0.000000 16 O 1.983079 3.866849 5.425498 2.194536 2.602532 17 S 3.034836 4.917316 5.989703 2.975271 1.427335 18 H 2.706139 4.939495 6.016452 2.122581 2.816729 19 H 1.084784 2.462280 4.774376 1.815639 4.747420 16 17 18 19 16 O 0.000000 17 S 1.461357 0.000000 18 H 2.905140 2.551332 0.000000 19 H 2.376855 3.712790 3.737638 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 -2.755178 -1.083645 -0.469555 2 6 0 -1.613173 -1.546577 0.095374 3 6 0 -0.604092 -0.638663 0.632303 4 6 0 -0.860681 0.788416 0.527388 5 6 0 -2.088690 1.224678 -0.118765 6 6 0 -3.001863 0.336251 -0.583505 7 1 0 0.833930 -2.178409 1.063492 8 1 0 -3.516259 -1.763155 -0.853292 9 1 0 -1.417978 -2.614102 0.186032 10 6 0 0.600295 -1.123135 1.082957 11 6 0 0.110920 1.704444 0.873926 12 1 0 -2.252051 2.299577 -0.203751 13 1 0 -3.929870 0.658488 -1.049630 14 1 0 0.893597 1.501470 1.597289 15 8 0 3.256415 -0.640820 -0.178072 16 8 0 1.441508 1.195483 -0.505602 17 16 0 1.988670 -0.154864 -0.618474 18 1 0 1.231945 -0.586024 1.779601 19 1 0 0.029355 2.752065 0.604496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0244456 0.6904045 0.5921941 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 337.5551803225 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 -0.000006 -0.000059 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.361506870485E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 -0.000004934 0.000013941 -0.000006558 2 6 0.000021784 -0.000020621 0.000006062 3 6 0.000009013 0.000010627 -0.000000249 4 6 -0.000006281 0.000083022 -0.000018604 5 6 0.000014337 0.000015081 -0.000008938 6 6 -0.000007110 -0.000015718 0.000012499 7 1 0.000005026 -0.000025362 -0.000001755 8 1 0.000002624 -0.000006095 0.000001519 9 1 0.000002381 0.000004013 0.000010986 10 6 -0.002480637 0.002592319 0.004863202 11 6 -0.001007593 -0.000537247 0.002019995 12 1 -0.000006158 -0.000010589 0.000007075 13 1 0.000005584 0.000003566 -0.000010147 14 1 -0.000015076 -0.000010290 -0.000021445 15 8 0.000012944 -0.000004226 -0.000002432 16 8 0.001030598 0.000520239 -0.001968942 17 16 0.002411435 -0.002622590 -0.004857024 18 1 -0.000002978 0.000023804 -0.000010718 19 1 0.000015039 -0.000013874 -0.000014528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863202 RMS 0.001209720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005877476 RMS 0.000686241 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 6 7 8 9 10 11 12 13 DE= -2.46D-07 DEPred=-2.49D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.46D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00616 0.01266 0.01409 0.01637 0.01883 Eigenvalues --- 0.02016 0.02102 0.02114 0.02120 0.02185 Eigenvalues --- 0.02375 0.03408 0.03933 0.04884 0.06303 Eigenvalues --- 0.10784 0.11794 0.13697 0.14328 0.15979 Eigenvalues --- 0.16000 0.16002 0.16068 0.16610 0.21421 Eigenvalues --- 0.21984 0.22213 0.22915 0.24583 0.26212 Eigenvalues --- 0.31071 0.31998 0.32578 0.32818 0.33175 Eigenvalues --- 0.34043 0.34842 0.34911 0.34999 0.35015 Eigenvalues --- 0.36446 0.41206 0.43631 0.45523 0.45814 Eigenvalues --- 0.46549 0.52934 0.67312 0.885661000.00000 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 10 9 RFO step: Lambda=-1.32518542D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06681 -0.05235 -0.03314 0.01550 0.00319 Iteration 1 RMS(Cart)= 0.00033995 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56170 0.00001 -0.00001 0.00001 0.00001 2.56170 R2 2.73191 0.00002 0.00001 -0.00004 -0.00003 2.73187 R3 2.05991 0.00001 0.00000 0.00002 0.00002 2.05993 R4 2.75851 0.00002 0.00002 0.00002 0.00004 2.75855 R5 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05791 R6 2.74720 -0.00004 0.00005 0.00001 0.00006 2.74726 R7 2.59681 0.00009 0.00001 0.00007 0.00008 2.59689 R8 2.74878 -0.00001 0.00001 -0.00001 0.00000 2.74879 R9 2.60700 -0.00013 0.00001 -0.00013 -0.00011 2.60689 R10 2.56277 0.00001 -0.00001 0.00003 0.00002 2.56279 R11 2.06086 -0.00001 0.00000 -0.00004 -0.00004 2.06081 R12 2.05477 0.00000 0.00000 0.00002 0.00002 2.05479 R13 2.04280 0.00002 0.00001 0.00006 0.00008 2.04288 R14 4.53534 -0.00588 0.00000 0.00000 0.00000 4.53534 R15 2.04648 0.00002 0.00002 0.00003 0.00004 2.04652 R16 2.05019 0.00003 0.00002 0.00006 0.00008 2.05027 R17 3.74748 -0.00240 0.00000 0.00000 0.00000 3.74748 R18 2.04994 -0.00001 -0.00001 -0.00003 -0.00004 2.04990 R19 2.69727 -0.00001 -0.00001 -0.00001 -0.00001 2.69726 R20 2.76157 0.00002 0.00001 0.00002 0.00003 2.76159 A1 2.10832 0.00001 0.00001 0.00002 0.00003 2.10835 A2 2.12001 -0.00001 0.00000 -0.00006 -0.00006 2.11995 A3 2.05485 0.00000 -0.00001 0.00004 0.00003 2.05488 A4 2.12145 -0.00003 0.00000 -0.00002 -0.00002 2.12143 A5 2.11818 0.00001 0.00000 -0.00004 -0.00004 2.11814 A6 2.04337 0.00002 0.00000 0.00006 0.00007 2.04343 A7 2.05105 0.00000 0.00000 -0.00002 -0.00002 2.05102 A8 2.10274 0.00009 0.00000 0.00001 0.00000 2.10275 A9 2.12286 -0.00009 0.00001 0.00002 0.00003 2.12289 A10 2.06631 0.00004 -0.00001 0.00004 0.00003 2.06634 A11 2.10526 -0.00024 -0.00001 -0.00007 -0.00008 2.10518 A12 2.10251 0.00019 0.00001 0.00005 0.00005 2.10256 A13 2.12258 -0.00004 0.00000 -0.00004 -0.00004 2.12255 A14 2.04507 0.00001 -0.00001 0.00003 0.00002 2.04509 A15 2.11546 0.00002 0.00001 0.00001 0.00002 2.11547 A16 2.09615 0.00001 0.00001 0.00001 0.00002 2.09617 A17 2.06065 0.00000 -0.00001 0.00004 0.00003 2.06068 A18 2.12639 -0.00001 0.00000 -0.00005 -0.00005 2.12633 A19 2.12667 0.00000 0.00002 -0.00004 -0.00001 2.12666 A20 2.14994 -0.00002 -0.00001 -0.00015 -0.00016 2.14978 A21 1.94947 0.00002 0.00002 0.00017 0.00019 1.94966 A22 2.15476 -0.00003 -0.00002 -0.00003 -0.00005 2.15471 A23 1.69854 -0.00034 -0.00003 0.00010 0.00007 1.69861 A24 2.12458 0.00004 0.00001 -0.00012 -0.00011 2.12447 A25 1.50250 0.00002 0.00000 0.00006 0.00006 1.50256 A26 1.98289 0.00000 0.00000 0.00006 0.00006 1.98294 A27 1.69666 0.00027 0.00010 0.00024 0.00034 1.69699 A28 2.14374 -0.00044 0.00000 0.00009 0.00009 2.14383 A29 2.24379 0.00002 0.00003 0.00010 0.00013 2.24391 D1 0.02138 0.00002 -0.00004 0.00012 0.00008 0.02146 D2 3.14145 0.00003 0.00001 0.00014 0.00015 -3.14159 D3 -3.12137 0.00000 0.00001 0.00009 0.00010 -3.12127 D4 -0.00130 0.00001 0.00006 0.00012 0.00017 -0.00112 D5 -0.00405 -0.00001 0.00002 0.00010 0.00012 -0.00392 D6 3.13531 -0.00001 0.00004 0.00023 0.00027 3.13558 D7 3.13865 0.00001 -0.00002 0.00013 0.00011 3.13876 D8 -0.00517 0.00001 0.00000 0.00025 0.00025 -0.00492 D9 -0.01101 0.00000 0.00004 -0.00033 -0.00029 -0.01130 D10 -3.03199 0.00006 0.00004 -0.00043 -0.00039 -3.03238 D11 -3.13197 -0.00001 0.00000 -0.00035 -0.00036 -3.13232 D12 0.13024 0.00004 -0.00001 -0.00045 -0.00046 0.12978 D13 -0.01537 -0.00003 -0.00003 0.00033 0.00030 -0.01507 D14 -3.01301 -0.00001 0.00011 0.00018 0.00028 -3.01273 D15 3.00414 -0.00007 -0.00003 0.00043 0.00040 3.00454 D16 0.00649 -0.00005 0.00011 0.00027 0.00038 0.00687 D17 -0.00968 -0.00003 0.00007 -0.00038 -0.00031 -0.00999 D18 -2.76481 -0.00002 -0.00003 -0.00037 -0.00039 -2.76520 D19 -3.02562 0.00002 0.00007 -0.00047 -0.00041 -3.02602 D20 0.50244 0.00002 -0.00003 -0.00046 -0.00049 0.50195 D21 0.03290 0.00004 0.00002 -0.00013 -0.00011 0.03279 D22 -3.12165 0.00003 0.00006 -0.00009 -0.00003 -3.12168 D23 3.03078 -0.00002 -0.00012 0.00001 -0.00011 3.03068 D24 -0.12377 -0.00003 -0.00008 0.00006 -0.00002 -0.12379 D25 -0.47044 -0.00002 0.00000 -0.00034 -0.00034 -0.47078 D26 1.10276 -0.00023 -0.00003 -0.00020 -0.00023 1.10253 D27 2.90380 -0.00012 0.00007 0.00013 0.00020 2.90400 D28 2.81809 0.00002 0.00014 -0.00050 -0.00036 2.81773 D29 -1.89189 -0.00019 0.00011 -0.00036 -0.00025 -1.89214 D30 -0.09085 -0.00008 0.00021 -0.00003 0.00018 -0.09068 D31 -0.02350 -0.00002 -0.00002 -0.00009 -0.00010 -0.02361 D32 3.12040 -0.00002 -0.00003 -0.00022 -0.00026 3.12015 D33 3.13157 -0.00001 -0.00006 -0.00013 -0.00019 3.13137 D34 -0.00771 -0.00001 -0.00008 -0.00027 -0.00034 -0.00805 D35 -1.01701 0.00004 -0.00010 0.00046 0.00036 -1.01665 D36 1.13421 0.00001 -0.00012 0.00044 0.00032 1.13453 D37 3.11217 0.00001 -0.00013 0.00050 0.00038 3.11254 D38 -1.77116 0.00001 0.00018 -0.00043 -0.00025 -1.77141 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-4.432490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4457 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4538 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3742 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4546 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3796 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3562 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0873 -DE/DX = 0.0 ! ! R13 R(7,10) 1.081 -DE/DX = 0.0 ! ! R14 R(10,17) 2.4 -DE/DX = -0.0059 ! ! R15 R(10,18) 1.083 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0849 -DE/DX = 0.0 ! ! R17 R(11,16) 1.9831 -DE/DX = -0.0024 ! ! R18 R(11,19) 1.0848 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4273 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4614 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7979 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4679 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7342 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5501 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3628 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0763 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5163 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4783 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6311 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3908 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.6224 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.4649 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6152 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1739 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2067 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0664 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.833 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8491 -DE/DX = 0.0 ! ! A20 A(3,10,18) 123.1825 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6963 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.4588 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.3189 -DE/DX = -0.0003 ! ! A24 A(4,11,19) 121.7292 -DE/DX = 0.0 ! ! A25 A(14,11,16) 86.0868 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.611 -DE/DX = 0.0 ! ! A27 A(16,11,19) 97.2113 -DE/DX = 0.0003 ! ! A28 A(11,16,17) 122.8275 -DE/DX = -0.0004 ! ! A29 A(15,17,16) 128.5594 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.2247 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0083 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8413 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0743 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2319 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6402 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8316 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2962 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6309 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.7204 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.4484 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.462 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8805 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.633 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1245 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) 0.3719 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.5546 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.412 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -173.3551 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.7875 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.885 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.8575 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 173.651 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -7.0915 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -26.9543 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 63.1836 -DE/DX = -0.0002 ! ! D27 D(3,4,11,19) 166.3756 -DE/DX = -0.0001 ! ! D28 D(5,4,11,14) 161.4645 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -108.3976 -DE/DX = -0.0002 ! ! D30 D(5,4,11,19) -5.2055 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.3467 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.786 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4255 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4417 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) -58.2706 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 64.9853 -DE/DX = 0.0 ! ! D37 D(19,11,16,17) 178.314 -DE/DX = 0.0 ! ! D38 D(11,16,17,15) -101.4799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064273 -1.010350 0.111036 2 6 0 1.847845 -1.569192 -0.102567 3 6 0 0.678089 -0.755061 -0.418332 4 6 0 0.860137 0.685815 -0.482627 5 6 0 2.182097 1.228707 -0.211461 6 6 0 3.239557 0.423687 0.058521 7 1 0 -0.719710 -2.387961 -0.351675 8 1 0 3.940741 -1.620917 0.328391 9 1 0 1.705398 -2.648198 -0.065343 10 6 0 -0.567716 -1.328611 -0.504126 11 6 0 -0.225059 1.525554 -0.625438 12 1 0 2.291915 2.313162 -0.246335 13 1 0 4.233345 0.824691 0.242607 14 1 0 -1.152565 1.228333 -1.103380 15 8 0 -2.835816 -0.861861 1.370883 16 8 0 -1.120453 1.074442 1.085518 17 16 0 -1.531651 -0.284863 1.430149 18 1 0 -1.390614 -0.880097 -1.046765 19 1 0 -0.144928 2.594568 -0.459476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355591 0.000000 3 C 2.457494 1.459742 0.000000 4 C 2.843876 2.490998 1.453754 0.000000 5 C 2.428089 2.819898 2.498034 1.454594 0.000000 6 C 1.445664 2.436058 2.859712 2.454220 1.356160 7 H 4.053448 2.706432 2.150499 3.458492 4.639012 8 H 1.090060 2.137431 3.457195 3.933050 3.391847 9 H 2.135461 1.089004 2.182642 3.464713 3.908834 10 C 3.697439 2.460501 1.374172 2.469238 3.766563 11 C 4.218164 3.761354 2.461661 1.379567 2.460467 12 H 3.430741 3.910313 3.471025 2.180386 1.090559 13 H 2.179774 3.397121 3.946175 3.453083 2.139398 14 H 4.926280 4.222586 2.784679 2.175001 3.451882 15 O 6.034924 4.960650 3.944645 4.414846 5.661602 16 O 4.775762 4.148631 2.973786 2.555943 3.551449 17 S 4.836208 3.926794 2.919061 3.212721 4.333325 18 H 4.604724 3.442960 2.165662 2.799323 4.231908 19 H 4.860030 4.629842 3.449503 2.157320 2.709637 6 7 8 9 10 6 C 0.000000 7 H 4.873338 0.000000 8 H 2.178278 4.771860 0.000000 9 H 3.435908 2.455780 2.491403 0.000000 10 C 4.228764 1.081003 4.593986 2.664749 0.000000 11 C 3.699389 3.954140 5.306972 4.632555 2.877218 12 H 2.135669 5.584044 4.304174 4.999185 4.637505 13 H 1.087339 5.933553 2.464543 4.306542 5.314555 14 H 4.613915 3.718872 6.009156 4.926759 2.690560 15 O 6.347053 3.126354 6.898164 5.086882 2.979562 16 O 4.526355 3.770193 5.783933 4.813311 2.933794 17 S 5.014762 2.873528 5.739859 4.277889 2.400000 18 H 4.935584 1.790786 5.555466 3.697926 1.082951 19 H 4.054108 5.016731 5.923153 5.573656 3.946147 11 12 13 14 15 11 C 0.000000 12 H 2.664434 0.000000 13 H 4.595876 2.494747 0.000000 14 H 1.084913 3.711580 5.566205 0.000000 15 O 4.062154 6.244181 7.354624 3.650235 0.000000 16 O 1.983079 3.866849 5.425498 2.194536 2.602532 17 S 3.034836 4.917316 5.989703 2.975271 1.427335 18 H 2.706139 4.939495 6.016452 2.122581 2.816729 19 H 1.084784 2.462280 4.774376 1.815639 4.747420 16 17 18 19 16 O 0.000000 17 S 1.461357 0.000000 18 H 2.905140 2.551332 0.000000 19 H 2.376855 3.712790 3.737638 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 -2.755178 -1.083645 -0.469555 2 6 0 -1.613173 -1.546577 0.095374 3 6 0 -0.604092 -0.638663 0.632303 4 6 0 -0.860681 0.788416 0.527388 5 6 0 -2.088690 1.224678 -0.118765 6 6 0 -3.001863 0.336251 -0.583505 7 1 0 0.833930 -2.178409 1.063492 8 1 0 -3.516259 -1.763155 -0.853292 9 1 0 -1.417978 -2.614102 0.186032 10 6 0 0.600295 -1.123135 1.082957 11 6 0 0.110920 1.704444 0.873926 12 1 0 -2.252051 2.299577 -0.203751 13 1 0 -3.929870 0.658488 -1.049630 14 1 0 0.893597 1.501470 1.597289 15 8 0 3.256415 -0.640820 -0.178072 16 8 0 1.441508 1.195483 -0.505602 17 16 0 1.988670 -0.154864 -0.618474 18 1 0 1.231945 -0.586024 1.779601 19 1 0 0.029355 2.752065 0.604496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0244456 0.6904045 0.5921941 ********************************************************************** 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 -- -1.17005 -1.10102 -1.08202 -1.01617 -0.98977 Alpha occ. eigenvalues -- -0.90359 -0.84767 -0.77494 -0.75168 -0.71709 Alpha occ. eigenvalues -- -0.63525 -0.61198 -0.59136 -0.56718 -0.54751 Alpha occ. eigenvalues -- -0.54125 -0.52903 -0.51785 -0.51264 -0.49648 Alpha occ. eigenvalues -- -0.48055 -0.45694 -0.44837 -0.43504 -0.42991 Alpha occ. eigenvalues -- -0.39874 -0.37684 -0.34544 -0.30947 Alpha virt. eigenvalues -- -0.03477 -0.01841 0.02009 0.03114 0.04178 Alpha virt. eigenvalues -- 0.08888 0.09958 0.14149 0.14272 0.16004 Alpha virt. eigenvalues -- 0.16842 0.18073 0.18629 0.19131 0.20413 Alpha virt. eigenvalues -- 0.20627 0.20874 0.21164 0.21466 0.22178 Alpha virt. eigenvalues -- 0.22374 0.22513 0.23784 0.27251 0.28218 Alpha virt. eigenvalues -- 0.28775 0.29372 0.32450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169396 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.061817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228018 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 0.824944 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859825 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839991 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.552118 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.057751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858836 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 0.845999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856483 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.625065 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.627189 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808765 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823970 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 0.853608 Mulliken charges: 1 1 C -0.053947 2 C -0.262121 3 C 0.209844 4 C -0.169396 5 C -0.061817 6 C -0.228018 7 H 0.175056 8 H 0.140175 9 H 0.160009 10 C -0.552118 11 C -0.057751 12 H 0.141164 13 H 0.154001 14 H 0.143517 15 O -0.625065 16 O -0.627189 17 S 1.191235 18 H 0.176030 19 H 0.146392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086228 2 C -0.102112 3 C 0.209844 4 C -0.169396 5 C 0.079347 6 C -0.074017 10 C -0.201032 11 C 0.232157 15 O -0.625065 16 O -0.627189 17 S 1.191235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4589 Y= 0.7489 Z= -0.5412 Tot= 2.6268 N-N= 3.375551803225D+02 E-N=-6.036328071238D+02 KE=-3.431310742196D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,3.0642728342,-1.0103499733,0.1110361 718|C,1.8478450452,-1.5691924777,-0.1025666983|C,0.6780890264,-0.75506 14483,-0.4183315492|C,0.8601365916,0.6858151224,-0.482627473|C,2.18209 70357,1.2287071786,-0.2114611632|C,3.2395570197,0.4236868185,0.0585210 095|H,-0.7197100785,-2.3879612773,-0.3516746598|H,3.9407405438,-1.6209 170416,0.3283909921|H,1.7053977568,-2.6481975164,-0.065343378|C,-0.567 7156861,-1.3286106204,-0.5041261303|C,-0.2250592314,1.5255538102,-0.62 54380186|H,2.2919151115,2.3131624287,-0.2463352254|H,4.2333447602,0.82 4690805,0.2426068703|H,-1.1525654508,1.2283325703,-1.1033797227|O,-2.8 358157772,-0.8618612266,1.3708828411|O,-1.1204530846,1.0744420861,1.08 55180997|S,-1.531651369,-0.2848632882,1.4301487944|H,-1.3906135835,-0. 8800971866,-1.0467648465|H,-0.144928434,2.5945681267,-0.459476374||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0036151|RMSD=6.924e-009|RMSF=1.2 10e-003|Dipole=0.9684693,0.354185,-0.0680999|PG=C01 [X(C8H8O2S1)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:08:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0642728342,-1.0103499733,0.1110361718 C,0,1.8478450452,-1.5691924777,-0.1025666983 C,0,0.6780890264,-0.7550614483,-0.4183315492 C,0,0.8601365916,0.6858151224,-0.482627473 C,0,2.1820970357,1.2287071786,-0.2114611632 C,0,3.2395570197,0.4236868185,0.0585210095 H,0,-0.7197100785,-2.3879612773,-0.3516746598 H,0,3.9407405438,-1.6209170416,0.3283909921 H,0,1.7053977568,-2.6481975164,-0.065343378 C,0,-0.5677156861,-1.3286106204,-0.5041261303 C,0,-0.2250592314,1.5255538102,-0.6254380186 H,0,2.2919151115,2.3131624287,-0.2463352254 H,0,4.2333447602,0.824690805,0.2426068703 H,0,-1.1525654508,1.2283325703,-1.1033797227 O,0,-2.8358157772,-0.8618612266,1.3708828411 O,0,-1.1204530846,1.0744420861,1.0855180997 S,0,-1.531651369,-0.2848632882,1.4301487944 H,0,-1.3906135835,-0.8800971866,-1.0467648465 H,0,-0.144928434,2.5945681267,-0.459476374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4457 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4538 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3742 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4546 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3796 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3562 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(10,18) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.9831 frozen, calculate D2E/DX2 analyt! ! R18 R(11,19) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4273 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4614 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7979 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4679 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7342 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5501 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3628 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0763 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5163 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4783 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3908 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6224 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4649 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6152 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1739 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2067 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0664 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.833 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8491 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.1825 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6963 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4588 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.3189 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.7292 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 86.0868 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.611 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 97.2113 calculate D2E/DX2 analytically ! ! A28 A(11,16,17) 122.8275 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.5594 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2247 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9917 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8413 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0743 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2319 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6402 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8316 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2962 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6309 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7204 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4484 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.462 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8805 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.633 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1245 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.3719 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.5546 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.412 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.3551 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.7875 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.885 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8575 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.651 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -7.0915 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -26.9543 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.1836 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.3756 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.4645 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.3976 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.2055 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3467 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.786 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4255 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4417 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) -58.2706 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 64.9853 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,17) 178.314 calculate D2E/DX2 analytically ! ! D38 D(11,16,17,15) -101.4799 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 3.064273 -1.010350 0.111036 2 6 0 1.847845 -1.569192 -0.102567 3 6 0 0.678089 -0.755061 -0.418332 4 6 0 0.860137 0.685815 -0.482627 5 6 0 2.182097 1.228707 -0.211461 6 6 0 3.239557 0.423687 0.058521 7 1 0 -0.719710 -2.387961 -0.351675 8 1 0 3.940741 -1.620917 0.328391 9 1 0 1.705398 -2.648198 -0.065343 10 6 0 -0.567716 -1.328611 -0.504126 11 6 0 -0.225059 1.525554 -0.625438 12 1 0 2.291915 2.313162 -0.246335 13 1 0 4.233345 0.824691 0.242607 14 1 0 -1.152565 1.228333 -1.103380 15 8 0 -2.835816 -0.861861 1.370883 16 8 0 -1.120453 1.074442 1.085518 17 16 0 -1.531651 -0.284863 1.430149 18 1 0 -1.390614 -0.880097 -1.046765 19 1 0 -0.144928 2.594568 -0.459476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355591 0.000000 3 C 2.457494 1.459742 0.000000 4 C 2.843876 2.490998 1.453754 0.000000 5 C 2.428089 2.819898 2.498034 1.454594 0.000000 6 C 1.445664 2.436058 2.859712 2.454220 1.356160 7 H 4.053448 2.706432 2.150499 3.458492 4.639012 8 H 1.090060 2.137431 3.457195 3.933050 3.391847 9 H 2.135461 1.089004 2.182642 3.464713 3.908834 10 C 3.697439 2.460501 1.374172 2.469238 3.766563 11 C 4.218164 3.761354 2.461661 1.379567 2.460467 12 H 3.430741 3.910313 3.471025 2.180386 1.090559 13 H 2.179774 3.397121 3.946175 3.453083 2.139398 14 H 4.926280 4.222586 2.784679 2.175001 3.451882 15 O 6.034924 4.960650 3.944645 4.414846 5.661602 16 O 4.775762 4.148631 2.973786 2.555943 3.551449 17 S 4.836208 3.926794 2.919061 3.212721 4.333325 18 H 4.604724 3.442960 2.165662 2.799323 4.231908 19 H 4.860030 4.629842 3.449503 2.157320 2.709637 6 7 8 9 10 6 C 0.000000 7 H 4.873338 0.000000 8 H 2.178278 4.771860 0.000000 9 H 3.435908 2.455780 2.491403 0.000000 10 C 4.228764 1.081003 4.593986 2.664749 0.000000 11 C 3.699389 3.954140 5.306972 4.632555 2.877218 12 H 2.135669 5.584044 4.304174 4.999185 4.637505 13 H 1.087339 5.933553 2.464543 4.306542 5.314555 14 H 4.613915 3.718872 6.009156 4.926759 2.690560 15 O 6.347053 3.126354 6.898164 5.086882 2.979562 16 O 4.526355 3.770193 5.783933 4.813311 2.933794 17 S 5.014762 2.873528 5.739859 4.277889 2.400000 18 H 4.935584 1.790786 5.555466 3.697926 1.082951 19 H 4.054108 5.016731 5.923153 5.573656 3.946147 11 12 13 14 15 11 C 0.000000 12 H 2.664434 0.000000 13 H 4.595876 2.494747 0.000000 14 H 1.084913 3.711580 5.566205 0.000000 15 O 4.062154 6.244181 7.354624 3.650235 0.000000 16 O 1.983079 3.866849 5.425498 2.194536 2.602532 17 S 3.034836 4.917316 5.989703 2.975271 1.427335 18 H 2.706139 4.939495 6.016452 2.122581 2.816729 19 H 1.084784 2.462280 4.774376 1.815639 4.747420 16 17 18 19 16 O 0.000000 17 S 1.461357 0.000000 18 H 2.905140 2.551332 0.000000 19 H 2.376855 3.712790 3.737638 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 -2.755178 -1.083645 -0.469555 2 6 0 -1.613173 -1.546577 0.095374 3 6 0 -0.604092 -0.638663 0.632303 4 6 0 -0.860681 0.788416 0.527388 5 6 0 -2.088690 1.224678 -0.118765 6 6 0 -3.001863 0.336251 -0.583505 7 1 0 0.833930 -2.178409 1.063492 8 1 0 -3.516259 -1.763155 -0.853292 9 1 0 -1.417978 -2.614102 0.186032 10 6 0 0.600295 -1.123135 1.082957 11 6 0 0.110920 1.704444 0.873926 12 1 0 -2.252051 2.299577 -0.203751 13 1 0 -3.929870 0.658488 -1.049630 14 1 0 0.893597 1.501470 1.597289 15 8 0 3.256415 -0.640820 -0.178072 16 8 0 1.441508 1.195483 -0.505602 17 16 0 1.988670 -0.154864 -0.618474 18 1 0 1.231945 -0.586024 1.779601 19 1 0 0.029355 2.752065 0.604496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0244456 0.6904045 0.5921941 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 337.5551803225 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise transition to min\optimisisation of ts to minimum.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=1902639. 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) = -0.361506870661E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-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=3.30D-01 Max=5.48D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.09D-02 Max=6.88D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.83D-02 Max=2.92D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.72D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.66D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.58D-04 Max=4.20D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.32D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.32D-05 Max=3.34D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.01D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.55D-06 Max=2.50D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=6.16D-07 Max=5.95D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.22D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.36D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.53D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.70 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 -- -1.17005 -1.10102 -1.08202 -1.01617 -0.98977 Alpha occ. eigenvalues -- -0.90359 -0.84767 -0.77494 -0.75168 -0.71709 Alpha occ. eigenvalues -- -0.63525 -0.61198 -0.59136 -0.56718 -0.54751 Alpha occ. eigenvalues -- -0.54125 -0.52903 -0.51785 -0.51264 -0.49648 Alpha occ. eigenvalues -- -0.48055 -0.45694 -0.44837 -0.43504 -0.42991 Alpha occ. eigenvalues -- -0.39874 -0.37684 -0.34544 -0.30947 Alpha virt. eigenvalues -- -0.03477 -0.01841 0.02009 0.03114 0.04178 Alpha virt. eigenvalues -- 0.08888 0.09958 0.14149 0.14272 0.16004 Alpha virt. eigenvalues -- 0.16842 0.18073 0.18629 0.19131 0.20413 Alpha virt. eigenvalues -- 0.20627 0.20874 0.21164 0.21466 0.22178 Alpha virt. eigenvalues -- 0.22374 0.22513 0.23784 0.27251 0.28218 Alpha virt. eigenvalues -- 0.28775 0.29372 0.32450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169396 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.061817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228018 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 0.824944 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859825 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839991 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.552118 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.057751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858836 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 0.845999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856483 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.625065 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.627189 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808765 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823970 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 0.853608 Mulliken charges: 1 1 C -0.053947 2 C -0.262121 3 C 0.209844 4 C -0.169396 5 C -0.061817 6 C -0.228018 7 H 0.175056 8 H 0.140175 9 H 0.160009 10 C -0.552118 11 C -0.057751 12 H 0.141164 13 H 0.154001 14 H 0.143517 15 O -0.625065 16 O -0.627189 17 S 1.191235 18 H 0.176030 19 H 0.146392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086228 2 C -0.102112 3 C 0.209844 4 C -0.169396 5 C 0.079347 6 C -0.074017 10 C -0.201032 11 C 0.232157 15 O -0.625065 16 O -0.627189 17 S 1.191235 APT charges: 1 1 C 0.125672 2 C -0.410238 3 C 0.506635 4 C -0.488077 5 C 0.068918 6 C -0.464190 7 H 0.220830 8 H 0.171232 9 H 0.184268 10 C -0.879237 11 C 0.118417 12 H 0.157909 13 H 0.202091 14 H 0.122264 15 O -0.840936 16 O -0.554259 17 S 1.401006 18 H 0.179832 19 H 0.177859 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.296903 2 C -0.225970 3 C 0.506635 4 C -0.488077 5 C 0.226827 6 C -0.262099 10 C -0.478575 11 C 0.418540 15 O -0.840936 16 O -0.554259 17 S 1.401006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4589 Y= 0.7489 Z= -0.5412 Tot= 2.6268 N-N= 3.375551803225D+02 E-N=-6.036328071139D+02 KE=-3.431310742652D+01 Exact polarizability: 164.649 -9.111 116.033 14.888 -1.118 48.431 Approx polarizability: 131.681 -15.582 107.090 16.350 -1.775 39.107 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 --- -450.4869 -0.0893 -0.0246 -0.0089 5.4157 17.3606 Low frequencies --- 26.7857 70.0781 101.0433 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 76.5790529 33.6673891 41.4703926 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 -- -450.4869 70.0065 100.8475 Red. masses -- 8.3016 7.6566 5.0707 Frc consts -- 0.9926 0.0221 0.0304 IR Inten -- 32.4557 3.0534 1.6654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.12 0.05 0.05 -0.21 -0.01 0.20 2 6 0.02 0.02 0.03 -0.05 0.01 -0.13 -0.19 -0.04 0.15 3 6 -0.02 0.04 -0.06 -0.01 -0.03 -0.12 -0.06 -0.06 -0.06 4 6 0.00 -0.07 -0.07 0.00 -0.02 -0.04 0.00 -0.05 -0.11 5 6 0.05 -0.01 0.03 -0.09 0.03 0.15 0.05 -0.03 -0.18 6 6 0.00 -0.02 0.02 -0.16 0.06 0.22 -0.06 0.00 -0.02 7 1 0.16 0.09 -0.25 -0.04 -0.07 -0.20 -0.07 -0.09 -0.16 8 1 0.01 0.00 0.02 -0.16 0.08 0.07 -0.32 0.01 0.40 9 1 0.01 0.02 0.02 -0.02 0.01 -0.27 -0.28 -0.04 0.28 10 6 0.22 0.10 -0.26 -0.02 -0.07 -0.15 -0.04 -0.09 -0.13 11 6 0.35 -0.10 -0.33 0.04 -0.04 -0.11 -0.02 -0.07 0.00 12 1 0.04 -0.01 0.03 -0.10 0.03 0.25 0.16 -0.02 -0.36 13 1 0.01 0.02 0.04 -0.23 0.09 0.38 -0.03 0.02 -0.05 14 1 -0.07 -0.01 0.16 0.11 -0.06 -0.20 -0.11 -0.10 0.09 15 8 -0.01 0.04 0.02 0.12 0.22 0.35 0.08 0.01 -0.03 16 8 -0.25 0.08 0.26 -0.04 -0.10 -0.24 0.12 0.08 0.14 17 16 -0.11 -0.05 0.11 0.13 -0.06 0.00 0.11 0.09 -0.01 18 1 -0.08 -0.05 0.12 -0.03 -0.12 -0.10 0.01 -0.11 -0.16 19 1 0.32 -0.11 -0.41 0.03 -0.04 -0.09 0.01 -0.06 0.02 4 5 6 A A A Frequencies -- 113.8443 159.6272 214.2456 Red. masses -- 5.7515 12.1912 5.3807 Frc consts -- 0.0439 0.1830 0.1455 IR Inten -- 3.8191 6.3291 56.1120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 0.05 -0.05 0.09 -0.02 0.01 -0.05 2 6 -0.10 -0.02 0.15 0.07 -0.05 0.05 -0.01 -0.05 -0.10 3 6 -0.02 -0.08 0.11 0.10 -0.03 -0.05 -0.04 -0.09 0.05 4 6 0.06 -0.06 0.09 0.10 -0.02 -0.01 0.09 -0.08 -0.09 5 6 0.18 0.02 -0.07 0.11 -0.04 -0.03 0.06 -0.03 0.02 6 6 0.17 0.07 -0.18 0.09 -0.05 0.02 -0.03 0.02 0.11 7 1 -0.08 -0.15 0.02 0.16 -0.03 -0.24 -0.19 -0.13 0.43 8 1 -0.03 0.10 -0.02 0.00 -0.05 0.18 0.00 0.05 -0.15 9 1 -0.24 -0.03 0.29 0.06 -0.05 0.09 0.00 -0.06 -0.23 10 6 -0.03 -0.14 0.05 0.13 -0.03 -0.16 -0.18 -0.13 0.33 11 6 0.10 -0.11 0.11 0.06 -0.01 0.06 0.18 -0.10 -0.23 12 1 0.28 0.03 -0.14 0.13 -0.04 -0.09 0.09 -0.02 0.06 13 1 0.29 0.13 -0.36 0.10 -0.05 0.00 -0.09 0.06 0.28 14 1 0.11 -0.16 0.08 0.10 -0.05 0.00 0.10 -0.04 -0.11 15 8 0.01 0.27 0.05 -0.46 -0.23 0.46 -0.06 -0.02 -0.04 16 8 -0.20 -0.05 -0.12 0.10 0.21 -0.10 0.02 0.13 -0.04 17 16 -0.06 -0.01 -0.06 -0.11 0.13 -0.17 0.00 0.13 0.02 18 1 0.06 -0.17 -0.01 0.19 -0.08 -0.17 -0.15 -0.05 0.22 19 1 0.12 -0.09 0.17 0.01 0.01 0.16 0.18 -0.11 -0.28 7 8 9 A A A Frequencies -- 243.9514 295.5403 303.1061 Red. masses -- 3.9237 10.3611 9.8112 Frc consts -- 0.1376 0.5332 0.5311 IR Inten -- 16.8491 41.6122 87.8962 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.02 -0.06 0.00 -0.02 -0.05 2 6 -0.12 0.00 0.18 0.01 0.01 0.00 -0.07 -0.03 0.07 3 6 -0.09 0.00 0.13 -0.05 0.04 0.05 -0.01 -0.04 0.00 4 6 -0.08 -0.01 0.11 -0.03 0.04 -0.06 0.06 -0.02 0.01 5 6 -0.12 -0.01 0.19 -0.06 0.01 0.00 -0.01 -0.04 0.10 6 6 0.03 -0.01 -0.12 -0.06 -0.03 0.04 0.03 -0.02 -0.03 7 1 -0.01 0.00 -0.15 -0.09 0.11 0.42 -0.06 -0.16 -0.30 8 1 0.14 -0.01 -0.34 0.10 -0.04 -0.18 0.01 -0.01 -0.10 9 1 -0.22 0.00 0.38 0.05 0.01 -0.01 -0.14 -0.03 0.19 10 6 -0.01 0.00 -0.06 -0.07 0.10 0.15 0.01 -0.14 -0.14 11 6 0.03 -0.01 -0.14 0.06 -0.05 -0.02 -0.02 0.06 -0.08 12 1 -0.25 -0.01 0.43 -0.12 0.00 0.04 -0.08 -0.04 0.23 13 1 0.09 0.00 -0.24 -0.12 -0.06 0.15 0.06 0.01 -0.06 14 1 0.05 0.06 -0.13 -0.09 -0.13 0.14 0.15 0.17 -0.24 15 8 0.02 -0.09 0.03 0.00 0.27 0.13 0.01 0.22 -0.08 16 8 0.03 0.02 -0.01 0.25 -0.03 0.39 0.46 0.22 -0.15 17 16 0.10 0.05 -0.05 -0.05 -0.16 -0.31 -0.23 -0.11 0.17 18 1 0.06 -0.03 -0.11 -0.01 0.29 -0.05 0.01 -0.31 0.01 19 1 0.04 -0.04 -0.27 0.23 -0.06 -0.09 -0.12 0.04 -0.14 10 11 12 A A A Frequencies -- 353.0346 421.3465 440.9845 Red. masses -- 2.7665 2.6855 2.5346 Frc consts -- 0.2031 0.2809 0.2904 IR Inten -- 18.7263 5.4505 5.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.06 -0.10 -0.05 -0.08 -0.05 0.16 2 6 -0.04 -0.04 0.00 0.04 0.04 0.06 0.07 0.02 -0.13 3 6 -0.05 -0.02 -0.04 -0.05 0.15 0.02 -0.01 0.06 -0.04 4 6 -0.05 -0.02 -0.02 0.01 0.16 -0.05 -0.05 0.06 0.12 5 6 -0.04 0.01 0.01 -0.05 0.01 -0.07 -0.06 -0.01 0.08 6 6 -0.02 0.00 -0.03 -0.03 -0.10 0.06 0.08 -0.04 -0.14 7 1 0.23 0.27 0.21 -0.36 -0.13 -0.22 -0.12 -0.03 -0.07 8 1 -0.05 0.00 -0.01 0.17 -0.15 -0.16 -0.25 -0.07 0.52 9 1 -0.06 -0.03 0.04 0.14 0.06 0.14 0.19 0.03 -0.23 10 6 0.03 0.23 0.02 -0.12 -0.08 -0.06 -0.08 -0.02 0.03 11 6 0.09 -0.21 0.10 0.14 -0.02 0.08 0.08 -0.01 -0.04 12 1 -0.05 0.01 0.05 -0.15 -0.01 -0.14 -0.12 -0.02 0.09 13 1 0.00 0.00 -0.06 -0.11 -0.17 0.19 0.25 -0.05 -0.50 14 1 0.07 -0.49 0.05 0.06 -0.31 0.10 0.11 -0.04 -0.07 15 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 16 8 0.06 0.05 -0.11 -0.01 0.00 -0.03 0.02 0.01 0.01 17 16 0.00 0.00 0.03 0.00 0.01 0.02 0.01 0.00 -0.01 18 1 -0.14 0.45 0.03 0.04 -0.33 -0.04 -0.10 -0.11 0.11 19 1 0.25 -0.14 0.33 0.36 0.03 0.26 0.14 -0.01 -0.05 13 14 15 A A A Frequencies -- 452.7936 493.0898 559.5213 Red. masses -- 2.9160 4.8382 6.7437 Frc consts -- 0.3522 0.6931 1.2439 IR Inten -- 10.3677 0.2657 1.5101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.11 0.16 0.08 -0.25 -0.03 -0.14 2 6 0.02 0.01 -0.08 0.14 0.14 0.05 -0.11 0.33 -0.04 3 6 -0.12 -0.01 0.22 0.16 0.01 0.11 0.15 0.04 0.04 4 6 -0.10 -0.01 0.22 -0.16 -0.07 -0.08 0.16 0.01 0.06 5 6 0.07 -0.02 -0.13 -0.17 0.06 -0.07 0.02 -0.35 0.01 6 6 -0.05 0.00 0.07 -0.17 0.09 -0.11 -0.24 -0.07 -0.12 7 1 0.11 0.07 -0.28 -0.02 -0.19 -0.08 0.13 -0.01 0.12 8 1 0.07 0.00 -0.18 0.18 0.02 0.16 -0.10 -0.22 -0.06 9 1 0.20 0.01 -0.44 0.06 0.12 -0.03 -0.13 0.31 0.02 10 6 0.02 0.05 -0.06 0.14 -0.15 0.08 0.14 -0.01 0.09 11 6 0.01 -0.03 -0.02 -0.08 -0.20 -0.05 0.12 0.09 0.10 12 1 0.29 -0.02 -0.53 -0.08 0.08 -0.01 0.00 -0.33 0.04 13 1 -0.04 0.02 0.06 -0.18 -0.06 -0.17 -0.17 0.17 -0.05 14 1 -0.01 0.06 0.02 -0.15 -0.41 -0.02 0.14 0.10 0.08 15 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.05 0.03 -0.04 0.03 0.03 -0.02 -0.01 0.01 -0.01 17 16 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.01 -0.03 0.01 0.27 -0.37 0.12 0.14 -0.01 0.10 19 1 0.08 -0.08 -0.26 0.10 -0.17 0.05 0.06 0.09 0.14 16 17 18 A A A Frequencies -- 710.4131 723.8376 757.5365 Red. masses -- 2.2774 1.2235 1.0900 Frc consts -- 0.6772 0.3777 0.3686 IR Inten -- 2.3364 25.0944 9.1205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.01 -0.01 0.02 3 6 -0.09 -0.02 0.21 0.04 0.01 -0.06 -0.01 0.00 0.02 4 6 0.10 -0.01 -0.19 -0.04 0.01 0.08 0.02 0.00 -0.03 5 6 -0.01 -0.01 0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 6 6 0.03 0.00 -0.05 -0.02 0.00 0.02 -0.01 0.00 0.01 7 1 -0.13 -0.03 0.20 -0.27 -0.10 0.59 0.12 0.04 -0.26 8 1 0.00 0.01 -0.05 0.09 -0.01 -0.16 0.06 0.01 -0.13 9 1 0.25 -0.01 -0.56 0.04 0.00 -0.06 0.04 -0.01 -0.09 10 6 0.02 0.01 -0.07 0.00 -0.03 -0.04 0.00 0.01 0.02 11 6 -0.01 0.02 0.02 0.02 -0.01 -0.04 0.01 0.01 -0.05 12 1 -0.14 0.00 0.30 0.12 0.00 -0.27 0.07 0.00 -0.14 13 1 0.09 0.02 -0.17 0.06 -0.01 -0.15 0.06 0.00 -0.14 14 1 -0.06 -0.05 0.06 0.17 -0.03 -0.20 0.35 -0.10 -0.43 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 17 16 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 18 1 0.32 0.10 -0.40 0.27 0.19 -0.43 -0.14 -0.09 0.22 19 1 0.00 0.05 0.14 -0.11 0.03 0.14 -0.36 0.13 0.55 19 20 21 A A A Frequencies -- 814.1348 823.4466 844.4129 Red. masses -- 1.2874 5.3709 3.1570 Frc consts -- 0.5027 2.1457 1.3263 IR Inten -- 38.9154 4.1172 79.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.22 -0.21 -0.13 0.02 0.02 0.00 2 6 -0.03 0.01 0.05 -0.09 0.19 -0.06 0.04 0.08 0.02 3 6 0.03 0.00 -0.06 0.10 0.04 0.06 -0.06 0.08 -0.01 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.03 -0.03 -0.10 -0.01 5 6 -0.02 0.02 0.06 0.03 0.22 0.00 0.07 -0.06 0.02 6 6 0.00 -0.01 0.06 0.29 -0.10 0.13 0.04 -0.02 0.00 7 1 0.05 0.00 -0.06 0.00 -0.06 0.02 -0.51 -0.07 0.22 8 1 0.21 0.00 -0.46 -0.33 -0.11 -0.02 0.02 -0.03 0.12 9 1 0.12 0.02 -0.22 0.01 0.21 0.11 0.10 0.09 0.02 10 6 0.01 -0.01 0.03 0.14 -0.02 0.06 -0.06 0.05 -0.02 11 6 -0.02 0.01 0.03 -0.11 -0.09 -0.08 -0.06 -0.05 0.01 12 1 0.13 0.01 -0.26 -0.12 0.18 -0.02 0.07 -0.05 0.15 13 1 0.29 0.01 -0.51 0.21 0.01 0.28 -0.01 0.06 0.17 14 1 -0.23 0.01 0.25 -0.08 -0.26 -0.16 -0.18 0.15 0.18 15 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.14 -0.07 0.04 16 8 0.00 0.03 -0.02 0.01 -0.01 0.01 -0.07 0.23 -0.04 17 16 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.08 -0.05 18 1 -0.13 -0.06 0.19 0.33 -0.18 0.01 -0.10 -0.19 0.18 19 1 0.14 -0.03 -0.17 -0.08 -0.05 0.09 -0.49 -0.02 0.19 22 23 24 A A A Frequencies -- 880.6684 896.8651 945.1949 Red. masses -- 4.2658 1.5002 1.5316 Frc consts -- 1.9493 0.7110 0.8062 IR Inten -- 27.7484 4.3373 6.6286 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.04 0.03 0.00 -0.06 0.04 0.02 -0.01 2 6 0.07 0.18 0.03 0.05 -0.02 -0.11 0.03 0.09 0.03 3 6 -0.04 0.11 -0.05 -0.03 0.00 0.08 -0.03 -0.02 0.02 4 6 0.02 -0.13 -0.05 0.03 0.00 -0.06 -0.01 0.01 -0.01 5 6 0.12 -0.15 0.07 -0.03 -0.01 0.08 0.03 -0.04 0.05 6 6 0.04 -0.01 0.05 -0.04 0.00 0.07 0.04 -0.02 0.00 7 1 -0.34 0.08 -0.28 -0.09 0.00 -0.04 0.41 0.03 0.18 8 1 0.20 -0.09 -0.02 -0.17 0.02 0.31 0.01 -0.06 0.18 9 1 0.17 0.20 0.14 -0.30 -0.03 0.55 0.08 0.09 -0.03 10 6 -0.15 0.13 -0.06 0.01 0.02 0.00 -0.05 -0.11 -0.06 11 6 -0.09 -0.17 -0.03 -0.01 0.02 0.00 -0.06 0.05 -0.06 12 1 0.26 -0.12 0.11 0.23 -0.01 -0.40 0.11 -0.04 -0.13 13 1 0.18 0.15 -0.11 0.18 0.03 -0.35 0.00 0.03 0.11 14 1 0.03 0.02 -0.13 -0.08 -0.06 0.06 -0.20 -0.38 0.02 15 8 -0.11 0.06 -0.03 0.01 -0.01 0.00 0.01 0.00 0.00 16 8 0.07 -0.18 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 17 16 0.01 0.06 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.11 0.16 -0.05 -0.09 -0.43 0.41 -0.05 19 1 -0.26 -0.24 -0.28 0.05 0.03 0.05 0.26 0.11 0.19 25 26 27 A A A Frequencies -- 956.5000 962.5809 985.1557 Red. masses -- 1.5391 1.5179 1.6778 Frc consts -- 0.8296 0.8286 0.9594 IR Inten -- 2.9869 1.2846 3.4071 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 0.04 0.08 -0.04 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 -0.01 -0.01 -0.04 0.01 0.04 -0.01 0.00 0.02 5 6 -0.02 0.07 -0.08 0.09 -0.05 -0.09 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.06 -0.02 0.00 0.06 -0.06 0.00 0.11 7 1 0.32 0.03 0.12 -0.05 0.00 -0.03 -0.07 -0.01 0.04 8 1 0.10 -0.11 -0.03 0.15 0.05 -0.35 -0.30 0.02 0.57 9 1 -0.04 0.08 0.25 -0.19 -0.03 0.29 0.18 -0.01 -0.38 10 6 -0.03 -0.08 -0.04 0.00 0.01 0.01 0.01 0.01 0.00 11 6 0.05 -0.06 0.06 -0.04 0.05 -0.06 -0.01 0.01 -0.01 12 1 -0.23 0.05 0.21 -0.22 -0.04 0.54 -0.13 -0.01 0.27 13 1 0.11 -0.14 -0.31 0.17 0.09 -0.25 0.22 0.02 -0.43 14 1 0.22 0.40 -0.03 -0.11 -0.34 -0.05 -0.01 -0.05 -0.02 15 8 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.01 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 -0.25 0.30 -0.08 0.09 -0.03 -0.05 -0.02 -0.07 0.08 19 1 -0.32 -0.12 -0.18 0.23 0.10 0.18 0.04 0.01 0.02 28 29 30 A A A Frequencies -- 1029.0972 1069.4441 1108.3505 Red. masses -- 1.3702 1.2965 1.7787 Frc consts -- 0.8549 0.8737 1.2874 IR Inten -- 118.5002 26.5907 3.8973 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 0.05 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 -0.01 0.05 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 0.00 -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 -0.32 -0.10 0.55 0.07 0.01 -0.07 -0.05 0.00 -0.04 8 1 0.00 0.02 -0.04 0.00 -0.01 0.00 -0.06 0.28 -0.03 9 1 -0.08 -0.02 0.09 0.01 0.00 0.01 -0.54 -0.05 -0.28 10 6 0.08 0.01 -0.09 -0.01 -0.01 0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.01 0.08 0.00 -0.08 0.01 -0.01 0.01 12 1 -0.03 0.01 0.01 -0.03 0.01 0.02 -0.50 -0.16 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.03 -0.33 0.01 14 1 -0.02 0.01 0.03 -0.47 0.17 0.56 0.03 0.05 0.00 15 8 -0.06 0.02 -0.02 -0.06 0.03 -0.02 -0.01 0.00 0.00 16 8 0.03 -0.05 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 17 16 0.02 0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.44 -0.21 0.55 0.07 0.04 -0.10 0.06 -0.03 -0.02 19 1 -0.01 0.03 0.05 -0.38 0.10 0.48 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.5030 1173.1993 1194.4814 Red. masses -- 1.4545 6.5520 1.0596 Frc consts -- 1.1681 5.3134 0.8908 IR Inten -- 29.3183 264.0187 2.3239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.03 0.00 -0.02 0.01 -0.01 3 6 0.02 0.08 0.02 0.02 0.05 0.02 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 -0.01 0.05 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.05 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.00 0.06 0.09 0.00 0.20 0.02 0.00 0.00 8 1 -0.33 0.47 -0.16 -0.24 0.35 -0.12 -0.35 0.49 -0.17 9 1 0.29 0.01 0.15 0.18 0.01 0.10 0.24 0.07 0.12 10 6 0.01 -0.05 0.00 0.01 -0.02 -0.03 -0.01 0.00 0.00 11 6 0.00 -0.04 0.02 0.04 -0.06 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.12 -0.15 -0.24 -0.09 -0.13 0.27 0.04 0.14 13 1 0.15 0.53 0.08 0.08 0.29 0.04 -0.17 -0.63 -0.09 14 1 0.04 0.04 -0.03 -0.22 0.11 0.25 -0.01 -0.04 -0.01 15 8 -0.05 0.02 -0.02 0.35 -0.14 0.12 0.00 0.00 0.00 16 8 -0.01 0.03 0.00 0.08 -0.20 -0.02 0.00 0.00 0.00 17 16 0.03 -0.02 0.01 -0.21 0.17 -0.05 0.00 0.00 0.00 18 1 -0.03 0.06 -0.02 -0.10 -0.06 0.14 -0.03 0.03 -0.01 19 1 -0.15 -0.07 -0.10 -0.25 -0.02 0.15 0.03 0.00 0.00 34 35 36 A A A Frequencies -- 1272.4641 1303.8697 1320.2524 Red. masses -- 1.3167 1.1478 1.2016 Frc consts -- 1.2561 1.1497 1.2341 IR Inten -- 1.0059 27.4863 25.6194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.04 0.00 0.01 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.05 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.05 -0.02 4 6 0.05 -0.07 0.03 -0.03 0.05 -0.02 -0.05 -0.03 -0.02 5 6 0.01 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 0.00 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.04 0.01 0.00 0.57 0.13 0.37 0.11 0.03 0.08 8 1 0.06 -0.06 0.03 0.12 -0.15 0.06 -0.07 0.13 -0.03 9 1 0.61 0.17 0.31 0.05 0.01 0.03 0.08 0.05 0.04 10 6 -0.01 0.03 0.01 -0.03 0.00 -0.01 -0.02 0.01 0.00 11 6 0.00 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 12 1 -0.56 -0.08 -0.29 0.13 0.00 0.06 0.22 0.04 0.11 13 1 -0.04 -0.09 -0.02 -0.03 -0.15 -0.02 0.08 0.20 0.04 14 1 -0.01 -0.07 -0.01 -0.02 -0.11 -0.01 0.14 0.60 0.00 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 0.11 -0.14 0.01 0.31 -0.51 0.08 0.11 -0.17 0.01 19 1 0.10 0.04 0.03 -0.16 -0.04 -0.10 0.52 0.12 0.34 37 38 39 A A A Frequencies -- 1361.9907 1381.4537 1453.2556 Red. masses -- 1.9787 1.9984 6.4173 Frc consts -- 2.1626 2.2470 7.9853 IR Inten -- 7.6879 20.2057 9.9010 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 0.02 0.19 0.01 2 6 -0.09 -0.10 -0.05 -0.06 -0.01 -0.03 -0.20 -0.13 -0.10 3 6 0.05 0.10 0.03 -0.05 -0.08 -0.02 0.13 0.32 0.07 4 6 -0.07 0.07 -0.04 -0.09 0.07 -0.04 0.24 -0.27 0.12 5 6 0.10 -0.06 0.05 -0.04 -0.02 -0.02 -0.24 0.06 -0.12 6 6 0.03 0.07 0.02 0.04 -0.13 0.02 0.07 -0.18 0.04 7 1 -0.09 -0.06 -0.08 -0.25 -0.10 -0.17 0.20 0.09 0.10 8 1 0.27 -0.38 0.13 0.15 -0.11 0.07 0.29 -0.25 0.14 9 1 0.18 -0.01 0.09 0.45 0.11 0.23 0.10 0.00 0.05 10 6 0.05 -0.04 0.02 0.08 -0.03 0.05 -0.06 0.00 -0.03 11 6 -0.05 -0.08 -0.02 0.06 0.05 0.04 -0.05 0.00 -0.03 12 1 -0.15 -0.09 -0.08 0.47 0.08 0.24 0.06 0.05 0.03 13 1 -0.10 -0.43 -0.05 0.09 0.11 0.05 0.18 0.39 0.10 14 1 0.07 0.44 -0.02 0.01 -0.19 0.01 -0.04 -0.11 -0.01 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 -0.01 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.12 0.22 -0.01 -0.04 0.20 -0.04 -0.06 0.02 0.01 19 1 0.27 0.02 0.20 -0.28 -0.02 -0.17 0.20 0.01 0.08 40 41 42 A A A Frequencies -- 1549.8718 1634.1952 1646.2258 Red. masses -- 7.8105 9.6113 9.8555 Frc consts -- 11.0540 15.1231 15.7364 IR Inten -- 133.4396 105.3692 45.1236 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.05 0.05 -0.07 0.02 0.33 -0.25 0.16 2 6 -0.14 0.04 -0.06 -0.13 0.02 -0.06 -0.28 0.15 -0.14 3 6 0.23 -0.28 0.09 0.40 -0.13 0.17 -0.33 0.08 -0.14 4 6 0.26 0.41 0.10 -0.36 -0.20 -0.15 0.02 -0.02 0.01 5 6 -0.14 -0.07 -0.06 -0.11 -0.16 -0.06 -0.23 -0.22 -0.12 6 6 0.05 0.04 0.03 0.17 0.22 0.09 0.18 0.32 0.09 7 1 -0.16 0.07 0.04 -0.01 0.16 0.04 -0.01 -0.14 -0.04 8 1 0.07 0.00 0.03 0.11 -0.11 0.05 0.17 0.05 0.09 9 1 0.23 0.10 0.10 0.11 0.07 0.05 -0.11 0.15 -0.05 10 6 -0.14 0.13 -0.11 -0.28 0.12 -0.13 0.26 -0.10 0.12 11 6 -0.15 -0.25 -0.13 0.25 0.22 0.11 0.01 0.01 0.01 12 1 0.27 0.02 0.12 -0.05 -0.13 -0.02 0.01 -0.16 0.01 13 1 0.07 0.10 0.03 0.10 -0.07 0.05 0.15 0.11 0.08 14 1 -0.25 0.09 0.06 0.17 -0.07 0.09 0.02 0.00 0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 8 -0.05 0.06 0.03 0.00 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 -0.13 -0.17 0.14 -0.14 -0.13 -0.03 0.14 0.10 0.06 19 1 -0.10 -0.17 0.03 -0.09 0.14 -0.08 0.02 0.01 0.00 43 44 45 A A A Frequencies -- 1729.0319 2705.7619 2714.3981 Red. masses -- 9.6264 1.0965 1.0943 Frc consts -- 16.9559 4.7298 4.7503 IR Inten -- 56.2880 36.9276 58.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 0.09 -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 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 0.23 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.00 -0.16 0.54 -0.01 8 1 -0.01 0.27 0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.05 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 0.00 0.00 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.06 -0.05 0.00 0.00 0.00 12 1 -0.11 0.14 -0.05 0.00 0.05 0.00 0.00 -0.01 0.00 13 1 -0.07 0.25 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.58 -0.10 0.53 0.01 0.00 0.01 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 -0.01 -0.01 -0.01 0.50 0.37 0.54 19 1 -0.01 0.02 0.00 0.01 -0.59 0.13 0.00 -0.02 0.00 46 47 48 A A A Frequencies -- 2744.4670 2747.3567 2757.0259 Red. masses -- 1.0704 1.0697 1.0609 Frc consts -- 4.7504 4.7573 4.7513 IR Inten -- 59.1087 44.2175 34.7018 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 -0.01 -0.01 0.00 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.04 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 -0.05 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.01 0.01 7 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.11 0.00 8 1 -0.34 -0.30 -0.17 0.48 0.43 0.24 0.11 0.10 0.06 9 1 -0.06 0.33 -0.03 0.07 -0.35 0.03 -0.09 0.48 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 12 1 -0.11 0.70 -0.05 -0.09 0.61 -0.05 -0.01 0.05 0.00 13 1 0.31 -0.10 0.16 0.04 -0.02 0.02 -0.35 0.12 -0.17 14 1 -0.04 0.01 -0.03 -0.05 0.01 -0.05 -0.32 0.09 -0.30 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 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.05 0.07 19 1 0.00 0.00 0.00 0.01 -0.05 0.01 0.04 -0.56 0.14 49 50 51 A A A Frequencies -- 2757.8190 2766.3889 2779.3912 Red. masses -- 1.0646 1.0772 1.0538 Frc consts -- 4.7706 4.8571 4.7965 IR Inten -- 242.6652 196.4269 135.4477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 2 6 0.01 -0.05 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 0.03 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 -0.05 0.02 -0.03 -0.01 0.00 0.00 7 1 0.00 0.01 0.00 0.03 -0.14 0.00 -0.18 0.78 0.02 8 1 0.24 0.21 0.12 0.25 0.22 0.12 0.06 0.06 0.03 9 1 -0.11 0.61 -0.05 -0.05 0.28 -0.02 -0.02 0.13 -0.01 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.01 0.08 -0.01 0.04 -0.30 0.02 0.01 -0.05 0.00 13 1 -0.20 0.07 -0.10 0.68 -0.23 0.34 0.07 -0.02 0.03 14 1 0.28 -0.08 0.26 -0.06 0.02 -0.06 -0.06 0.01 -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 0.02 0.01 0.02 0.06 0.06 0.07 -0.32 -0.28 -0.35 19 1 -0.04 0.50 -0.13 0.01 -0.12 0.03 0.01 -0.10 0.03 ------------------- - 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 -- 891.474282614.034533047.54999 X 0.99981 0.00196 0.01917 Y -0.00205 0.99999 0.00475 Z -0.01916 -0.00479 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09716 0.03313 0.02842 Rotational constants (GHZ): 2.02445 0.69040 0.59219 1 imaginary frequencies ignored. Zero-point vibrational energy 346259.0 (Joules/Mol) 82.75788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.72 145.10 163.80 229.67 308.25 (Kelvin) 350.99 425.22 436.10 507.94 606.22 634.48 651.47 709.45 805.03 1022.12 1041.44 1089.92 1171.36 1184.75 1214.92 1267.08 1290.39 1359.92 1376.19 1384.94 1417.42 1480.64 1538.69 1594.67 1679.77 1687.97 1718.59 1830.79 1875.98 1899.55 1959.60 1987.60 2090.91 2229.92 2351.24 2368.55 2487.69 3892.98 3905.41 3948.67 3952.83 3966.74 3967.88 3980.21 3998.92 Zero-point correction= 0.131883 (Hartree/Particle) Thermal correction to Energy= 0.142054 Thermal correction to Enthalpy= 0.142998 Thermal correction to Gibbs Free Energy= 0.095938 Sum of electronic and zero-point Energies= 0.128268 Sum of electronic and thermal Energies= 0.138439 Sum of electronic and thermal Enthalpies= 0.139383 Sum of electronic and thermal Free Energies= 0.092322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.140 38.159 99.048 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.341 Vibrational 87.363 32.197 27.441 Vibration 1 0.598 1.968 4.153 Vibration 2 0.604 1.948 3.438 Vibration 3 0.607 1.938 3.202 Vibration 4 0.621 1.892 2.554 Vibration 5 0.644 1.819 2.007 Vibration 6 0.659 1.773 1.774 Vibration 7 0.690 1.682 1.442 Vibration 8 0.695 1.668 1.400 Vibration 9 0.729 1.569 1.153 Vibration 10 0.784 1.424 0.887 Vibration 11 0.801 1.381 0.824 Vibration 12 0.811 1.355 0.787 Vibration 13 0.849 1.265 0.676 Vibration 14 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.744572D-44 -44.128093 -101.608690 Total V=0 0.341809D+17 16.533783 38.070442 Vib (Bot) 0.911718D-58 -58.040139 -133.642360 Vib (Bot) 1 0.294605D+01 0.469240 1.080466 Vib (Bot) 2 0.203470D+01 0.308500 0.710346 Vib (Bot) 3 0.179756D+01 0.254683 0.586428 Vib (Bot) 4 0.126663D+01 0.102650 0.236360 Vib (Bot) 5 0.925458D+00 -0.033643 -0.077466 Vib (Bot) 6 0.802313D+00 -0.095656 -0.220257 Vib (Bot) 7 0.645094D+00 -0.190377 -0.438359 Vib (Bot) 8 0.626325D+00 -0.203200 -0.467885 Vib (Bot) 9 0.521578D+00 -0.282680 -0.650896 Vib (Bot) 10 0.416305D+00 -0.380589 -0.876338 Vib (Bot) 11 0.391704D+00 -0.407041 -0.937248 Vib (Bot) 12 0.377872D+00 -0.422656 -0.973200 Vib (Bot) 13 0.335351D+00 -0.474500 -1.092576 Vib (Bot) 14 0.277907D+00 -0.556101 -1.280469 Vib (V=0) 0.418540D+03 2.621737 6.036772 Vib (V=0) 1 0.348818D+01 0.542599 1.249380 Vib (V=0) 2 0.259523D+01 0.414176 0.953675 Vib (V=0) 3 0.236580D+01 0.373978 0.861116 Vib (V=0) 4 0.186175D+01 0.269921 0.621515 Vib (V=0) 5 0.155189D+01 0.190861 0.439474 Vib (V=0) 6 0.144536D+01 0.159976 0.368359 Vib (V=0) 7 0.131618D+01 0.119315 0.274732 Vib (V=0) 8 0.130143D+01 0.114419 0.263461 Vib (V=0) 9 0.122253D+01 0.087258 0.200919 Vib (V=0) 10 0.115062D+01 0.060933 0.140303 Vib (V=0) 11 0.113516D+01 0.055058 0.126776 Vib (V=0) 12 0.112673D+01 0.051819 0.119317 Vib (V=0) 13 0.110205D+01 0.042200 0.097169 Vib (V=0) 14 0.107204D+01 0.030212 0.069565 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.953964D+06 5.979532 13.768381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004933 0.000013942 -0.000006561 2 6 0.000021783 -0.000020621 0.000006065 3 6 0.000009018 0.000010629 -0.000000250 4 6 -0.000006282 0.000083020 -0.000018602 5 6 0.000014336 0.000015081 -0.000008935 6 6 -0.000007110 -0.000015719 0.000012498 7 1 0.000005026 -0.000025363 -0.000001756 8 1 0.000002625 -0.000006095 0.000001518 9 1 0.000002381 0.000004013 0.000010985 10 6 -0.002480640 0.002592319 0.004863205 11 6 -0.001007595 -0.000537247 0.002019996 12 1 -0.000006158 -0.000010589 0.000007075 13 1 0.000005584 0.000003566 -0.000010147 14 1 -0.000015075 -0.000010290 -0.000021445 15 8 0.000012944 -0.000004228 -0.000002431 16 8 0.001030596 0.000520237 -0.001968943 17 16 0.002411439 -0.002622586 -0.004857026 18 1 -0.000002978 0.000023804 -0.000010718 19 1 0.000015039 -0.000013875 -0.000014528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863205 RMS 0.001209720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005877477 RMS 0.000686241 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 --- 0.00588 0.00753 0.00892 0.01115 0.01684 Eigenvalues --- 0.01952 0.02223 0.02300 0.02532 0.02700 Eigenvalues --- 0.03041 0.03091 0.04074 0.04177 0.04845 Eigenvalues --- 0.06419 0.06968 0.08285 0.08818 0.10271 Eigenvalues --- 0.10738 0.10946 0.11154 0.11214 0.12713 Eigenvalues --- 0.14479 0.14842 0.15053 0.16479 0.20258 Eigenvalues --- 0.24933 0.26218 0.26268 0.26500 0.26997 Eigenvalues --- 0.27404 0.27678 0.27900 0.28063 0.34885 Eigenvalues --- 0.40704 0.41361 0.43994 0.45450 0.51632 Eigenvalues --- 0.63572 0.65137 0.67783 0.715941000.00000 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= 69.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052500 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 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 2.56170 0.00001 0.00000 0.00000 0.00000 2.56169 R2 2.73191 0.00002 0.00000 -0.00003 -0.00003 2.73188 R3 2.05991 0.00001 0.00000 0.00003 0.00003 2.05994 R4 2.75851 0.00002 0.00000 0.00005 0.00005 2.75856 R5 2.05792 0.00000 0.00000 -0.00002 -0.00002 2.05790 R6 2.74720 -0.00004 0.00000 0.00011 0.00011 2.74731 R7 2.59681 0.00009 0.00000 0.00008 0.00008 2.59689 R8 2.74878 -0.00001 0.00000 0.00000 0.00000 2.74878 R9 2.60700 -0.00013 0.00000 -0.00007 -0.00007 2.60693 R10 2.56277 0.00001 0.00000 0.00000 0.00000 2.56278 R11 2.06086 -0.00001 0.00000 -0.00005 -0.00005 2.06081 R12 2.05477 0.00000 0.00000 0.00002 0.00002 2.05480 R13 2.04280 0.00002 0.00000 0.00006 0.00006 2.04286 R14 4.53534 -0.00588 0.00000 0.00000 0.00000 4.53534 R15 2.04648 0.00002 0.00000 0.00007 0.00007 2.04655 R16 2.05019 0.00003 0.00000 0.00011 0.00011 2.05030 R17 3.74748 -0.00240 0.00000 0.00000 0.00000 3.74748 R18 2.04994 -0.00001 0.00000 -0.00005 -0.00005 2.04989 R19 2.69727 -0.00001 0.00000 -0.00004 -0.00004 2.69723 R20 2.76157 0.00002 0.00000 -0.00001 -0.00001 2.76155 A1 2.10832 0.00001 0.00000 0.00003 0.00003 2.10836 A2 2.12001 -0.00001 0.00000 -0.00005 -0.00005 2.11996 A3 2.05485 0.00000 0.00000 0.00002 0.00002 2.05487 A4 2.12145 -0.00003 0.00000 -0.00003 -0.00003 2.12142 A5 2.11818 0.00001 0.00000 -0.00002 -0.00002 2.11817 A6 2.04337 0.00002 0.00000 0.00004 0.00004 2.04341 A7 2.05105 0.00000 0.00000 -0.00003 -0.00003 2.05102 A8 2.10274 0.00009 0.00000 0.00001 0.00001 2.10276 A9 2.12286 -0.00009 0.00000 0.00002 0.00002 2.12288 A10 2.06631 0.00004 0.00000 0.00002 0.00002 2.06632 A11 2.10526 -0.00024 0.00000 -0.00015 -0.00015 2.10511 A12 2.10251 0.00019 0.00000 0.00015 0.00015 2.10266 A13 2.12258 -0.00004 0.00000 -0.00002 -0.00002 2.12256 A14 2.04507 0.00001 0.00000 -0.00003 -0.00003 2.04504 A15 2.11546 0.00002 0.00000 0.00005 0.00005 2.11551 A16 2.09615 0.00001 0.00000 0.00002 0.00002 2.09617 A17 2.06065 0.00000 0.00000 0.00002 0.00002 2.06067 A18 2.12639 -0.00001 0.00000 -0.00004 -0.00004 2.12635 A19 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A20 2.14994 -0.00002 0.00000 -0.00024 -0.00024 2.14970 A21 1.94947 0.00002 0.00000 0.00022 0.00022 1.94969 A22 2.15476 -0.00003 0.00000 -0.00005 -0.00005 2.15471 A23 1.69854 -0.00034 0.00000 0.00017 0.00017 1.69871 A24 2.12458 0.00004 0.00000 -0.00010 -0.00010 2.12447 A25 1.50250 0.00002 0.00000 -0.00009 -0.00009 1.50241 A26 1.98289 0.00000 0.00000 0.00006 0.00006 1.98294 A27 1.69666 0.00027 0.00000 0.00035 0.00035 1.69701 A28 2.14374 -0.00044 0.00000 -0.00001 -0.00001 2.14373 A29 2.24379 0.00002 0.00000 0.00022 0.00022 2.24400 D1 0.02138 0.00002 0.00000 0.00027 0.00027 0.02165 D2 3.14145 0.00003 0.00000 0.00038 0.00038 -3.14135 D3 -3.12137 0.00000 0.00000 0.00013 0.00013 -3.12123 D4 -0.00130 0.00001 0.00000 0.00025 0.00025 -0.00105 D5 -0.00405 -0.00001 0.00000 0.00029 0.00029 -0.00376 D6 3.13531 -0.00001 0.00000 0.00037 0.00037 3.13568 D7 3.13865 0.00001 0.00000 0.00042 0.00042 3.13907 D8 -0.00517 0.00001 0.00000 0.00050 0.00050 -0.00467 D9 -0.01101 0.00000 0.00000 -0.00072 -0.00072 -0.01173 D10 -3.03199 0.00006 0.00000 -0.00080 -0.00080 -3.03279 D11 -3.13197 -0.00001 0.00000 -0.00082 -0.00082 -3.13279 D12 0.13024 0.00004 0.00000 -0.00090 -0.00090 0.12934 D13 -0.01537 -0.00003 0.00000 0.00062 0.00062 -0.01475 D14 -3.01301 -0.00001 0.00000 0.00051 0.00051 -3.01250 D15 3.00414 -0.00007 0.00000 0.00070 0.00070 3.00483 D16 0.00649 -0.00005 0.00000 0.00059 0.00059 0.00708 D17 -0.00968 -0.00003 0.00000 -0.00035 -0.00035 -0.01003 D18 -2.76481 -0.00002 0.00000 -0.00036 -0.00036 -2.76517 D19 -3.02562 0.00002 0.00000 -0.00043 -0.00043 -3.02605 D20 0.50244 0.00002 0.00000 -0.00044 -0.00044 0.50200 D21 0.03290 0.00004 0.00000 -0.00009 -0.00009 0.03281 D22 -3.12165 0.00003 0.00000 -0.00004 -0.00004 -3.12169 D23 3.03078 -0.00002 0.00000 -0.00001 -0.00001 3.03077 D24 -0.12377 -0.00003 0.00000 0.00004 0.00004 -0.12373 D25 -0.47044 -0.00002 0.00000 -0.00032 -0.00032 -0.47076 D26 1.10276 -0.00023 0.00000 -0.00032 -0.00032 1.10244 D27 2.90380 -0.00012 0.00000 0.00020 0.00020 2.90400 D28 2.81809 0.00002 0.00000 -0.00042 -0.00042 2.81767 D29 -1.89189 -0.00019 0.00000 -0.00041 -0.00041 -1.89231 D30 -0.09085 -0.00008 0.00000 0.00010 0.00010 -0.09075 D31 -0.02350 -0.00002 0.00000 -0.00037 -0.00037 -0.02388 D32 3.12040 -0.00002 0.00000 -0.00046 -0.00046 3.11995 D33 3.13157 -0.00001 0.00000 -0.00043 -0.00043 3.13114 D34 -0.00771 -0.00001 0.00000 -0.00052 -0.00052 -0.00823 D35 -1.01701 0.00004 0.00000 0.00014 0.00014 -1.01688 D36 1.13421 0.00001 0.00000 0.00008 0.00008 1.13429 D37 3.11217 0.00001 0.00000 0.00012 0.00012 3.11229 D38 -1.77116 0.00001 0.00000 -0.00007 -0.00007 -1.77123 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:09:15 2017.