Entering Link 1 = C:\G09W\l1.exe PID= 8252. 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 26-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc1 15_nsofr.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 -0.24173 1.82357 -0.05739 C 0.9334 0.88556 0.01323 C 0.82973 -0.50793 -0.13079 C -0.45693 -1.1979 -0.43052 H 2.2706 2.54457 0.39047 H -0.06012 2.66088 -0.76479 C 2.1886 1.46417 0.27319 C 1.9895 -1.29927 -0.01341 H -0.49992 -2.18859 0.06413 C 3.22869 -0.71604 0.24247 C 3.33015 0.67294 0.3856 H 1.91653 -2.38031 -0.12111 H 4.11681 -1.33935 0.33303 H 4.29619 1.13207 0.58627 S -2.69245 -0.34684 -0.23518 O -2.09088 1.21296 -0.46319 O -2.16302 -0.90555 1.01013 H -0.53048 -1.3927 -1.5204 H -0.47295 2.23486 0.94946 Add virtual bond connecting atoms O16 and C1 Dist= 3.76D+00. The following ModRedundant input section has been read: B 1 16 F B 4 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 estimate D2E/DX2 ! ! R2 R(1,6) 1.1111 estimate D2E/DX2 ! ! R3 R(1,16) 1.9892 Frozen ! ! R4 R(1,19) 1.1119 estimate D2E/DX2 ! ! R5 R(2,3) 1.4047 estimate D2E/DX2 ! ! R6 R(2,7) 1.4064 estimate D2E/DX2 ! ! R7 R(3,4) 1.4904 estimate D2E/DX2 ! ! R8 R(3,8) 1.4089 estimate D2E/DX2 ! ! R9 R(4,9) 1.1081 estimate D2E/DX2 ! ! R10 R(4,15) 2.4 Frozen ! ! R11 R(4,18) 1.1096 estimate D2E/DX2 ! ! R12 R(5,7) 1.0898 estimate D2E/DX2 ! ! R13 R(7,11) 1.3935 estimate D2E/DX2 ! ! R14 R(8,10) 1.3933 estimate D2E/DX2 ! ! R15 R(8,12) 1.0888 estimate D2E/DX2 ! ! R16 R(10,11) 1.4 estimate D2E/DX2 ! ! R17 R(10,13) 1.0888 estimate D2E/DX2 ! ! R18 R(11,14) 1.0883 estimate D2E/DX2 ! ! R19 R(15,16) 1.6873 estimate D2E/DX2 ! ! R20 R(15,17) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8314 estimate D2E/DX2 ! ! A2 A(2,1,16) 122.9567 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.5089 estimate D2E/DX2 ! ! A4 A(6,1,16) 104.6786 estimate D2E/DX2 ! ! A5 A(6,1,19) 109.3758 estimate D2E/DX2 ! ! A6 A(16,1,19) 96.0253 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.7623 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.683 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.5339 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.9254 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.2011 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.8631 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.9517 estimate D2E/DX2 ! ! A14 A(3,4,18) 109.6344 estimate D2E/DX2 ! ! A15 A(9,4,18) 106.1964 estimate D2E/DX2 ! ! A16 A(2,7,5) 119.6634 estimate D2E/DX2 ! ! A17 A(2,7,11) 120.8268 estimate D2E/DX2 ! ! A18 A(5,7,11) 119.5097 estimate D2E/DX2 ! ! A19 A(3,8,10) 120.8179 estimate D2E/DX2 ! ! A20 A(3,8,12) 119.6191 estimate D2E/DX2 ! ! A21 A(10,8,12) 119.5627 estimate D2E/DX2 ! ! A22 A(8,10,11) 119.9032 estimate D2E/DX2 ! ! A23 A(8,10,13) 120.0741 estimate D2E/DX2 ! ! A24 A(11,10,13) 120.0227 estimate D2E/DX2 ! ! A25 A(7,11,10) 119.7168 estimate D2E/DX2 ! ! A26 A(7,11,14) 120.1671 estimate D2E/DX2 ! ! A27 A(10,11,14) 120.116 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.8053 estimate D2E/DX2 ! ! A29 A(1,16,15) 125.9899 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -129.193 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 52.472 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -3.3864 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 178.2786 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 108.7046 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -69.6304 estimate D2E/DX2 ! ! D7 D(2,1,16,15) 23.2542 estimate D2E/DX2 ! ! D8 D(6,1,16,15) 152.1551 estimate D2E/DX2 ! ! D9 D(19,1,16,15) -95.9744 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 2.8095 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -178.3845 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -178.9004 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -0.0944 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -1.2731 estimate D2E/DX2 ! ! D15 D(1,2,7,11) 178.5986 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -179.6822 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 0.1895 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -145.962 estimate D2E/DX2 ! ! D19 D(2,3,4,18) 97.0554 estimate D2E/DX2 ! ! D20 D(8,3,4,9) 35.217 estimate D2E/DX2 ! ! D21 D(8,3,4,18) -81.7656 estimate D2E/DX2 ! ! D22 D(2,3,8,10) 0.0079 estimate D2E/DX2 ! ! D23 D(2,3,8,12) 179.8326 estimate D2E/DX2 ! ! D24 D(4,3,8,10) 178.8743 estimate D2E/DX2 ! ! D25 D(4,3,8,12) -1.301 estimate D2E/DX2 ! ! D26 D(2,7,11,10) -0.1952 estimate D2E/DX2 ! ! D27 D(2,7,11,14) 179.9578 estimate D2E/DX2 ! ! D28 D(5,7,11,10) 179.6767 estimate D2E/DX2 ! ! D29 D(5,7,11,14) -0.1703 estimate D2E/DX2 ! ! D30 D(3,8,10,11) -0.0134 estimate D2E/DX2 ! ! D31 D(3,8,10,13) 179.865 estimate D2E/DX2 ! ! D32 D(12,8,10,11) -179.8381 estimate D2E/DX2 ! ! D33 D(12,8,10,13) 0.0402 estimate D2E/DX2 ! ! D34 D(8,10,11,7) 0.1061 estimate D2E/DX2 ! ! D35 D(8,10,11,14) 179.9532 estimate D2E/DX2 ! ! D36 D(13,10,11,7) -179.7723 estimate D2E/DX2 ! ! D37 D(13,10,11,14) 0.0748 estimate D2E/DX2 ! ! D38 D(17,15,16,1) 38.9935 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 -0.241732 1.823572 -0.057392 2 6 0 0.933395 0.885557 0.013228 3 6 0 0.829733 -0.507931 -0.130794 4 6 0 -0.456934 -1.197904 -0.430523 5 1 0 2.270597 2.544573 0.390465 6 1 0 -0.060117 2.660883 -0.764795 7 6 0 2.188597 1.464173 0.273188 8 6 0 1.989504 -1.299270 -0.013415 9 1 0 -0.499918 -2.188591 0.064133 10 6 0 3.228687 -0.716043 0.242466 11 6 0 3.330148 0.672939 0.385602 12 1 0 1.916533 -2.380306 -0.121114 13 1 0 4.116813 -1.339352 0.333030 14 1 0 4.296194 1.132069 0.586271 15 16 0 -2.692449 -0.346839 -0.235179 16 8 0 -2.090883 1.212956 -0.463195 17 8 0 -2.163023 -0.905547 1.010133 18 1 0 -0.530476 -1.392700 -1.520396 19 1 0 -0.472948 2.234857 0.949464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505252 0.000000 3 C 2.566969 1.404741 0.000000 4 C 3.052025 2.543765 1.490440 0.000000 5 H 2.651832 2.163967 3.415491 4.703146 0.000000 6 H 1.111077 2.178111 3.351891 3.893512 2.603917 7 C 2.478901 1.406381 2.428767 3.818468 1.089836 8 C 3.838293 2.426838 1.408923 2.483810 3.875211 9 H 4.022298 3.392250 2.151880 1.108148 5.494096 10 C 4.310843 2.808209 2.436722 3.777421 3.401684 11 C 3.778694 2.434809 2.813040 4.302105 2.150741 12 H 4.725966 3.413278 2.164952 2.669673 4.964021 13 H 5.399392 3.897004 3.422176 4.639201 4.300777 14 H 4.635219 3.420170 3.901299 5.390257 2.477206 15 S 3.278462 3.837611 3.527410 2.400000 5.777848 16 O 1.989193 3.079031 3.406162 2.912577 4.639445 17 O 3.504150 3.713446 3.227446 2.252044 5.651930 18 H 3.545160 3.112134 2.136347 1.109584 5.196106 19 H 1.111924 2.162163 3.222859 3.699793 2.816992 6 7 8 9 10 6 H 0.000000 7 C 2.750680 0.000000 8 C 4.521983 2.785390 0.000000 9 H 4.939428 4.540320 2.644641 0.000000 10 C 4.820211 2.415797 1.393271 4.012816 0.000000 11 C 4.095025 1.393494 2.417881 4.791774 1.400019 12 H 5.452986 3.874211 1.088835 2.431112 2.150281 13 H 5.886752 3.403138 2.155707 4.701884 1.088799 14 H 4.810415 2.156451 3.404681 5.856800 2.161780 15 S 4.031881 5.230948 4.782990 2.879033 5.951833 16 O 2.512264 4.349635 4.812810 3.792066 5.702353 17 O 4.504666 5.009517 4.294898 2.303701 5.449382 18 H 4.150145 4.332669 2.937690 1.773445 4.206763 19 H 1.814004 2.852214 4.413713 4.511256 4.786414 11 12 13 14 15 11 C 0.000000 12 H 3.402554 0.000000 13 H 2.161231 2.476099 0.000000 14 H 1.088262 4.301158 2.490829 0.000000 15 S 6.139788 5.038920 6.904636 7.190486 0.000000 16 O 5.513588 5.393323 6.758975 6.473228 1.687257 17 O 5.749486 4.483014 6.331114 6.786238 1.463983 18 H 4.775365 2.986839 5.003532 5.840312 2.723919 19 H 4.149827 5.306174 5.849860 4.908438 3.604820 16 17 18 19 16 O 0.000000 17 O 2.581464 0.000000 18 H 3.215896 3.050591 0.000000 19 H 2.378572 3.566816 4.388928 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199356 1.782600 -0.030445 2 6 0 0.923103 0.779742 -0.042469 3 6 0 0.733600 -0.602140 -0.209164 4 6 0 -0.603920 -1.212814 -0.453153 5 1 0 2.369724 2.353108 0.295995 6 1 0 -0.008338 2.624952 -0.729335 7 6 0 2.220879 1.281928 0.161236 8 6 0 1.851482 -1.458834 -0.170680 9 1 0 -0.676573 -2.210935 0.022735 10 6 0 3.133331 -0.951065 0.029910 11 6 0 3.320339 0.426461 0.195748 12 1 0 1.712107 -2.531372 -0.296376 13 1 0 3.988438 -1.624406 0.059704 14 1 0 4.319961 0.826730 0.353402 15 16 0 -2.774499 -0.244440 -0.120229 16 8 0 -2.098797 1.284679 -0.348389 17 8 0 -2.212553 -0.860549 1.083047 18 1 0 -0.745635 -1.377662 -1.541234 19 1 0 -0.353658 2.182318 0.995611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2031436 0.6014562 0.5000056 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 332.3412254259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128174496815 A.U. after 25 cycles NFock= 24 Conv=0.95D-08 -V/T= 1.0038 ********************************************************************** 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 -- -1.12472 -1.09919 -0.99646 -0.97486 -0.95957 Alpha occ. eigenvalues -- -0.88578 -0.82815 -0.77782 -0.75792 -0.70907 Alpha occ. eigenvalues -- -0.62378 -0.57519 -0.57155 -0.56415 -0.54917 Alpha occ. eigenvalues -- -0.52058 -0.51616 -0.50635 -0.48978 -0.47663 Alpha occ. eigenvalues -- -0.46064 -0.44981 -0.43830 -0.41989 -0.39618 Alpha occ. eigenvalues -- -0.37524 -0.35784 -0.34416 -0.27660 Alpha virt. eigenvalues -- -0.04406 -0.02200 0.00456 0.01639 0.03804 Alpha virt. eigenvalues -- 0.05330 0.09491 0.12213 0.15288 0.16778 Alpha virt. eigenvalues -- 0.17219 0.17829 0.18158 0.18328 0.18816 Alpha virt. eigenvalues -- 0.18994 0.19754 0.20596 0.20725 0.21053 Alpha virt. eigenvalues -- 0.21422 0.22092 0.22240 0.22767 0.23023 Alpha virt. eigenvalues -- 0.23233 0.25837 0.25886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.810080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.502504 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864540 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.106151 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.249631 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834963 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.077083 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.200274 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839741 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.858444 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848213 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.850924 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.696489 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.668015 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874098 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.858067 Mulliken charges: 1 1 C 0.189920 2 C -0.198148 3 C 0.199832 4 C -0.502504 5 H 0.137532 6 H 0.135460 7 C -0.106151 8 C -0.249631 9 H 0.165037 10 C -0.077083 11 C -0.200274 12 H 0.160259 13 H 0.141556 14 H 0.151787 15 S 1.149076 16 O -0.696489 17 O -0.668015 18 H 0.125902 19 H 0.141933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467314 2 C -0.198148 3 C 0.199832 4 C -0.211565 7 C 0.031382 8 C -0.089372 10 C 0.064473 11 C -0.048487 15 S 1.149076 16 O -0.696489 17 O -0.668015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2617 Y= 1.4677 Z= -2.4800 Tot= 2.8936 N-N= 3.323412254259D+02 E-N=-5.946124009404D+02 KE=-3.376266097588D+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 -0.024516043 -0.008602483 0.009527485 2 6 -0.026884152 -0.002333784 -0.007662439 3 6 -0.034266259 0.000581568 0.000017710 4 6 0.012724208 -0.009419861 -0.056476764 5 1 0.000687437 -0.000062472 0.000080828 6 1 -0.021063336 -0.015805310 -0.005660821 7 6 -0.000882061 0.003975719 0.000214156 8 6 0.005128814 -0.001059702 0.001540377 9 1 -0.013072822 0.016252942 0.004189419 10 6 -0.002480344 -0.001859914 -0.000599171 11 6 -0.000887461 0.002384884 0.000223409 12 1 -0.000466897 -0.000073749 0.000124245 13 1 0.000161440 -0.000056117 -0.000036265 14 1 -0.000491438 0.000042723 -0.000116758 15 16 0.126700694 0.028023971 0.014752609 16 8 0.051660036 -0.011309489 0.013333669 17 8 -0.057937703 0.005236191 0.026527672 18 1 -0.001103218 0.003698087 0.008678136 19 1 -0.013010896 -0.009613204 -0.008657496 ------------------------------------------------------------------- Cartesian Forces: Max 0.126700694 RMS 0.023677227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157400451 RMS 0.029929504 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 --- 0.00396 0.00786 0.00892 0.01465 0.01491 Eigenvalues --- 0.01677 0.02024 0.02060 0.02075 0.02087 Eigenvalues --- 0.02126 0.02134 0.02149 0.04548 0.05571 Eigenvalues --- 0.06858 0.12876 0.14696 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22477 0.23570 0.24489 0.24995 0.24996 Eigenvalues --- 0.25000 0.31662 0.32397 0.32486 0.32644 Eigenvalues --- 0.32797 0.33324 0.34832 0.34948 0.34952 Eigenvalues --- 0.35014 0.37469 0.41162 0.41231 0.44500 Eigenvalues --- 0.45286 0.45828 0.46539 0.899571000.00000 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=-2.38456953D-01 EMin= 3.96096368D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.20568566 RMS(Int)= 0.06411028 Iteration 2 RMS(Cart)= 0.12801174 RMS(Int)= 0.03523515 Iteration 3 RMS(Cart)= 0.05779928 RMS(Int)= 0.01250980 Iteration 4 RMS(Cart)= 0.01549592 RMS(Int)= 0.00929912 Iteration 5 RMS(Cart)= 0.00051067 RMS(Int)= 0.00928960 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00928960 Iteration 1 RMS(Cart)= 0.00288617 RMS(Int)= 0.00037145 Iteration 2 RMS(Cart)= 0.00011781 RMS(Int)= 0.00037853 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00037912 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00037915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84451 -0.02394 0.00000 -0.04830 -0.06086 2.78366 R2 2.09963 -0.01175 0.00000 -0.02086 -0.02086 2.07877 R3 3.75903 -0.10301 0.00000 0.00000 0.00000 3.75903 R4 2.10123 -0.00869 0.00000 -0.01545 -0.01545 2.08578 R5 2.65458 0.00850 0.00000 0.00999 0.00158 2.65616 R6 2.65768 0.00022 0.00000 -0.00053 -0.00311 2.65456 R7 2.81652 -0.01743 0.00000 -0.02704 -0.02108 2.79545 R8 2.66248 0.00394 0.00000 0.00560 0.00471 2.66719 R9 2.09410 -0.01215 0.00000 -0.02146 -0.02145 2.07264 R10 4.53534 -0.03621 0.00000 0.00000 0.00000 4.53534 R11 2.09681 -0.00910 0.00000 -0.01611 -0.01611 2.08070 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63332 -0.00271 0.00000 -0.00365 -0.00271 2.63061 R14 2.63290 -0.00190 0.00000 -0.00187 0.00077 2.63367 R15 2.05760 0.00009 0.00000 0.00016 0.00016 2.05776 R16 2.64565 0.00088 0.00000 0.00231 0.00587 2.65153 R17 2.05753 0.00016 0.00000 0.00027 0.00027 2.05781 R18 2.05652 -0.00044 0.00000 -0.00075 -0.00075 2.05577 R19 3.18845 -0.04913 0.00000 -0.08021 -0.08321 3.10525 R20 2.76653 -0.00039 0.00000 -0.00034 -0.00034 2.76619 A1 1.95183 -0.00900 0.00000 -0.01369 0.00083 1.95265 A2 2.14600 -0.02202 0.00000 -0.07948 -0.12611 2.01989 A3 1.92874 0.04499 0.00000 0.12184 0.12081 2.04955 A4 1.82699 0.01719 0.00000 0.04484 0.05411 1.88110 A5 1.90897 0.00282 0.00000 0.01737 0.01185 1.92082 A6 1.67596 -0.03530 0.00000 -0.09304 -0.06656 1.60940 A7 2.16006 0.01422 0.00000 0.01202 -0.02296 2.13710 A8 2.03650 -0.01626 0.00000 -0.02070 0.00516 2.04166 A9 2.08626 0.00222 0.00000 0.00939 0.01816 2.10442 A10 2.14545 0.01618 0.00000 0.02599 0.01151 2.15696 A11 2.08045 -0.00593 0.00000 -0.01205 -0.01348 2.06698 A12 2.05710 -0.01059 0.00000 -0.01525 -0.00141 2.05569 A13 1.93647 0.01766 0.00000 0.04804 0.04748 1.98395 A14 1.91348 0.00264 0.00000 0.01044 0.00984 1.92332 A15 1.85348 0.00283 0.00000 0.01473 0.01366 1.86714 A16 2.08852 0.00066 0.00000 0.00343 0.00656 2.09508 A17 2.10882 0.00011 0.00000 -0.00328 -0.00986 2.09897 A18 2.08584 -0.00079 0.00000 -0.00020 0.00295 2.08879 A19 2.10867 0.00217 0.00000 0.00317 -0.00006 2.10862 A20 2.08775 -0.00155 0.00000 -0.00274 -0.00132 2.08642 A21 2.08676 -0.00060 0.00000 -0.00036 0.00116 2.08792 A22 2.09271 0.00127 0.00000 0.00313 0.00455 2.09726 A23 2.09569 -0.00060 0.00000 -0.00145 -0.00228 2.09340 A24 2.09479 -0.00067 0.00000 -0.00163 -0.00244 2.09235 A25 2.08945 0.00017 0.00000 -0.00027 -0.00054 2.08892 A26 2.09731 -0.00035 0.00000 -0.00052 -0.00039 2.09692 A27 2.09642 0.00017 0.00000 0.00078 0.00091 2.09733 A28 1.91646 0.05743 0.00000 0.11758 0.11758 2.03404 A29 2.19894 -0.02558 0.00000 -0.07084 -0.09598 2.10296 D1 -2.25484 0.05125 0.00000 0.20083 0.20050 -2.05434 D2 0.91581 0.04386 0.00000 0.17224 0.17391 1.08972 D3 -0.05910 0.04662 0.00000 0.17816 0.16849 0.10939 D4 3.11155 0.03922 0.00000 0.14957 0.14190 -3.02974 D5 1.89725 0.02204 0.00000 0.10186 0.08595 1.98320 D6 -1.21528 0.01465 0.00000 0.07326 0.05935 -1.15593 D7 0.40586 0.08040 0.00000 0.31178 0.30419 0.71005 D8 2.65561 0.06621 0.00000 0.27016 0.25499 2.91060 D9 -1.67507 0.06150 0.00000 0.26813 0.25528 -1.41979 D10 0.04904 0.02729 0.00000 0.10378 0.09842 0.14746 D11 -3.11340 0.00755 0.00000 0.02769 0.02659 -3.08681 D12 -3.12240 0.03460 0.00000 0.13268 0.12571 -2.99669 D13 -0.00165 0.01486 0.00000 0.05659 0.05388 0.05223 D14 -0.02222 0.00065 0.00000 0.00216 0.00145 -0.02077 D15 3.11713 -0.00649 0.00000 -0.02523 -0.02454 3.09260 D16 -3.13605 -0.00664 0.00000 -0.02524 -0.02390 3.12324 D17 0.00331 -0.01379 0.00000 -0.05263 -0.04989 -0.04658 D18 -2.54752 0.00441 0.00000 0.01456 0.01676 -2.53076 D19 1.69394 -0.01119 0.00000 -0.03846 -0.03710 1.65684 D20 0.61465 0.02385 0.00000 0.08966 0.08829 0.70295 D21 -1.42708 0.00825 0.00000 0.03663 0.03444 -1.39264 D22 0.00014 -0.00613 0.00000 -0.02321 -0.02207 -0.02193 D23 3.13867 0.00100 0.00000 0.00410 0.00382 -3.14070 D24 3.12195 -0.02455 0.00000 -0.09495 -0.08953 3.03241 D25 -0.02271 -0.01742 0.00000 -0.06764 -0.06365 -0.08635 D26 -0.00341 0.00365 0.00000 0.01399 0.01279 0.00938 D27 3.14086 0.00468 0.00000 0.01788 0.01676 -3.12557 D28 3.13595 -0.00349 0.00000 -0.01335 -0.01310 3.12285 D29 -0.00297 -0.00246 0.00000 -0.00945 -0.00913 -0.01210 D30 -0.00023 -0.00401 0.00000 -0.01542 -0.01420 -0.01443 D31 3.13924 0.00218 0.00000 0.00832 0.00801 -3.13594 D32 -3.13877 -0.01113 0.00000 -0.04271 -0.04011 3.10431 D33 0.00070 -0.00494 0.00000 -0.01897 -0.01789 -0.01719 D34 0.00185 0.00528 0.00000 0.02012 0.01903 0.02089 D35 3.14078 0.00424 0.00000 0.01623 0.01506 -3.12735 D36 -3.13762 -0.00091 0.00000 -0.00360 -0.00317 -3.14078 D37 0.00131 -0.00195 0.00000 -0.00749 -0.00714 -0.00583 D38 0.68056 0.15740 0.00000 0.62188 0.62189 1.30245 Item Value Threshold Converged? Maximum Force 0.157400 0.000450 NO RMS Force 0.027860 0.000300 NO Maximum Displacement 1.485018 0.001800 NO RMS Displacement 0.323552 0.001200 NO Predicted change in Energy=-2.203623D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218893 1.775746 -0.138046 2 6 0 0.941838 0.874482 -0.036580 3 6 0 0.843919 -0.509506 -0.261617 4 6 0 -0.369720 -1.168491 -0.791815 5 1 0 2.243361 2.534231 0.458429 6 1 0 -0.087425 2.525664 -0.932040 7 6 0 2.173874 1.457830 0.302633 8 6 0 1.995885 -1.303612 -0.075965 9 1 0 -0.546282 -2.167409 -0.374743 10 6 0 3.208654 -0.726304 0.295851 11 6 0 3.303185 0.662213 0.474318 12 1 0 1.940704 -2.377744 -0.246080 13 1 0 4.089869 -1.351799 0.430081 14 1 0 4.252990 1.114355 0.751611 15 16 0 -2.353834 -0.493645 0.377748 16 8 0 -1.977212 0.890542 -0.423734 17 8 0 -2.689765 -0.357568 1.795971 18 1 0 -0.292672 -1.285067 -1.883972 19 1 0 -0.566747 2.263185 0.789133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473047 0.000000 3 C 2.523334 1.405579 0.000000 4 C 3.019717 2.542499 1.479287 0.000000 5 H 2.644575 2.166509 3.426549 4.701218 0.000000 6 H 1.100040 2.141876 3.244861 3.707578 2.714045 7 C 2.453692 1.404733 2.440813 3.816445 1.089835 8 C 3.793618 2.420054 1.411417 2.475235 3.882764 9 H 3.963796 3.403227 2.166587 1.096796 5.530073 10 C 4.265747 2.794903 2.439210 3.766074 3.404308 11 C 3.744326 2.425291 2.821793 4.294741 2.151263 12 H 4.682628 3.408607 2.166448 2.664241 4.971462 13 H 5.354412 3.883838 3.424047 4.627587 4.302514 14 H 4.607240 3.412113 3.909645 5.381728 2.478026 15 S 3.158188 3.592338 3.261082 2.400000 5.505337 16 O 1.989193 2.944656 3.153601 2.638017 4.614451 17 O 3.794293 4.250262 4.091904 3.568871 5.872585 18 H 3.524525 3.098471 2.127291 1.101060 5.148334 19 H 1.103748 2.210458 3.283576 3.783467 2.842452 6 7 8 9 10 6 H 0.000000 7 C 2.788935 0.000000 8 C 4.442567 2.792951 0.000000 9 H 4.748270 4.582625 2.701486 0.000000 10 C 4.790319 2.416870 1.393679 4.077503 0.000000 11 C 4.116616 1.392058 2.424110 4.852428 1.403127 12 H 5.350445 3.881634 1.088919 2.499179 2.151428 13 H 5.860023 3.403130 2.154802 4.775653 1.088944 14 H 4.864738 2.154595 3.409687 5.922133 2.164805 15 S 3.996046 4.930926 4.447691 2.575844 5.567954 16 O 2.550156 4.252169 4.552006 3.376541 5.479526 17 O 4.746288 5.401918 5.133660 3.547118 6.097350 18 H 3.933189 4.288190 2.916629 1.766527 4.162106 19 H 1.805846 2.897634 4.476329 4.580960 4.840871 11 12 13 14 15 11 C 0.000000 12 H 3.408323 0.000000 13 H 2.162653 2.475614 0.000000 14 H 1.087867 4.305440 2.492369 0.000000 15 S 5.774703 4.730966 6.500805 6.809960 0.000000 16 O 5.361085 5.105225 6.524306 6.344048 1.643226 17 O 6.221107 5.449067 6.986959 7.173499 1.463804 18 H 4.720553 2.977348 4.956406 5.776380 3.160714 19 H 4.199833 5.375612 5.906022 4.954905 3.311047 16 17 18 19 16 O 0.000000 17 O 2.644352 0.000000 18 H 3.115004 4.488684 0.000000 19 H 2.311841 3.519841 4.450921 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185593 1.730426 -0.386048 2 6 0 0.914567 0.773102 -0.178573 3 6 0 0.753285 -0.611572 -0.358344 4 6 0 -0.460749 -1.225374 -0.939429 5 1 0 2.274304 2.379307 0.336196 6 1 0 0.035749 2.439758 -1.197185 7 6 0 2.154342 1.302786 0.215975 8 6 0 1.845575 -1.458130 -0.071396 9 1 0 -0.717992 -2.195860 -0.497905 10 6 0 3.063824 -0.932133 0.354675 11 6 0 3.224821 0.455372 0.487620 12 1 0 1.740869 -2.533727 -0.205080 13 1 0 3.898854 -1.598024 0.567075 14 1 0 4.179765 0.866772 0.807440 15 16 0 -2.471581 -0.398860 0.077149 16 8 0 -1.969992 0.929892 -0.749301 17 8 0 -2.885165 -0.188180 1.465416 18 1 0 -0.323939 -1.389647 -2.019536 19 1 0 -0.561485 2.272611 0.498826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0433614 0.5905832 0.5245779 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 330.3763497946 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997438 0.068061 0.022013 0.000002 Ang= 8.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.919942996441E-01 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -V/T= 1.0027 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 -0.041932997 -0.012003629 0.004703652 2 6 -0.018401910 -0.007762232 -0.002071724 3 6 -0.016226291 -0.006224647 -0.009686484 4 6 -0.002654558 -0.016480427 0.043892714 5 1 0.000351933 -0.000069387 -0.000508190 6 1 -0.019731270 -0.011657904 -0.007651987 7 6 0.001553226 0.001100051 0.005556212 8 6 0.005743034 0.001033474 0.002416221 9 1 0.002496326 0.003825891 -0.003770596 10 6 -0.001963310 -0.000308532 -0.001346519 11 6 -0.000355123 -0.000612997 0.000197176 12 1 -0.000461589 0.000069680 0.000425815 13 1 0.000231893 0.000005360 0.000434108 14 1 0.000131590 -0.000098886 -0.000516413 15 16 0.039873295 0.032883981 -0.045771264 16 8 0.054518549 0.016016645 0.030507582 17 8 0.020920823 -0.004850139 -0.021970971 18 1 -0.019999104 0.014633690 0.009375998 19 1 -0.004094518 -0.009499993 -0.004215330 ------------------------------------------------------------------- Cartesian Forces: Max 0.054518549 RMS 0.016924093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093019289 RMS 0.019060091 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= -3.62D-02 DEPred=-2.20D-01 R= 1.64D-01 Trust test= 1.64D-01 RLast= 9.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00892 0.01390 0.01539 0.01850 Eigenvalues --- 0.02053 0.02070 0.02086 0.02127 0.02128 Eigenvalues --- 0.02149 0.02240 0.04935 0.05456 0.06344 Eigenvalues --- 0.09852 0.12691 0.15848 0.15939 0.15994 Eigenvalues --- 0.15995 0.15998 0.16000 0.19676 0.21999 Eigenvalues --- 0.22474 0.23627 0.24237 0.24471 0.24914 Eigenvalues --- 0.30751 0.31466 0.32426 0.32489 0.32739 Eigenvalues --- 0.32965 0.34015 0.34832 0.34948 0.34952 Eigenvalues --- 0.35014 0.40448 0.41180 0.43284 0.44506 Eigenvalues --- 0.45280 0.45829 0.46539 0.903521000.00000 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=-3.63626636D-02 EMin= 4.44172940D-03 Quartic linear search produced a step of -0.45002. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.15185104 RMS(Int)= 0.02311041 Iteration 2 RMS(Cart)= 0.04903992 RMS(Int)= 0.00157970 Iteration 3 RMS(Cart)= 0.00147925 RMS(Int)= 0.00095795 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00095794 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095794 Iteration 1 RMS(Cart)= 0.00004991 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78366 0.00483 0.02739 -0.03133 -0.00368 2.77997 R2 2.07877 -0.00478 0.00939 -0.02408 -0.01470 2.06408 R3 3.75903 -0.09302 0.00000 0.00000 0.00000 3.75903 R4 2.08578 -0.00645 0.00695 -0.02144 -0.01449 2.07129 R5 2.65616 0.01642 -0.00071 0.02572 0.02521 2.68137 R6 2.65456 0.00548 0.00140 0.00547 0.00693 2.66149 R7 2.79545 -0.01845 0.00948 -0.04836 -0.03899 2.75645 R8 2.66719 0.00480 -0.00212 0.00992 0.00781 2.67501 R9 2.07264 -0.00532 0.00965 -0.02521 -0.01556 2.05708 R10 4.53534 -0.04325 0.00000 0.00000 0.00000 4.53534 R11 2.08070 -0.01225 0.00725 -0.02910 -0.02185 2.05885 R12 2.05949 -0.00012 0.00000 -0.00014 -0.00014 2.05935 R13 2.63061 -0.00192 0.00122 -0.00541 -0.00420 2.62641 R14 2.63367 -0.00442 -0.00035 -0.00633 -0.00674 2.62693 R15 2.05776 -0.00011 -0.00007 0.00001 -0.00006 2.05770 R16 2.65153 -0.00479 -0.00264 -0.00367 -0.00640 2.64513 R17 2.05781 0.00024 -0.00012 0.00051 0.00039 2.05820 R18 2.05577 -0.00006 0.00034 -0.00072 -0.00038 2.05539 R19 3.10525 -0.06236 0.03744 -0.13753 -0.10011 3.00513 R20 2.76619 -0.02654 0.00015 -0.01294 -0.01279 2.75340 A1 1.95265 0.02142 -0.00037 0.02110 0.02183 1.97449 A2 2.01989 0.01799 0.05675 -0.00624 0.05076 2.07064 A3 2.04955 -0.01501 -0.05437 0.07856 0.02476 2.07431 A4 1.88110 -0.04296 -0.02435 -0.08590 -0.10972 1.77138 A5 1.92082 0.00331 -0.00533 0.02511 0.01896 1.93978 A6 1.60940 0.00896 0.02995 -0.05615 -0.02948 1.57992 A7 2.13710 0.03351 0.01033 0.08192 0.09302 2.23012 A8 2.04166 -0.02567 -0.00232 -0.07430 -0.07715 1.96451 A9 2.10442 -0.00785 -0.00817 -0.00758 -0.01588 2.08854 A10 2.15696 0.01752 -0.00518 0.05730 0.05253 2.20949 A11 2.06698 -0.00447 0.00606 -0.01484 -0.00879 2.05819 A12 2.05569 -0.01220 0.00063 -0.04130 -0.04104 2.01465 A13 1.98395 -0.00045 -0.02137 0.05232 0.02871 2.01266 A14 1.92332 0.02401 -0.00443 0.07633 0.06963 1.99296 A15 1.86714 0.00029 -0.00615 0.03562 0.02594 1.89308 A16 2.09508 -0.00300 -0.00295 -0.00418 -0.00727 2.08782 A17 2.09897 0.00646 0.00444 0.01262 0.01715 2.11612 A18 2.08879 -0.00333 -0.00133 -0.00809 -0.00955 2.07924 A19 2.10862 0.00606 0.00002 0.01480 0.01486 2.12347 A20 2.08642 -0.00348 0.00060 -0.00941 -0.00888 2.07754 A21 2.08792 -0.00248 -0.00052 -0.00516 -0.00575 2.08217 A22 2.09726 -0.00007 -0.00205 -0.00173 -0.00384 2.09342 A23 2.09340 0.00028 0.00103 0.00148 0.00253 2.09593 A24 2.09235 -0.00014 0.00110 0.00036 0.00147 2.09382 A25 2.08892 0.00031 0.00024 -0.00262 -0.00238 2.08653 A26 2.09692 0.00000 0.00017 0.00112 0.00128 2.09820 A27 2.09733 -0.00030 -0.00041 0.00154 0.00112 2.09845 A28 2.03404 0.00134 -0.05291 0.10414 0.05123 2.08527 A29 2.10296 -0.02413 0.04319 -0.08034 -0.03651 2.06645 D1 -2.05434 -0.00542 -0.09023 0.06047 -0.02978 -2.08412 D2 1.08972 -0.00423 -0.07826 0.03948 -0.03887 1.05085 D3 0.10939 -0.03162 -0.07583 -0.04459 -0.12191 -0.01252 D4 -3.02974 -0.03043 -0.06386 -0.06559 -0.13100 3.12245 D5 1.98320 -0.01741 -0.03868 -0.07004 -0.10689 1.87631 D6 -1.15593 -0.01622 -0.02671 -0.09103 -0.11598 -1.27191 D7 0.71005 -0.03292 -0.13689 -0.00907 -0.14728 0.56277 D8 2.91060 -0.02645 -0.11475 -0.05678 -0.17325 2.73735 D9 -1.41979 -0.02702 -0.11488 -0.06499 -0.17633 -1.59612 D10 0.14746 -0.01874 -0.04429 -0.05026 -0.09560 0.05186 D11 -3.08681 -0.00839 -0.01197 -0.03752 -0.04954 -3.13635 D12 -2.99669 -0.01999 -0.05657 -0.02861 -0.08601 -3.08270 D13 0.05223 -0.00964 -0.02425 -0.01587 -0.03995 0.01228 D14 -0.02077 0.00185 -0.00065 0.01735 0.01607 -0.00470 D15 3.09260 0.00725 0.01104 0.03166 0.04191 3.13450 D16 3.12324 0.00295 0.01075 -0.00337 0.00763 3.13087 D17 -0.04658 0.00835 0.02245 0.01095 0.03347 -0.01311 D18 -2.53076 0.00276 -0.00754 -0.01574 -0.02186 -2.55262 D19 1.65684 -0.01458 0.01669 -0.15198 -0.13633 1.52052 D20 0.70295 -0.00790 -0.03973 -0.02967 -0.06837 0.63458 D21 -1.39264 -0.02524 -0.01550 -0.16591 -0.18283 -1.57547 D22 -0.02193 0.00412 0.00993 0.00939 0.01959 -0.00234 D23 -3.14070 -0.00088 -0.00172 -0.00209 -0.00331 3.13917 D24 3.03241 0.01545 0.04029 0.02661 0.06540 3.09781 D25 -0.08635 0.01045 0.02864 0.01513 0.04250 -0.04386 D26 0.00938 -0.00172 -0.00576 -0.00014 -0.00586 0.00353 D27 -3.12557 -0.00314 -0.00754 -0.00688 -0.01439 -3.13996 D28 3.12285 0.00366 0.00590 0.01418 0.01989 -3.14044 D29 -0.01210 0.00224 0.00411 0.00744 0.01136 -0.00075 D30 -0.01443 0.00217 0.00639 0.00119 0.00726 -0.00718 D31 -3.13594 -0.00163 -0.00361 -0.00463 -0.00835 3.13890 D32 3.10431 0.00716 0.01805 0.01262 0.03018 3.13449 D33 -0.01719 0.00337 0.00805 0.00681 0.01458 -0.00261 D34 0.02089 -0.00332 -0.00857 -0.00572 -0.01427 0.00661 D35 -3.12735 -0.00189 -0.00678 0.00102 -0.00574 -3.13308 D36 -3.14078 0.00048 0.00142 0.00010 0.00132 -3.13946 D37 -0.00583 0.00191 0.00321 0.00684 0.00986 0.00403 D38 1.30245 -0.03829 -0.27986 0.15511 -0.12476 1.17769 Item Value Threshold Converged? Maximum Force 0.062400 0.000450 NO RMS Force 0.015749 0.000300 NO Maximum Displacement 0.721830 0.001800 NO RMS Displacement 0.189138 0.001200 NO Predicted change in Energy=-2.841298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189883 1.823996 -0.041631 2 6 0 0.905317 0.843569 0.016915 3 6 0 0.829148 -0.558094 -0.190138 4 6 0 -0.357285 -1.318166 -0.567412 5 1 0 2.207245 2.516237 0.459215 6 1 0 -0.040017 2.589539 -0.806171 7 6 0 2.147811 1.438343 0.310245 8 6 0 2.022489 -1.310896 -0.076058 9 1 0 -0.418642 -2.322222 -0.151391 10 6 0 3.238753 -0.709333 0.225993 11 6 0 3.304819 0.675737 0.417025 12 1 0 1.984339 -2.388295 -0.229126 13 1 0 4.140896 -1.313752 0.310040 14 1 0 4.255397 1.152301 0.645724 15 16 0 -2.444546 -0.275972 -0.004228 16 8 0 -2.021695 1.182296 -0.477035 17 8 0 -2.591499 -0.553950 1.418476 18 1 0 -0.525337 -1.379074 -1.642147 19 1 0 -0.555582 2.264839 0.892882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471097 0.000000 3 C 2.595156 1.418920 0.000000 4 C 3.190243 2.570740 1.458653 0.000000 5 H 2.544851 2.165286 3.431082 4.725826 0.000000 6 H 1.092263 2.149311 3.323032 3.927827 2.580070 7 C 2.395278 1.408399 2.444385 3.826765 1.089761 8 C 3.837098 2.428670 1.415552 2.429981 3.868799 9 H 4.153974 3.435612 2.161164 1.088562 5.538846 10 C 4.271407 2.810719 2.449946 3.732514 3.394511 11 C 3.706994 2.438415 2.831949 4.284364 2.143336 12 H 4.744026 3.416104 2.164629 2.596693 4.957614 13 H 5.359551 3.899863 3.433493 4.582966 4.293027 14 H 4.547982 3.422535 3.919604 5.371382 2.467799 15 S 3.081358 3.532053 3.291082 2.400000 5.445215 16 O 1.989193 2.987662 3.352398 3.005118 4.532096 17 O 3.681616 4.018104 3.780011 3.085367 5.777039 18 H 3.596365 3.120802 2.148713 1.089499 5.201555 19 H 1.096081 2.218457 3.325562 3.874236 2.807931 6 7 8 9 10 6 H 0.000000 7 C 2.712605 0.000000 8 C 4.472180 2.779075 0.000000 9 H 4.969658 4.576204 2.643402 0.000000 10 C 4.764268 2.410346 1.390112 4.015017 0.000000 11 C 4.043114 1.389834 2.415412 4.814044 1.399742 12 H 5.404612 3.867920 1.088886 2.405146 2.144667 13 H 5.827662 3.398003 2.153307 4.692475 1.089151 14 H 4.756493 2.153203 3.402086 5.878294 2.162272 15 S 3.825705 4.911976 4.585916 2.883242 5.704444 16 O 2.452695 4.250899 4.767831 3.867489 5.634254 17 O 4.619593 5.259132 4.908715 3.211320 5.952982 18 H 4.084640 4.346883 2.991437 1.767277 4.255217 19 H 1.804998 2.886328 4.513444 4.706420 4.866971 11 12 13 14 15 11 C 0.000000 12 H 3.398451 0.000000 13 H 2.160680 2.469024 0.000000 14 H 1.087664 4.296380 2.491428 0.000000 15 S 5.842808 4.911976 6.674114 6.881252 0.000000 16 O 5.424730 5.372046 6.695317 6.376783 1.590249 17 O 6.105867 5.197856 6.865208 7.098480 1.457036 18 H 4.809629 3.051824 5.058561 5.873468 2.753720 19 H 4.201711 5.418648 5.933205 4.944121 3.290701 16 17 18 19 16 O 0.000000 17 O 2.632905 0.000000 18 H 3.187035 3.783817 0.000000 19 H 2.279926 3.516643 4.439075 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216494 1.746955 -0.167471 2 6 0 0.852237 0.739529 -0.083597 3 6 0 0.739419 -0.664003 -0.258822 4 6 0 -0.465923 -1.400894 -0.621878 5 1 0 2.197059 2.386895 0.323960 6 1 0 -0.044797 2.490579 -0.948868 7 6 0 2.109421 1.307822 0.199460 8 6 0 1.912166 -1.445265 -0.124356 9 1 0 -0.554721 -2.393197 -0.183226 10 6 0 3.143291 -0.869295 0.167195 11 6 0 3.245604 0.517554 0.326754 12 1 0 1.845826 -2.524499 -0.252905 13 1 0 4.028935 -1.495259 0.267460 14 1 0 4.207981 0.973943 0.547103 15 16 0 -2.526042 -0.291301 -0.088291 16 8 0 -2.063731 1.144085 -0.593095 17 8 0 -2.683308 -0.532676 1.339980 18 1 0 -0.633258 -1.481913 -1.695397 19 1 0 -0.572365 2.218572 0.755744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1029234 0.6027210 0.5137613 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 330.9247796496 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.025756 -0.008140 -0.006979 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546531406456E-01 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0016 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 -0.052949055 -0.011441518 -0.005294881 2 6 -0.014002350 -0.015756283 -0.003891459 3 6 -0.007440323 0.006346201 0.000185528 4 6 -0.042583786 0.022057608 0.004974961 5 1 0.000718448 0.000705938 0.000390487 6 1 -0.014981710 -0.005971205 -0.008300492 7 6 0.002816000 0.001470229 0.002598137 8 6 0.004458369 0.001273648 0.002820693 9 1 -0.005524350 0.006557646 0.003392962 10 6 -0.000994555 -0.002124386 -0.000492404 11 6 0.000470803 0.001728613 0.000401151 12 1 -0.000332924 -0.000620874 -0.000187387 13 1 0.000386279 -0.000131756 0.000023165 14 1 0.000184155 0.000108999 -0.000047540 15 16 0.059052058 -0.008098758 -0.009589727 16 8 0.073167661 0.004076493 0.021472986 17 8 0.003773589 0.002811556 -0.011637186 18 1 -0.003335883 0.004274934 0.004045194 19 1 -0.002882425 -0.007267086 -0.000864190 ------------------------------------------------------------------- Cartesian Forces: Max 0.073167661 RMS 0.016782838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083968267 RMS 0.012420211 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= -3.73D-02 DEPred=-2.84D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 5.0454D-01 1.6665D+00 Trust test= 1.31D+00 RLast= 5.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00924 0.01343 0.01498 0.01716 Eigenvalues --- 0.02010 0.02058 0.02073 0.02087 0.02126 Eigenvalues --- 0.02131 0.02149 0.04106 0.05270 0.05956 Eigenvalues --- 0.10177 0.12913 0.15755 0.15918 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.18710 0.22000 Eigenvalues --- 0.22461 0.22713 0.23566 0.24490 0.24932 Eigenvalues --- 0.29193 0.30779 0.32327 0.32457 0.32593 Eigenvalues --- 0.32811 0.33224 0.34832 0.34947 0.34951 Eigenvalues --- 0.35014 0.35707 0.41140 0.41830 0.44933 Eigenvalues --- 0.45581 0.45848 0.46571 0.898251000.00000 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=-1.67791903D-02 EMin= 4.95921258D-03 Quartic linear search produced a step of 0.04388. Iteration 1 RMS(Cart)= 0.12061250 RMS(Int)= 0.01640373 Iteration 2 RMS(Cart)= 0.03707459 RMS(Int)= 0.00319346 Iteration 3 RMS(Cart)= 0.00201169 RMS(Int)= 0.00253537 Iteration 4 RMS(Cart)= 0.00000695 RMS(Int)= 0.00253537 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00253537 Iteration 1 RMS(Cart)= 0.00018822 RMS(Int)= 0.00002450 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77997 -0.00292 -0.00016 -0.01620 -0.01736 2.76261 R2 2.06408 -0.00043 -0.00064 -0.00598 -0.00662 2.05745 R3 3.75903 -0.08397 0.00000 0.00000 0.00000 3.75903 R4 2.07129 -0.00270 -0.00064 -0.01232 -0.01295 2.05834 R5 2.68137 -0.00970 0.00111 -0.01763 -0.01728 2.66409 R6 2.66149 0.00533 0.00030 0.01271 0.01284 2.67433 R7 2.75645 -0.00674 -0.00171 -0.02868 -0.03000 2.72645 R8 2.67501 0.00347 0.00034 0.00939 0.00965 2.68465 R9 2.05708 -0.00444 -0.00068 -0.01826 -0.01895 2.03814 R10 4.53534 -0.06716 0.00000 0.00000 0.00000 4.53534 R11 2.05885 -0.00371 -0.00096 -0.01670 -0.01766 2.04119 R12 2.05935 0.00079 -0.00001 0.00222 0.00222 2.06157 R13 2.62641 0.00011 -0.00018 -0.00045 -0.00054 2.62587 R14 2.62693 -0.00085 -0.00030 -0.00278 -0.00290 2.62403 R15 2.05770 0.00065 0.00000 0.00185 0.00185 2.05955 R16 2.64513 0.00132 -0.00028 0.00294 0.00294 2.64807 R17 2.05820 0.00039 0.00002 0.00122 0.00123 2.05943 R18 2.05539 0.00020 -0.00002 0.00042 0.00040 2.05579 R19 3.00513 -0.02470 -0.00439 -0.09217 -0.09647 2.90867 R20 2.75340 -0.01228 -0.00056 -0.01634 -0.01690 2.73650 A1 1.97449 0.00982 0.00096 0.07848 0.07349 2.04798 A2 2.07064 -0.00164 0.00223 -0.03507 -0.03545 2.03519 A3 2.07431 -0.00043 0.00109 0.01934 0.01394 2.08825 A4 1.77138 -0.01146 -0.00481 -0.11615 -0.11810 1.65328 A5 1.93978 0.00251 0.00083 0.06449 0.05573 1.99551 A6 1.57992 -0.00331 -0.00129 -0.05910 -0.05811 1.52181 A7 2.23012 0.00035 0.00408 0.01445 0.01552 2.24564 A8 1.96451 -0.00080 -0.00339 -0.01441 -0.01592 1.94859 A9 2.08854 0.00045 -0.00070 0.00017 0.00003 2.08857 A10 2.20949 -0.00565 0.00230 -0.01181 -0.01073 2.19876 A11 2.05819 0.00069 -0.00039 -0.00165 -0.00204 2.05615 A12 2.01465 0.00493 -0.00180 0.01314 0.01252 2.02717 A13 2.01266 0.00594 0.00126 0.07219 0.06491 2.07756 A14 1.99296 0.00335 0.00306 0.06138 0.05581 2.04877 A15 1.89308 0.00183 0.00114 0.06215 0.05239 1.94547 A16 2.08782 0.00079 -0.00032 0.00369 0.00357 2.09139 A17 2.11612 -0.00011 0.00075 0.00191 0.00217 2.11830 A18 2.07924 -0.00068 -0.00042 -0.00562 -0.00583 2.07341 A19 2.12347 0.00059 0.00065 0.00449 0.00482 2.12829 A20 2.07754 -0.00063 -0.00039 -0.00454 -0.00481 2.07273 A21 2.08217 0.00004 -0.00025 0.00005 -0.00008 2.08209 A22 2.09342 -0.00075 -0.00017 -0.00239 -0.00248 2.09094 A23 2.09593 0.00048 0.00011 0.00190 0.00196 2.09790 A24 2.09382 0.00027 0.00006 0.00048 0.00050 2.09432 A25 2.08653 -0.00088 -0.00010 -0.00269 -0.00280 2.08373 A26 2.09820 0.00043 0.00006 0.00125 0.00129 2.09950 A27 2.09845 0.00045 0.00005 0.00146 0.00150 2.09995 A28 2.08527 -0.00316 0.00225 0.00722 0.00947 2.09474 A29 2.06645 -0.00013 -0.00160 -0.01671 -0.02051 2.04594 D1 -2.08412 0.01063 -0.00131 0.19394 0.19573 -1.88839 D2 1.05085 0.01161 -0.00171 0.23106 0.23260 1.28345 D3 -0.01252 0.00189 -0.00535 0.07282 0.06613 0.05361 D4 3.12245 0.00287 -0.00575 0.10994 0.10300 -3.05774 D5 1.87631 -0.00421 -0.00469 -0.02014 -0.02794 1.84837 D6 -1.27191 -0.00322 -0.00509 0.01699 0.00893 -1.26297 D7 0.56277 0.00014 -0.00646 0.00617 -0.00219 0.56057 D8 2.73735 0.00266 -0.00760 -0.00710 -0.01540 2.72195 D9 -1.59612 0.00345 -0.00774 0.03528 0.02804 -1.56808 D10 0.05186 0.00293 -0.00419 0.06833 0.06399 0.11585 D11 -3.13635 0.00227 -0.00217 0.05984 0.05791 -3.07844 D12 -3.08270 0.00189 -0.00377 0.02892 0.02460 -3.05810 D13 0.01228 0.00122 -0.00175 0.02042 0.01851 0.03080 D14 -0.00470 -0.00095 0.00070 -0.02888 -0.02793 -0.03263 D15 3.13450 -0.00168 0.00184 -0.04260 -0.04045 3.09405 D16 3.13087 -0.00005 0.00033 0.00496 0.00527 3.13614 D17 -0.01311 -0.00078 0.00147 -0.00876 -0.00725 -0.02036 D18 -2.55262 0.00619 -0.00096 0.13520 0.13734 -2.41528 D19 1.52052 -0.00495 -0.00598 -0.07635 -0.08516 1.43536 D20 0.63458 0.00693 -0.00300 0.14384 0.14366 0.77824 D21 -1.57547 -0.00421 -0.00802 -0.06771 -0.07883 -1.65431 D22 -0.00234 -0.00086 0.00086 -0.01848 -0.01752 -0.01986 D23 3.13917 -0.00011 -0.00015 -0.00389 -0.00405 3.13513 D24 3.09781 -0.00172 0.00287 -0.02665 -0.02358 3.07423 D25 -0.04386 -0.00097 0.00186 -0.01206 -0.01011 -0.05397 D26 0.00353 -0.00009 -0.00026 -0.00588 -0.00613 -0.00260 D27 -3.13996 0.00024 -0.00063 0.00243 0.00174 -3.13823 D28 -3.14044 -0.00082 0.00087 -0.01953 -0.01851 3.12423 D29 -0.00075 -0.00049 0.00050 -0.01121 -0.01065 -0.01139 D30 -0.00718 0.00001 0.00032 0.00423 0.00452 -0.00266 D31 3.13890 0.00035 -0.00037 0.00804 0.00761 -3.13667 D32 3.13449 -0.00075 0.00132 -0.01039 -0.00902 3.12547 D33 -0.00261 -0.00040 0.00064 -0.00659 -0.00593 -0.00854 D34 0.00661 0.00046 -0.00063 0.00814 0.00743 0.01404 D35 -3.13308 0.00013 -0.00025 -0.00017 -0.00043 -3.13351 D36 -3.13946 0.00012 0.00006 0.00435 0.00435 -3.13511 D37 0.00403 -0.00022 0.00043 -0.00397 -0.00351 0.00051 D38 1.17769 -0.00560 -0.00547 -0.31446 -0.31993 0.85776 Item Value Threshold Converged? Maximum Force 0.024733 0.000450 NO RMS Force 0.004670 0.000300 NO Maximum Displacement 1.021441 0.001800 NO RMS Displacement 0.145800 0.001200 NO Predicted change in Energy=-1.159348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185499 1.831870 -0.091160 2 6 0 0.887681 0.840690 -0.036094 3 6 0 0.812481 -0.551457 -0.245229 4 6 0 -0.348754 -1.279356 -0.696124 5 1 0 2.188288 2.508572 0.469215 6 1 0 -0.192416 2.514796 -0.939073 7 6 0 2.126015 1.430856 0.311772 8 6 0 1.995724 -1.314823 -0.056889 9 1 0 -0.585505 -2.225040 -0.234748 10 6 0 3.201740 -0.725110 0.297947 11 6 0 3.272332 0.662964 0.476552 12 1 0 1.953658 -2.393275 -0.208476 13 1 0 4.093356 -1.337552 0.430640 14 1 0 4.214548 1.134613 0.747200 15 16 0 -2.357230 -0.256801 0.128742 16 8 0 -2.020878 1.140276 -0.422782 17 8 0 -2.050976 -0.585226 1.505450 18 1 0 -0.541254 -1.298785 -1.758807 19 1 0 -0.571583 2.259891 0.833044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461912 0.000000 3 C 2.588426 1.409776 0.000000 4 C 3.173698 2.541457 1.442778 0.000000 5 H 2.531169 2.174568 3.430314 4.705634 0.000000 6 H 1.088757 2.187375 3.300476 3.805135 2.766056 7 C 2.380392 1.415195 2.442373 3.805993 1.090935 8 C 3.828915 2.423722 1.420656 2.430320 3.864223 9 H 4.079110 3.407117 2.180677 1.078536 5.531418 10 C 4.261800 2.813926 2.456371 3.728454 3.393098 11 C 3.693946 2.445598 2.836662 4.273176 2.140438 12 H 4.737257 3.409480 2.167009 2.603789 4.954031 13 H 5.350338 3.903707 3.440769 4.583157 4.292254 14 H 4.533148 3.430449 3.924514 5.360425 2.463893 15 S 3.021145 3.429447 3.205268 2.400000 5.331505 16 O 1.989193 2.949406 3.304755 2.953868 4.514972 17 O 3.445506 3.611827 3.356397 2.868154 5.349460 18 H 3.564913 3.096280 2.163796 1.080152 5.187528 19 H 1.089227 2.213364 3.313907 3.861900 2.794835 6 7 8 9 10 6 H 0.000000 7 C 2.848624 0.000000 8 C 4.498020 2.773381 0.000000 9 H 4.807977 4.584387 2.742785 0.000000 10 C 4.852576 2.409473 1.388577 4.108136 0.000000 11 C 4.175853 1.389551 2.413696 4.871285 1.401296 12 H 5.406345 3.863203 1.089865 2.544866 2.144050 13 H 5.923220 3.398329 2.153663 4.808546 1.089804 14 H 4.916274 2.153910 3.401394 5.940707 2.164758 15 S 3.675377 4.793868 4.483534 2.673032 5.581227 16 O 2.345024 4.221461 4.721703 3.663469 5.592393 17 O 4.363493 4.789228 4.398749 2.804440 5.391535 18 H 3.916255 4.341953 3.055002 1.784002 4.309216 19 H 1.830067 2.869853 4.490170 4.610312 4.840922 11 12 13 14 15 11 C 0.000000 12 H 3.398347 0.000000 13 H 2.162927 2.470087 0.000000 14 H 1.087877 4.297783 2.495295 0.000000 15 S 5.714797 4.823068 6.547460 6.745872 0.000000 16 O 5.390241 5.322485 6.652204 6.344244 1.539200 17 O 5.563650 4.716320 6.282836 6.541374 1.448095 18 H 4.836189 3.134648 5.125894 5.900775 2.818926 19 H 4.177672 5.395698 5.904674 4.917384 3.165172 16 17 18 19 16 O 0.000000 17 O 2.587729 0.000000 18 H 3.150122 3.666579 0.000000 19 H 2.220607 3.276495 4.402589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281045 1.756581 -0.218447 2 6 0 0.776245 0.748848 -0.156820 3 6 0 0.678164 -0.643802 -0.352709 4 6 0 -0.495803 -1.357129 -0.793815 5 1 0 2.104789 2.400265 0.329534 6 1 0 -0.279287 2.431591 -1.072702 7 6 0 2.024816 1.322265 0.182356 8 6 0 1.849514 -1.424286 -0.160229 9 1 0 -0.746450 -2.294543 -0.322998 10 6 0 3.065783 -0.850736 0.186003 11 6 0 3.159108 0.537630 0.351413 12 1 0 1.789750 -2.503290 -0.301596 13 1 0 3.947816 -1.476157 0.322165 14 1 0 4.109492 0.996588 0.615237 15 16 0 -2.485396 -0.294794 0.026530 16 8 0 -2.128164 1.091494 -0.538914 17 8 0 -2.180748 -0.615239 1.405472 18 1 0 -0.691446 -1.383376 -1.855777 19 1 0 -0.657727 2.199351 0.702683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691935 0.6466909 0.5513413 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 334.7065567613 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.007028 -0.014236 -0.007606 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468915533385E-01 A.U. after 19 cycles NFock= 18 Conv=0.96D-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 -0.059128649 -0.017495206 -0.011345868 2 6 -0.004833865 -0.002618689 0.000449442 3 6 -0.000575722 -0.000537921 -0.002935751 4 6 -0.053187295 0.021434328 0.012627395 5 1 -0.000069863 -0.000098345 -0.000339020 6 1 -0.007152247 -0.004771402 -0.003774752 7 6 0.004248435 -0.000203576 0.004565016 8 6 0.005442553 0.000556101 0.002556625 9 1 0.004626368 -0.000868429 0.000392250 10 6 -0.002695215 -0.003966877 -0.001176731 11 6 -0.001916230 0.004339358 0.000112744 12 1 -0.000903783 -0.000116485 0.000099539 13 1 -0.000035707 0.000148564 0.000094313 14 1 -0.000050652 -0.000089002 -0.000420018 15 16 0.056726012 -0.024532261 -0.019903147 16 8 0.066001989 0.023847513 0.011421272 17 8 -0.006778507 0.002740338 0.003156772 18 1 -0.001311801 0.003759713 0.002254743 19 1 0.001594179 -0.001527724 0.002165174 ------------------------------------------------------------------- Cartesian Forces: Max 0.066001989 RMS 0.017278704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074689587 RMS 0.010552436 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= -7.76D-03 DEPred=-1.16D-02 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 8.4853D-01 1.7188D+00 Trust test= 6.69D-01 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00850 0.01397 0.01506 0.01776 Eigenvalues --- 0.02053 0.02068 0.02083 0.02126 0.02128 Eigenvalues --- 0.02149 0.02657 0.04215 0.04426 0.06761 Eigenvalues --- 0.09677 0.12367 0.15775 0.15984 0.15998 Eigenvalues --- 0.15999 0.16000 0.16462 0.18801 0.21999 Eigenvalues --- 0.22476 0.23018 0.23691 0.24480 0.24890 Eigenvalues --- 0.28668 0.30157 0.32412 0.32464 0.32544 Eigenvalues --- 0.32814 0.33578 0.34811 0.34917 0.34952 Eigenvalues --- 0.35015 0.35269 0.41108 0.41916 0.44645 Eigenvalues --- 0.45613 0.45835 0.46642 0.895111000.00000 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=-1.10612201D-02 EMin= 4.84433546D-03 Quartic linear search produced a step of -0.09033. Iteration 1 RMS(Cart)= 0.10406861 RMS(Int)= 0.01192912 Iteration 2 RMS(Cart)= 0.01417647 RMS(Int)= 0.00110940 Iteration 3 RMS(Cart)= 0.00028633 RMS(Int)= 0.00107490 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00107490 Iteration 1 RMS(Cart)= 0.00008154 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76261 -0.00122 0.00157 -0.00810 -0.00696 2.75566 R2 2.05745 -0.00001 0.00060 -0.00057 0.00003 2.05749 R3 3.75903 -0.07469 0.00000 0.00000 0.00000 3.75903 R4 2.05834 0.00067 0.00117 -0.00423 -0.00306 2.05528 R5 2.66409 0.00147 0.00156 -0.01299 -0.01176 2.65233 R6 2.67433 0.00283 -0.00116 0.01424 0.01301 2.68734 R7 2.72645 0.00319 0.00271 -0.00627 -0.00340 2.72305 R8 2.68465 0.00226 -0.00087 0.00987 0.00896 2.69362 R9 2.03814 -0.00009 0.00171 -0.00956 -0.00785 2.03029 R10 4.53534 -0.05668 0.00000 0.00000 0.00000 4.53534 R11 2.04119 -0.00205 0.00160 -0.01381 -0.01221 2.02898 R12 2.06157 -0.00015 -0.00020 0.00127 0.00107 2.06264 R13 2.62587 -0.00268 0.00005 -0.00435 -0.00426 2.62161 R14 2.62403 -0.00253 0.00026 -0.00586 -0.00553 2.61850 R15 2.05955 0.00014 -0.00017 0.00165 0.00149 2.06103 R16 2.64807 0.00311 -0.00027 0.00787 0.00772 2.65578 R17 2.05943 -0.00010 -0.00011 0.00059 0.00047 2.05991 R18 2.05579 -0.00019 -0.00004 -0.00001 -0.00004 2.05574 R19 2.90867 -0.00171 0.00871 -0.05476 -0.04605 2.86261 R20 2.73650 0.00095 0.00153 -0.01019 -0.00866 2.72784 A1 2.04798 0.00047 -0.00664 0.04755 0.03520 2.08318 A2 2.03519 -0.00593 0.00320 -0.04590 -0.04399 1.99120 A3 2.08825 0.00204 -0.00126 0.00849 0.00327 2.09152 A4 1.65328 -0.00155 0.01067 -0.12356 -0.11245 1.54082 A5 1.99551 0.00144 -0.00503 0.05740 0.04730 2.04281 A6 1.52181 0.00117 0.00525 -0.02134 -0.01471 1.50710 A7 2.24564 -0.00109 -0.00140 0.00026 -0.00239 2.24326 A8 1.94859 0.00057 0.00144 -0.00190 0.00032 1.94891 A9 2.08857 0.00056 0.00000 0.00217 0.00243 2.09100 A10 2.19876 0.00029 0.00097 -0.01337 -0.01298 2.18578 A11 2.05615 -0.00127 0.00018 -0.00266 -0.00247 2.05367 A12 2.02717 0.00094 -0.00113 0.01672 0.01606 2.04323 A13 2.07756 -0.00540 -0.00586 0.00590 -0.00096 2.07661 A14 2.04877 0.00108 -0.00504 0.03585 0.02982 2.07859 A15 1.94547 0.00312 -0.00473 0.04218 0.03628 1.98175 A16 2.09139 0.00010 -0.00032 0.00254 0.00226 2.09365 A17 2.11830 -0.00047 -0.00020 -0.00034 -0.00076 2.11753 A18 2.07341 0.00037 0.00053 -0.00198 -0.00141 2.07200 A19 2.12829 0.00043 -0.00044 0.00351 0.00295 2.13124 A20 2.07273 -0.00108 0.00043 -0.00742 -0.00694 2.06579 A21 2.08209 0.00066 0.00001 0.00400 0.00406 2.08615 A22 2.09094 0.00055 0.00022 -0.00080 -0.00054 2.09040 A23 2.09790 -0.00015 -0.00018 0.00151 0.00131 2.09921 A24 2.09432 -0.00040 -0.00005 -0.00069 -0.00076 2.09357 A25 2.08373 0.00020 0.00025 -0.00168 -0.00143 2.08230 A26 2.09950 -0.00004 -0.00012 0.00119 0.00106 2.10056 A27 2.09995 -0.00016 -0.00014 0.00053 0.00038 2.10032 A28 2.09474 -0.00110 -0.00086 -0.01868 -0.01953 2.07520 A29 2.04594 -0.00175 0.00185 -0.00619 -0.00513 2.04080 D1 -1.88839 0.00958 -0.01768 0.22501 0.20857 -1.67983 D2 1.28345 0.00802 -0.02101 0.20403 0.18431 1.46775 D3 0.05361 0.00339 -0.00597 0.05935 0.05283 0.10644 D4 -3.05774 0.00183 -0.00930 0.03836 0.02857 -3.02917 D5 1.84837 0.00211 0.00252 0.00464 0.00580 1.85418 D6 -1.26297 0.00055 -0.00081 -0.01635 -0.01846 -1.28143 D7 0.56057 0.00889 0.00020 0.10717 0.10483 0.66540 D8 2.72195 0.00585 0.00139 0.06288 0.06562 2.78757 D9 -1.56808 0.00740 -0.00253 0.12108 0.11870 -1.44938 D10 0.11585 -0.00015 -0.00578 -0.04774 -0.05355 0.06229 D11 -3.07844 -0.00121 -0.00523 -0.03089 -0.03618 -3.11462 D12 -3.05810 0.00152 -0.00222 -0.02535 -0.02761 -3.08571 D13 0.03080 0.00045 -0.00167 -0.00850 -0.01023 0.02056 D14 -0.03263 0.00064 0.00252 0.01200 0.01451 -0.01812 D15 3.09405 0.00088 0.00365 0.02955 0.03326 3.12731 D16 3.13614 -0.00072 -0.00048 -0.00683 -0.00727 3.12887 D17 -0.02036 -0.00049 0.00065 0.01072 0.01148 -0.00889 D18 -2.41528 -0.00384 -0.01241 -0.10362 -0.11569 -2.53098 D19 1.43536 -0.00336 0.00769 -0.24200 -0.23452 1.20084 D20 0.77824 -0.00273 -0.01298 -0.11973 -0.13249 0.64575 D21 -1.65431 -0.00225 0.00712 -0.25811 -0.25132 -1.90562 D22 -0.01986 -0.00008 0.00158 0.00199 0.00358 -0.01628 D23 3.13513 0.00000 0.00037 -0.00570 -0.00535 3.12978 D24 3.07423 -0.00106 0.00213 0.01633 0.01869 3.09292 D25 -0.05397 -0.00098 0.00091 0.00864 0.00976 -0.04421 D26 -0.00260 0.00012 0.00055 -0.00614 -0.00561 -0.00821 D27 -3.13823 -0.00012 -0.00016 -0.01253 -0.01270 3.13226 D28 3.12423 0.00035 0.00167 0.01126 0.01294 3.13718 D29 -0.01139 0.00011 0.00096 0.00488 0.00585 -0.00554 D30 -0.00266 -0.00026 -0.00041 0.00257 0.00221 -0.00044 D31 -3.13667 0.00005 -0.00069 -0.00057 -0.00127 -3.13794 D32 3.12547 -0.00035 0.00081 0.01022 0.01116 3.13663 D33 -0.00854 -0.00005 0.00054 0.00707 0.00768 -0.00086 D34 0.01404 0.00026 -0.00067 -0.00058 -0.00127 0.01277 D35 -3.13351 0.00049 0.00004 0.00581 0.00582 -3.12769 D36 -3.13511 -0.00004 -0.00039 0.00256 0.00221 -3.13291 D37 0.00051 0.00019 0.00032 0.00895 0.00930 0.00981 D38 0.85776 0.01871 0.02890 0.09417 0.12307 0.98084 Item Value Threshold Converged? Maximum Force 0.018712 0.000450 NO RMS Force 0.003238 0.000300 NO Maximum Displacement 0.445710 0.001800 NO RMS Displacement 0.106393 0.001200 NO Predicted change in Energy=-7.420134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171090 1.808917 -0.124317 2 6 0 0.899397 0.822706 -0.035532 3 6 0 0.836582 -0.559457 -0.271409 4 6 0 -0.328548 -1.272423 -0.730289 5 1 0 2.185610 2.494791 0.524524 6 1 0 -0.287319 2.389771 -1.037843 7 6 0 2.131172 1.418380 0.352034 8 6 0 2.028601 -1.317922 -0.082766 9 1 0 -0.503900 -2.269489 -0.370563 10 6 0 3.223116 -0.729501 0.300536 11 6 0 3.280372 0.658359 0.514219 12 1 0 1.989798 -2.394658 -0.252045 13 1 0 4.117843 -1.337909 0.432915 14 1 0 4.216354 1.131762 0.802754 15 16 0 -2.290730 -0.279588 0.231023 16 8 0 -1.968700 1.027588 -0.463455 17 8 0 -2.187726 -0.349366 1.669161 18 1 0 -0.679051 -1.110030 -1.732081 19 1 0 -0.600051 2.225172 0.784315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458230 0.000000 3 C 2.578029 1.403553 0.000000 4 C 3.144304 2.525886 1.440978 0.000000 5 H 2.538790 2.182630 3.432465 4.699728 0.000000 6 H 1.088775 2.206493 3.247849 3.675317 2.927011 7 C 2.383242 1.422078 2.444685 3.802902 1.091503 8 C 3.823283 2.420666 1.425400 2.444895 3.863966 9 H 4.099365 3.412208 2.175071 1.074381 5.543736 10 C 4.259660 2.814598 2.459997 3.737872 3.394503 11 C 3.693792 2.449138 2.841196 4.277969 2.138011 12 H 4.728192 3.404011 2.167544 2.619706 4.954606 13 H 5.348641 3.904625 3.445103 4.596491 4.293193 14 H 4.535158 3.435177 3.928983 5.365301 2.461540 15 S 2.996830 3.385707 3.179755 2.400000 5.274556 16 O 1.989193 2.907073 3.228808 2.837490 4.515205 17 O 3.455658 3.716189 3.599498 3.172686 5.340926 18 H 3.370931 3.017490 2.175737 1.073690 5.127697 19 H 1.087607 2.210748 3.306453 3.821114 2.810711 6 7 8 9 10 6 H 0.000000 7 C 2.953720 0.000000 8 C 4.474668 2.772530 0.000000 9 H 4.711781 4.589785 2.720638 0.000000 10 C 4.883060 2.410059 1.385650 4.088103 0.000000 11 C 4.258533 1.387298 2.414334 4.865783 1.405380 12 H 5.356632 3.863180 1.090652 2.499649 2.144567 13 H 5.955181 3.398607 2.152036 4.782669 1.090055 14 H 5.025281 2.152506 3.401670 5.935148 2.168650 15 S 3.570596 4.738244 4.453451 2.741236 5.532609 16 O 2.238863 4.198415 4.650243 3.609015 5.534076 17 O 4.294449 4.848983 4.667415 3.268427 5.594180 18 H 3.589433 4.316682 3.177237 1.796874 4.416247 19 H 1.856112 2.880514 4.496128 4.641656 4.856001 11 12 13 14 15 11 C 0.000000 12 H 3.402008 0.000000 13 H 2.166346 2.472744 0.000000 14 H 1.087853 4.301835 2.499151 0.000000 15 S 5.656600 4.798938 6.498509 6.682883 0.000000 16 O 5.352096 5.237001 6.591287 6.314192 1.514831 17 O 5.678864 5.032491 6.501209 6.629981 1.443510 18 H 4.883655 3.311122 5.267762 5.951134 2.672250 19 H 4.193512 5.396684 5.922631 4.938992 3.072190 16 17 18 19 16 O 0.000000 17 O 2.547945 0.000000 18 H 2.800361 3.797783 0.000000 19 H 2.205524 3.151494 4.178764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288735 1.717356 -0.343556 2 6 0 0.772315 0.728434 -0.193086 3 6 0 0.702242 -0.662481 -0.367450 4 6 0 -0.461100 -1.386987 -0.812586 5 1 0 2.062757 2.414748 0.311869 6 1 0 -0.385815 2.257183 -1.284084 7 6 0 2.002490 1.332067 0.187182 8 6 0 1.885035 -1.420267 -0.125524 9 1 0 -0.650079 -2.365492 -0.411202 10 6 0 3.077965 -0.823801 0.250206 11 6 0 3.142877 0.571843 0.402056 12 1 0 1.840347 -2.503240 -0.246736 13 1 0 3.965601 -1.432074 0.424351 14 1 0 4.077903 1.051003 0.684116 15 16 0 -2.430323 -0.337558 0.071076 16 8 0 -2.086903 0.934549 -0.676264 17 8 0 -2.350723 -0.343052 1.512379 18 1 0 -0.794348 -1.267475 -1.826228 19 1 0 -0.728737 2.177324 0.538327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0652890 0.6372865 0.5566471 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 334.5935852151 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 0.030919 0.005347 -0.002322 Ang= 3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.422280137348E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0012 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 -0.059437109 -0.027010817 -0.015870363 2 6 0.000393412 0.009861456 0.001217049 3 6 -0.003453286 -0.007583491 -0.007698010 4 6 -0.043134936 0.023024317 0.026969033 5 1 -0.001026065 -0.000664265 -0.000088877 6 1 -0.001795652 -0.002436829 -0.000537910 7 6 0.003565344 -0.002169528 0.004998607 8 6 0.004522892 -0.000908269 0.004717344 9 1 0.003697640 -0.001972200 -0.001821078 10 6 -0.003749178 -0.004267636 -0.001242224 11 6 -0.003132849 0.004719619 -0.000259367 12 1 -0.000459790 0.000412231 -0.000392782 13 1 -0.000066194 0.000431482 -0.000182078 14 1 -0.000064702 -0.000385396 -0.000355620 15 16 0.036876263 -0.027775463 -0.018500910 16 8 0.058401411 0.033619161 0.007028896 17 8 0.003128966 -0.002525989 0.000532145 18 1 0.000344913 0.002014611 -0.000512566 19 1 0.005388919 0.003617006 0.001998709 ------------------------------------------------------------------- Cartesian Forces: Max 0.059437109 RMS 0.016316852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062740235 RMS 0.008987699 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= -4.66D-03 DEPred=-7.42D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6628D+00 Trust test= 6.28D-01 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00955 0.01396 0.01560 0.01802 Eigenvalues --- 0.02053 0.02069 0.02082 0.02126 0.02128 Eigenvalues --- 0.02148 0.02544 0.04405 0.05246 0.07051 Eigenvalues --- 0.09353 0.12703 0.15976 0.15980 0.16000 Eigenvalues --- 0.16000 0.16057 0.16404 0.19108 0.21999 Eigenvalues --- 0.22510 0.23631 0.24296 0.24726 0.24974 Eigenvalues --- 0.29527 0.30311 0.32372 0.32479 0.32533 Eigenvalues --- 0.32803 0.34320 0.34863 0.34951 0.34984 Eigenvalues --- 0.35017 0.35574 0.41110 0.42072 0.44609 Eigenvalues --- 0.45770 0.45971 0.46567 0.894911000.00000 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=-6.24465611D-03 EMin= 4.08965856D-03 Quartic linear search produced a step of -0.11474. Iteration 1 RMS(Cart)= 0.12883444 RMS(Int)= 0.00876635 Iteration 2 RMS(Cart)= 0.01182187 RMS(Int)= 0.00090136 Iteration 3 RMS(Cart)= 0.00011555 RMS(Int)= 0.00089616 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00089616 Iteration 1 RMS(Cart)= 0.00024271 RMS(Int)= 0.00003311 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00003371 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75566 -0.00177 0.00080 -0.00793 -0.00827 2.74738 R2 2.05749 -0.00066 0.00000 -0.00208 -0.00208 2.05540 R3 3.75903 -0.06274 0.00000 0.00000 0.00000 3.75903 R4 2.05528 0.00093 0.00035 0.00107 0.00142 2.05670 R5 2.65233 0.00659 0.00135 0.00887 0.00927 2.66160 R6 2.68734 -0.00023 -0.00149 0.00601 0.00431 2.69164 R7 2.72305 -0.00424 0.00039 -0.01037 -0.00962 2.71344 R8 2.69362 0.00139 -0.00103 0.00721 0.00609 2.69971 R9 2.03029 0.00062 0.00090 -0.00203 -0.00113 2.02916 R10 4.53534 -0.05044 0.00000 0.00000 0.00000 4.53534 R11 2.02898 0.00067 0.00140 -0.00461 -0.00321 2.02577 R12 2.06264 -0.00072 -0.00012 -0.00129 -0.00141 2.06123 R13 2.62161 -0.00353 0.00049 -0.00895 -0.00836 2.61325 R14 2.61850 -0.00383 0.00063 -0.00985 -0.00901 2.60949 R15 2.06103 -0.00033 -0.00017 -0.00010 -0.00027 2.06076 R16 2.65578 0.00308 -0.00089 0.00879 0.00822 2.66400 R17 2.05991 -0.00032 -0.00005 -0.00057 -0.00063 2.05928 R18 2.05574 -0.00032 0.00001 -0.00084 -0.00083 2.05491 R19 2.86261 0.00943 0.00528 -0.00053 0.00476 2.86738 R20 2.72784 0.00088 0.00099 -0.00239 -0.00140 2.72644 A1 2.08318 0.00384 -0.00404 0.02657 0.02366 2.10684 A2 1.99120 -0.00060 0.00505 -0.02065 -0.02016 1.97105 A3 2.09152 -0.00546 -0.00038 -0.02328 -0.02352 2.06800 A4 1.54082 -0.00226 0.01290 -0.05780 -0.04382 1.49701 A5 2.04281 0.00080 -0.00543 0.01981 0.01480 2.05761 A6 1.50710 0.00521 0.00169 0.02264 0.02665 1.53374 A7 2.24326 -0.00008 0.00027 0.00025 -0.00265 2.24060 A8 1.94891 0.00082 -0.00004 -0.00002 0.00220 1.95111 A9 2.09100 -0.00075 -0.00028 -0.00034 0.00008 2.09108 A10 2.18578 0.00096 0.00149 -0.00051 -0.00047 2.18531 A11 2.05367 -0.00062 0.00028 -0.00267 -0.00237 2.05130 A12 2.04323 -0.00032 -0.00184 0.00365 0.00317 2.04640 A13 2.07661 -0.00242 0.00011 -0.03251 -0.03335 2.04326 A14 2.07859 -0.00173 -0.00342 -0.01164 -0.01600 2.06259 A15 1.98175 0.00190 -0.00416 0.00749 0.00215 1.98390 A16 2.09365 -0.00096 -0.00026 -0.00374 -0.00371 2.08993 A17 2.11753 -0.00007 0.00009 -0.00078 -0.00126 2.11627 A18 2.07200 0.00103 0.00016 0.00449 0.00493 2.07693 A19 2.13124 -0.00052 -0.00034 0.00003 -0.00065 2.13059 A20 2.06579 -0.00033 0.00080 -0.00584 -0.00489 2.06089 A21 2.08615 0.00084 -0.00047 0.00578 0.00547 2.09161 A22 2.09040 0.00095 0.00006 0.00211 0.00226 2.09266 A23 2.09921 -0.00019 -0.00015 0.00080 0.00060 2.09981 A24 2.09357 -0.00075 0.00009 -0.00291 -0.00287 2.09070 A25 2.08230 0.00101 0.00016 0.00160 0.00173 2.08403 A26 2.10056 -0.00018 -0.00012 0.00093 0.00082 2.10138 A27 2.10032 -0.00084 -0.00004 -0.00252 -0.00255 2.09777 A28 2.07520 0.00416 0.00224 0.00782 0.01006 2.08527 A29 2.04080 -0.00114 0.00059 -0.00659 -0.00843 2.03238 D1 -1.67983 0.00017 -0.02393 0.24427 0.22054 -1.45928 D2 1.46775 0.00141 -0.02115 0.26588 0.24514 1.71289 D3 0.10644 -0.00090 -0.00606 0.17147 0.16397 0.27041 D4 -3.02917 0.00034 -0.00328 0.19307 0.18857 -2.84060 D5 1.85418 0.00234 -0.00067 0.17381 0.17192 2.02609 D6 -1.28143 0.00357 0.00212 0.19541 0.19652 -1.08491 D7 0.66540 -0.00756 -0.01203 -0.14572 -0.15912 0.50628 D8 2.78757 -0.00454 -0.00753 -0.15015 -0.15801 2.62956 D9 -1.44938 -0.00389 -0.01362 -0.12673 -0.14171 -1.59109 D10 0.06229 -0.00034 0.00614 0.00313 0.00882 0.07111 D11 -3.11462 0.00083 0.00415 0.01953 0.02363 -3.09099 D12 -3.08571 -0.00166 0.00317 -0.02001 -0.01750 -3.10321 D13 0.02056 -0.00049 0.00117 -0.00361 -0.00269 0.01787 D14 -0.01812 -0.00055 -0.00167 -0.01281 -0.01457 -0.03269 D15 3.12731 -0.00023 -0.00382 -0.00312 -0.00695 3.12036 D16 3.12887 0.00056 0.00083 0.00667 0.00767 3.13653 D17 -0.00889 0.00088 -0.00132 0.01636 0.01529 0.00640 D18 -2.53098 -0.00348 0.01328 -0.19292 -0.17913 -2.71011 D19 1.20084 0.00002 0.02691 -0.12843 -0.10163 1.09921 D20 0.64575 -0.00463 0.01520 -0.20912 -0.19381 0.45194 D21 -1.90562 -0.00114 0.02884 -0.14463 -0.11631 -2.02193 D22 -0.01628 -0.00016 -0.00041 -0.00939 -0.00970 -0.02598 D23 3.12978 -0.00001 0.00061 -0.00092 -0.00034 3.12944 D24 3.09292 0.00094 -0.00214 0.00558 0.00385 3.09677 D25 -0.04421 0.00109 -0.00112 0.01405 0.01321 -0.03100 D26 -0.00821 -0.00057 0.00064 -0.01594 -0.01538 -0.02359 D27 3.13226 -0.00048 0.00146 -0.01505 -0.01368 3.11858 D28 3.13718 -0.00026 -0.00149 -0.00635 -0.00780 3.12938 D29 -0.00554 -0.00017 -0.00067 -0.00546 -0.00610 -0.01164 D30 -0.00044 0.00047 -0.00025 0.00996 0.00980 0.00936 D31 -3.13794 0.00032 0.00015 0.01060 0.01073 -3.12720 D32 3.13663 0.00032 -0.00128 0.00136 0.00026 3.13688 D33 -0.00086 0.00016 -0.00088 0.00200 0.00118 0.00032 D34 0.01277 -0.00007 0.00015 0.00289 0.00295 0.01573 D35 -3.12769 -0.00016 -0.00067 0.00200 0.00125 -3.12644 D36 -3.13291 0.00009 -0.00025 0.00226 0.00204 -3.13087 D37 0.00981 0.00000 -0.00107 0.00137 0.00034 0.01015 D38 0.98084 -0.00873 -0.01412 -0.00086 -0.01498 0.96586 Item Value Threshold Converged? Maximum Force 0.009429 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.638744 0.001800 NO RMS Displacement 0.134895 0.001200 NO Predicted change in Energy=-4.720434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173325 1.830872 -0.220547 2 6 0 0.881509 0.838582 -0.092603 3 6 0 0.809790 -0.548752 -0.324807 4 6 0 -0.341432 -1.245981 -0.825140 5 1 0 2.156016 2.493431 0.537681 6 1 0 -0.406781 2.272007 -1.186948 7 6 0 2.100303 1.418237 0.362737 8 6 0 1.981878 -1.323204 -0.065193 9 1 0 -0.424768 -2.288713 -0.582702 10 6 0 3.160078 -0.747614 0.367684 11 6 0 3.226577 0.644927 0.576830 12 1 0 1.932801 -2.399931 -0.230893 13 1 0 4.041051 -1.364243 0.544176 14 1 0 4.155912 1.105028 0.904105 15 16 0 -2.177549 -0.301676 0.398365 16 8 0 -1.989086 1.024068 -0.315247 17 8 0 -1.849718 -0.406660 1.799470 18 1 0 -0.692260 -1.003435 -1.808631 19 1 0 -0.499270 2.360161 0.672841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453851 0.000000 3 C 2.576819 1.408459 0.000000 4 C 3.140194 2.525390 1.435888 0.000000 5 H 2.537661 2.181777 3.436726 4.698694 0.000000 6 H 1.087673 2.216301 3.190613 3.537147 3.096982 7 C 2.383248 1.424357 2.450955 3.804100 1.090757 8 C 3.823249 2.425878 1.428624 2.445660 3.867878 9 H 4.143110 3.424402 2.148979 1.073784 5.548387 10 C 4.255136 2.814207 2.458240 3.732529 3.397265 11 C 3.688036 2.446424 2.842301 4.274546 2.136492 12 H 4.726053 3.407684 2.167219 2.618562 4.958379 13 H 5.343644 3.903926 3.444010 4.592948 4.293605 14 H 4.531444 3.433095 3.929599 5.361309 2.462014 15 S 2.991275 3.301374 3.083540 2.400000 5.158664 16 O 1.989193 2.885184 3.210539 2.850942 4.479775 17 O 3.449248 3.548262 3.406718 3.141331 5.103777 18 H 3.290076 2.968926 2.159774 1.071990 5.083888 19 H 1.088361 2.192637 3.342262 3.908084 2.662062 6 7 8 9 10 6 H 0.000000 7 C 3.068536 0.000000 8 C 4.459772 2.777165 0.000000 9 H 4.600609 4.583810 2.644233 0.000000 10 C 4.925187 2.411235 1.380884 4.016135 0.000000 11 C 4.354261 1.382873 2.415576 4.825254 1.409728 12 H 5.311750 3.867668 1.090508 2.386267 2.143515 13 H 6.000193 3.397296 2.147838 4.697663 1.089723 14 H 5.152913 2.148653 3.400334 5.891579 2.170649 15 S 3.503239 4.610790 4.308043 2.825429 5.356310 16 O 2.195656 4.163908 4.619607 3.673301 5.488091 17 O 4.263334 4.582260 4.358686 3.353706 5.221524 18 H 3.346118 4.286926 3.208246 1.796217 4.431963 19 H 1.864173 2.782295 4.501996 4.816012 4.810635 11 12 13 14 15 11 C 0.000000 12 H 3.405500 0.000000 13 H 2.168225 2.473479 0.000000 14 H 1.087413 4.302927 2.498008 0.000000 15 S 5.489306 4.657640 6.310411 6.507482 0.000000 16 O 5.304968 5.206926 6.542568 6.265332 1.517352 17 O 5.326298 4.733175 6.098679 6.257353 1.442771 18 H 4.874916 3.366067 5.298124 5.942165 2.751251 19 H 4.102826 5.421271 5.873862 4.826962 3.158692 16 17 18 19 16 O 0.000000 17 O 2.557036 0.000000 18 H 2.832441 3.835914 0.000000 19 H 2.231819 3.278460 4.184343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319202 1.750770 -0.441805 2 6 0 0.726611 0.755887 -0.268117 3 6 0 0.653210 -0.635288 -0.475481 4 6 0 -0.488767 -1.336285 -0.991490 5 1 0 1.993777 2.416204 0.362588 6 1 0 -0.525692 2.174360 -1.422094 7 6 0 1.936634 1.338129 0.206890 8 6 0 1.814094 -1.410424 -0.171376 9 1 0 -0.583918 -2.373725 -0.731340 10 6 0 2.984083 -0.832476 0.280225 11 6 0 3.052878 0.563487 0.464310 12 1 0 1.763342 -2.489886 -0.317636 13 1 0 3.856919 -1.449971 0.490827 14 1 0 3.976129 1.025174 0.806244 15 16 0 -2.350090 -0.359447 0.166641 16 8 0 -2.136367 0.951345 -0.567187 17 8 0 -2.058427 -0.439047 1.577380 18 1 0 -0.813243 -1.110990 -1.988044 19 1 0 -0.664769 2.298792 0.432715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9657155 0.6728502 0.5896722 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 336.2538910226 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.013578 -0.010056 -0.003830 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.356017703398E-01 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 1.0010 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 -0.053258133 -0.030661624 -0.009380525 2 6 -0.003889178 0.010808618 0.001340364 3 6 -0.004251306 -0.003533238 -0.009303098 4 6 -0.027608573 0.022171831 0.029535825 5 1 -0.000864343 -0.000227460 -0.000013366 6 1 -0.001080281 -0.002319695 0.000154800 7 6 0.004955016 -0.003006226 0.006787292 8 6 0.005193775 -0.001602489 0.005195172 9 1 -0.001594531 -0.002113044 -0.001305227 10 6 -0.003333330 -0.004725195 -0.001374085 11 6 -0.002342613 0.005500291 -0.000332767 12 1 -0.000025860 0.000279253 -0.000052125 13 1 0.000276625 0.000423542 -0.000009453 14 1 0.000283383 -0.000519054 -0.000285631 15 16 0.033479928 -0.022478761 -0.025777153 16 8 0.052463442 0.025423257 0.005404128 17 8 0.001726053 -0.001820890 -0.000709852 18 1 -0.005160944 0.003221616 0.000834556 19 1 0.005030869 0.005179267 -0.000708853 ------------------------------------------------------------------- Cartesian Forces: Max 0.053258133 RMS 0.014678775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054063807 RMS 0.008265440 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= -6.63D-03 DEPred=-4.72D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 2.4000D+00 1.9271D+00 Trust test= 1.40D+00 RLast= 6.42D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00876 0.01341 0.01595 0.01844 Eigenvalues --- 0.02053 0.02070 0.02082 0.02127 0.02128 Eigenvalues --- 0.02148 0.04246 0.04648 0.06265 0.07812 Eigenvalues --- 0.09977 0.12479 0.15902 0.15977 0.15997 Eigenvalues --- 0.16000 0.16300 0.16802 0.19442 0.21998 Eigenvalues --- 0.22449 0.22887 0.23841 0.24471 0.25343 Eigenvalues --- 0.30186 0.32018 0.32401 0.32464 0.32731 Eigenvalues --- 0.33328 0.34454 0.34872 0.34950 0.35003 Eigenvalues --- 0.35023 0.41006 0.41178 0.42898 0.44558 Eigenvalues --- 0.45831 0.46230 0.89390 1.636521000.00000 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=-3.98474735D-03 EMin= 3.72238630D-05 Quartic linear search produced a step of 1.68431. Iteration 1 RMS(Cart)= 0.14051889 RMS(Int)= 0.06879489 Iteration 2 RMS(Cart)= 0.13660656 RMS(Int)= 0.01112726 Iteration 3 RMS(Cart)= 0.01502678 RMS(Int)= 0.00507049 Iteration 4 RMS(Cart)= 0.00030480 RMS(Int)= 0.00506939 Iteration 5 RMS(Cart)= 0.00000909 RMS(Int)= 0.00506939 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00506939 Iteration 1 RMS(Cart)= 0.00157099 RMS(Int)= 0.00023465 Iteration 2 RMS(Cart)= 0.00007513 RMS(Int)= 0.00023990 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00024041 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00024043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74738 -0.00484 -0.01394 -0.01229 -0.03168 2.71570 R2 2.05540 -0.00085 -0.00351 -0.00175 -0.00526 2.05014 R3 3.75903 -0.05406 0.00000 0.00000 0.00000 3.75903 R4 2.05670 0.00043 0.00240 0.00522 0.00762 2.06432 R5 2.66160 0.00154 0.01562 0.01483 0.02549 2.68709 R6 2.69164 0.00257 0.00726 0.00446 0.01088 2.70252 R7 2.71344 -0.00597 -0.01620 -0.01655 -0.03184 2.68160 R8 2.69971 0.00357 0.01026 0.00852 0.01841 2.71812 R9 2.02916 0.00188 -0.00190 0.00717 0.00527 2.03443 R10 4.53534 -0.04940 0.00000 0.00000 0.00000 4.53534 R11 2.02577 0.00165 -0.00541 0.00552 0.00011 2.02588 R12 2.06123 -0.00027 -0.00237 -0.00234 -0.00471 2.05652 R13 2.61325 -0.00258 -0.01408 -0.01117 -0.02479 2.58846 R14 2.60949 -0.00296 -0.01517 -0.01203 -0.02638 2.58312 R15 2.06076 -0.00027 -0.00046 -0.00123 -0.00169 2.05907 R16 2.66400 0.00390 0.01384 0.01197 0.02707 2.69107 R17 2.05928 -0.00002 -0.00106 -0.00090 -0.00196 2.05732 R18 2.05491 -0.00006 -0.00140 -0.00095 -0.00235 2.05256 R19 2.86738 0.00396 0.00802 0.03708 0.04518 2.91256 R20 2.72644 -0.00016 -0.00235 0.00193 -0.00042 2.72602 A1 2.10684 0.00199 0.03984 0.02263 0.06486 2.17170 A2 1.97105 0.00142 -0.03396 0.00561 -0.05217 1.91887 A3 2.06800 -0.00302 -0.03961 -0.04078 -0.08133 1.98667 A4 1.49701 -0.00144 -0.07380 -0.00487 -0.07338 1.42363 A5 2.05761 -0.00005 0.02493 -0.00316 0.02198 2.07959 A6 1.53374 0.00330 0.04488 0.06324 0.12310 1.65684 A7 2.24060 -0.00428 -0.00447 -0.01711 -0.03684 2.20376 A8 1.95111 0.00527 0.00370 0.01960 0.03352 1.98463 A9 2.09108 -0.00100 0.00014 -0.00312 -0.00039 2.09070 A10 2.18531 -0.00587 -0.00079 -0.01509 -0.02358 2.16173 A11 2.05130 0.00089 -0.00399 0.00218 -0.00166 2.04964 A12 2.04640 0.00502 0.00534 0.01364 0.02436 2.07076 A13 2.04326 0.00311 -0.05617 -0.00233 -0.06257 1.98069 A14 2.06259 0.00223 -0.02695 0.00435 -0.02658 2.03600 A15 1.98390 -0.00153 0.00362 0.01515 0.01323 1.99713 A16 2.08993 -0.00081 -0.00626 -0.00747 -0.01256 2.07737 A17 2.11627 -0.00005 -0.00213 -0.00193 -0.00665 2.10962 A18 2.07693 0.00086 0.00830 0.00932 0.01878 2.09571 A19 2.13059 -0.00119 -0.00109 -0.00570 -0.00833 2.12227 A20 2.06089 0.00052 -0.00824 -0.00114 -0.00880 2.05209 A21 2.09161 0.00067 0.00921 0.00675 0.01664 2.10825 A22 2.09266 0.00065 0.00381 0.00410 0.00798 2.10064 A23 2.09981 0.00018 0.00101 0.00135 0.00232 2.10213 A24 2.09070 -0.00082 -0.00483 -0.00543 -0.01029 2.08041 A25 2.08403 0.00070 0.00292 0.00398 0.00656 2.09059 A26 2.10138 0.00026 0.00138 0.00203 0.00357 2.10494 A27 2.09777 -0.00096 -0.00430 -0.00601 -0.01016 2.08761 A28 2.08527 0.00352 0.01695 0.01524 0.03218 2.11745 A29 2.03238 0.00794 -0.01419 0.02055 -0.01064 2.02173 D1 -1.45928 0.00058 0.37146 0.03957 0.41218 -1.04711 D2 1.71289 0.00115 0.41290 0.06406 0.47976 2.19265 D3 0.27041 0.00073 0.27618 0.04896 0.31291 0.58332 D4 -2.84060 0.00130 0.31761 0.07345 0.38049 -2.46011 D5 2.02609 0.00416 0.28956 0.11023 0.39124 2.41733 D6 -1.08491 0.00473 0.33100 0.13472 0.45881 -0.62610 D7 0.50628 -0.00565 -0.26801 -0.03873 -0.31669 0.18959 D8 2.62956 -0.00387 -0.26614 -0.01507 -0.28173 2.34783 D9 -1.59109 -0.00415 -0.23868 -0.02440 -0.27111 -1.86220 D10 0.07111 -0.00165 0.01486 -0.01979 -0.00835 0.06277 D11 -3.09099 0.00008 0.03981 0.02397 0.06229 -3.02869 D12 -3.10321 -0.00217 -0.02948 -0.04569 -0.07920 3.10078 D13 0.01787 -0.00045 -0.00453 -0.00193 -0.00855 0.00932 D14 -0.03269 -0.00017 -0.02454 -0.01125 -0.03761 -0.07030 D15 3.12036 0.00029 -0.01170 -0.00279 -0.01573 3.10463 D16 3.13653 0.00043 0.01292 0.01120 0.02594 -3.12071 D17 0.00640 0.00088 0.02575 0.01966 0.04782 0.05422 D18 -2.71011 0.00054 -0.30172 -0.04345 -0.34199 -3.05210 D19 1.09921 -0.00463 -0.17118 -0.07503 -0.24648 0.85273 D20 0.45194 -0.00113 -0.32643 -0.08699 -0.41315 0.03879 D21 -2.02193 -0.00630 -0.19590 -0.11856 -0.31764 -2.33957 D22 -0.02598 -0.00021 -0.01634 -0.01528 -0.03112 -0.05710 D23 3.12944 -0.00025 -0.00057 -0.00774 -0.00884 3.12060 D24 3.09677 0.00125 0.00648 0.02461 0.03517 3.13193 D25 -0.03100 0.00121 0.02225 0.03215 0.05745 0.02645 D26 -0.02359 -0.00062 -0.02591 -0.02011 -0.04718 -0.07077 D27 3.11858 -0.00052 -0.02305 -0.01453 -0.03842 3.08015 D28 3.12938 -0.00016 -0.01314 -0.01160 -0.02487 3.10451 D29 -0.01164 -0.00006 -0.01027 -0.00601 -0.01611 -0.02775 D30 0.00936 0.00047 0.01651 0.01515 0.03282 0.04218 D31 -3.12720 0.00024 0.01808 0.01244 0.03054 -3.09666 D32 3.13688 0.00051 0.00043 0.00742 0.00963 -3.13667 D33 0.00032 0.00028 0.00200 0.00471 0.00735 0.00767 D34 0.01573 -0.00005 0.00497 0.00286 0.00716 0.02289 D35 -3.12644 -0.00015 0.00211 -0.00271 -0.00150 -3.12795 D36 -3.13087 0.00018 0.00343 0.00557 0.00945 -3.12142 D37 0.01015 0.00008 0.00057 0.00000 0.00078 0.01093 D38 0.96586 -0.00536 -0.02523 -0.09179 -0.11702 0.84884 Item Value Threshold Converged? Maximum Force 0.009061 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 1.438136 0.001800 NO RMS Displacement 0.273722 0.001200 NO Predicted change in Energy=-1.445551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188048 1.835241 -0.417678 2 6 0 0.856903 0.871653 -0.206024 3 6 0 0.764736 -0.530532 -0.423537 4 6 0 -0.380352 -1.173629 -0.961010 5 1 0 2.084889 2.494891 0.566576 6 1 0 -0.670592 2.017086 -1.372178 7 6 0 2.035532 1.422558 0.387742 8 6 0 1.881841 -1.339380 -0.015201 9 1 0 -0.303216 -2.247365 -0.973321 10 6 0 3.019024 -0.782456 0.499710 11 6 0 3.106682 0.625578 0.693822 12 1 0 1.805380 -2.416292 -0.162423 13 1 0 3.869270 -1.408956 0.763933 14 1 0 4.020758 1.056591 1.091887 15 16 0 -1.917185 -0.353021 0.689671 16 8 0 -1.955988 1.019268 -0.010900 17 8 0 -1.088689 -0.580202 1.848520 18 1 0 -0.796222 -0.748771 -1.853105 19 1 0 -0.252995 2.594840 0.364697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437087 0.000000 3 C 2.550433 1.421945 0.000000 4 C 3.063574 2.506787 1.419041 0.000000 5 H 2.563228 2.177100 3.446202 4.676427 0.000000 6 H 1.084890 2.237224 3.074157 3.230164 3.402902 7 C 2.400691 1.430112 2.467318 3.794181 1.088262 8 C 3.811121 2.444500 1.438366 2.457548 3.883468 9 H 4.121853 3.415098 2.095305 1.076574 5.528411 10 C 4.240195 2.812278 2.449014 3.720549 3.408530 11 C 3.681571 2.435526 2.840738 4.258523 2.134147 12 H 4.702599 3.422294 2.169612 2.638064 4.972854 13 H 5.327556 3.900815 3.438001 4.592396 4.296858 14 H 4.538627 3.424728 3.926468 5.343972 2.468247 15 S 3.000771 3.161908 2.909199 2.400000 4.913487 16 O 1.989193 2.823511 3.158241 2.862540 4.340464 17 O 3.432371 3.180308 2.932558 2.957594 4.601214 18 H 3.017854 2.841033 2.127882 1.072047 4.967595 19 H 1.092392 2.127667 3.380094 3.996883 2.348712 6 7 8 9 10 6 H 0.000000 7 C 3.282360 0.000000 8 C 4.429691 2.795405 0.000000 9 H 4.298791 4.559668 2.552823 0.000000 10 C 4.995465 2.416998 1.366926 3.918299 0.000000 11 C 4.524649 1.369754 2.421572 4.760313 1.424051 12 H 5.220037 3.884897 1.089615 2.265451 2.140274 13 H 6.075450 3.394347 2.135830 4.596806 1.088685 14 H 5.385437 2.137961 3.397248 5.820479 2.176290 15 S 3.379737 4.343710 3.987774 2.993155 4.958494 16 O 2.121547 4.031599 4.504683 3.785340 5.315795 17 O 4.158558 3.988192 3.588016 3.370340 4.328222 18 H 2.810168 4.213656 3.301322 1.806339 4.482519 19 H 1.877478 2.571406 4.492208 5.023919 4.704303 11 12 13 14 15 11 C 0.000000 12 H 3.417531 0.000000 13 H 2.173887 2.476389 0.000000 14 H 1.086169 4.306056 2.491872 0.000000 15 S 5.118292 4.340581 5.882481 6.116204 0.000000 16 O 5.126622 5.096461 6.358480 6.077748 1.541260 17 O 4.515348 3.973758 5.142424 5.418305 1.442550 18 H 4.858841 3.522409 5.389949 5.927530 2.806935 19 H 3.908164 5.442996 5.760455 4.599997 3.400739 16 17 18 19 16 O 0.000000 17 O 2.601530 0.000000 18 H 2.804414 3.716986 0.000000 19 H 2.350252 3.602916 4.048886 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414692 1.823568 -0.545596 2 6 0 0.624806 0.845245 -0.379625 3 6 0 0.536092 -0.538237 -0.695914 4 6 0 -0.597979 -1.139860 -1.300568 5 1 0 1.837615 2.408123 0.529368 6 1 0 -0.876945 2.072355 -1.495024 7 6 0 1.791156 1.350913 0.275469 8 6 0 1.643725 -1.376018 -0.321521 9 1 0 -0.521470 -2.210321 -1.385838 10 6 0 2.770299 -0.858774 0.254480 11 6 0 2.855000 0.532177 0.547741 12 1 0 1.569502 -2.439930 -0.544775 13 1 0 3.614304 -1.504035 0.492235 14 1 0 3.760866 0.932434 0.993795 15 16 0 -2.168462 -0.432392 0.370681 16 8 0 -2.191440 0.985322 -0.233508 17 8 0 -1.364659 -0.741378 1.527996 18 1 0 -0.994687 -0.653134 -2.169479 19 1 0 -0.495434 2.527145 0.286138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8248610 0.7673558 0.6704863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0804745082 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998306 -0.049125 -0.029399 -0.010410 Ang= -6.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246368978399E-01 A.U. after 19 cycles NFock= 18 Conv=0.68D-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 -0.024797301 -0.029186759 0.005850359 2 6 -0.017466104 0.012082297 -0.002543415 3 6 -0.005854244 0.002489840 -0.006729683 4 6 0.002510248 0.017446651 0.019900271 5 1 -0.000005674 0.001121611 0.000322670 6 1 0.000389913 -0.002564928 0.001064704 7 6 0.007555252 -0.003261873 0.006111469 8 6 0.002924068 -0.002644012 0.000849104 9 1 -0.012043329 -0.003141392 0.000715141 10 6 0.000440450 -0.002583858 -0.000062275 11 6 0.001197819 0.004070130 0.001028460 12 1 0.000257110 -0.000227789 0.000852801 13 1 0.001131443 0.000276632 0.000870130 14 1 0.001019623 -0.000863079 0.000484639 15 16 0.028204998 0.003001615 -0.040875600 16 8 0.037405953 -0.004213505 0.013578381 17 8 -0.007469655 0.001909895 0.002352466 18 1 -0.011603586 0.001202605 0.002601315 19 1 -0.003796984 0.005085918 -0.006370939 ------------------------------------------------------------------- Cartesian Forces: Max 0.040875600 RMS 0.011419636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037527861 RMS 0.008234793 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= -1.10D-02 DEPred=-1.45D-02 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 3.2409D+00 4.0279D+00 Trust test= 7.59D-01 RLast= 1.34D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00950 0.01279 0.01636 0.01967 Eigenvalues --- 0.02059 0.02078 0.02099 0.02127 0.02130 Eigenvalues --- 0.02150 0.03239 0.04657 0.06520 0.07750 Eigenvalues --- 0.10465 0.12120 0.15453 0.15981 0.15994 Eigenvalues --- 0.16000 0.16432 0.16699 0.19195 0.21970 Eigenvalues --- 0.22126 0.22608 0.23716 0.24418 0.25786 Eigenvalues --- 0.30167 0.31680 0.32375 0.32463 0.32711 Eigenvalues --- 0.32982 0.34559 0.34874 0.34950 0.35007 Eigenvalues --- 0.35030 0.41032 0.41508 0.43063 0.44244 Eigenvalues --- 0.45855 0.46486 0.89395 1.729701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.03139930D-03 EMin= 6.23894665D-04 Quartic linear search produced a step of 0.09894. Iteration 1 RMS(Cart)= 0.12221392 RMS(Int)= 0.01984435 Iteration 2 RMS(Cart)= 0.03088045 RMS(Int)= 0.00187040 Iteration 3 RMS(Cart)= 0.00107242 RMS(Int)= 0.00153795 Iteration 4 RMS(Cart)= 0.00000790 RMS(Int)= 0.00153795 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153795 Iteration 1 RMS(Cart)= 0.00049104 RMS(Int)= 0.00007673 Iteration 2 RMS(Cart)= 0.00002575 RMS(Int)= 0.00007861 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00007881 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71570 -0.01331 -0.00313 -0.02222 -0.02683 2.68887 R2 2.05014 -0.00154 -0.00052 -0.00749 -0.00801 2.04213 R3 3.75903 -0.03569 0.00000 0.00000 0.00000 3.75903 R4 2.06432 -0.00080 0.00075 -0.00530 -0.00455 2.05978 R5 2.68709 -0.00283 0.00252 0.01573 0.01675 2.70383 R6 2.70252 0.00957 0.00108 0.00675 0.00763 2.71015 R7 2.68160 -0.00257 -0.00315 -0.00001 -0.00323 2.67837 R8 2.71812 0.00591 0.00182 0.00264 0.00435 2.72247 R9 2.03443 0.00226 0.00052 -0.01264 -0.01212 2.02231 R10 4.53534 -0.03753 0.00000 0.00000 0.00000 4.53534 R11 2.02588 0.00281 0.00001 -0.00817 -0.00816 2.01772 R12 2.05652 0.00116 -0.00047 0.00092 0.00045 2.05697 R13 2.58846 0.00174 -0.00245 -0.00092 -0.00323 2.58523 R14 2.58312 0.00291 -0.00261 0.00162 -0.00079 2.58232 R15 2.05907 0.00009 -0.00017 0.00065 0.00049 2.05956 R16 2.69107 0.00376 0.00268 0.00165 0.00466 2.69572 R17 2.05732 0.00094 -0.00019 0.00079 0.00060 2.05792 R18 2.05256 0.00069 -0.00023 0.00011 -0.00012 2.05244 R19 2.91256 -0.02166 0.00447 -0.05996 -0.05514 2.85742 R20 2.72602 -0.00270 -0.00004 -0.00341 -0.00345 2.72257 A1 2.17170 -0.00629 0.00642 -0.01873 -0.01403 2.15766 A2 1.91887 -0.00107 -0.00516 -0.03578 -0.04783 1.87104 A3 1.98667 0.00975 -0.00805 0.05125 0.04106 2.02774 A4 1.42363 0.00249 -0.00726 -0.02695 -0.03405 1.38957 A5 2.07959 -0.00357 0.00217 0.00119 0.00114 2.08073 A6 1.65684 -0.00282 0.01218 -0.04701 -0.02931 1.62753 A7 2.20376 -0.01455 -0.00365 0.00121 -0.00648 2.19728 A8 1.98463 0.01565 0.00332 -0.00547 0.00068 1.98530 A9 2.09070 -0.00103 -0.00004 0.00266 0.00328 2.09397 A10 2.16173 -0.01180 -0.00233 0.02806 0.02374 2.18547 A11 2.04964 0.00176 -0.00016 -0.00978 -0.00975 2.03989 A12 2.07076 0.00996 0.00241 -0.01801 -0.01405 2.05671 A13 1.98069 0.01653 -0.00619 0.00358 -0.00313 1.97756 A14 2.03600 0.00944 -0.00263 -0.01790 -0.02104 2.01496 A15 1.99713 -0.00761 0.00131 -0.01089 -0.01032 1.98681 A16 2.07737 -0.00004 -0.00124 0.00071 -0.00029 2.07708 A17 2.10962 0.00008 -0.00066 0.00120 -0.00010 2.10952 A18 2.09571 -0.00004 0.00186 -0.00132 0.00078 2.09649 A19 2.12227 -0.00097 -0.00082 0.00610 0.00487 2.12714 A20 2.05209 0.00109 -0.00087 -0.00731 -0.00800 2.04409 A21 2.10825 -0.00009 0.00165 0.00124 0.00310 2.11135 A22 2.10064 0.00049 0.00079 0.00197 0.00277 2.10341 A23 2.10213 0.00084 0.00023 0.00095 0.00118 2.10331 A24 2.08041 -0.00133 -0.00102 -0.00293 -0.00395 2.07645 A25 2.09059 -0.00034 0.00065 -0.00145 -0.00085 2.08974 A26 2.10494 0.00143 0.00035 0.00222 0.00259 2.10754 A27 2.08761 -0.00109 -0.00101 -0.00079 -0.00178 2.08583 A28 2.11745 0.00187 0.00318 0.03256 0.03574 2.15319 A29 2.02173 0.01734 -0.00105 -0.02834 -0.03521 1.98652 D1 -1.04711 0.00357 0.04078 0.20552 0.24626 -0.80085 D2 2.19265 0.00245 0.04747 0.22453 0.27247 2.46512 D3 0.58332 0.00346 0.03096 0.13816 0.16594 0.74926 D4 -2.46011 0.00233 0.03765 0.15717 0.19215 -2.26796 D5 2.41733 0.00430 0.03871 0.08724 0.12286 2.54019 D6 -0.62610 0.00317 0.04540 0.10625 0.14907 -0.47703 D7 0.18959 0.00646 -0.03133 -0.22269 -0.25654 -0.06695 D8 2.34783 0.00053 -0.02787 -0.25400 -0.28230 2.06553 D9 -1.86220 -0.00269 -0.02682 -0.24754 -0.27642 -2.13862 D10 0.06277 -0.00306 -0.00083 0.04064 0.03872 0.10148 D11 -3.02869 -0.00176 0.00616 0.03492 0.04077 -2.98792 D12 3.10078 -0.00110 -0.00784 0.02016 0.01083 3.11161 D13 0.00932 0.00020 -0.00085 0.01444 0.01289 0.02221 D14 -0.07030 0.00017 -0.00372 -0.01617 -0.02047 -0.09077 D15 3.10463 -0.00001 -0.00156 -0.03664 -0.03854 3.06609 D16 -3.12071 0.00005 0.00257 0.00153 0.00463 -3.11608 D17 0.05422 -0.00013 0.00473 -0.01893 -0.01344 0.04078 D18 -3.05210 0.00843 -0.03384 -0.07275 -0.10587 3.12521 D19 0.85273 -0.00974 -0.02439 -0.03884 -0.06300 0.78973 D20 0.03879 0.00689 -0.04088 -0.06672 -0.10782 -0.06903 D21 -2.33957 -0.01128 -0.03143 -0.03281 -0.06495 -2.40451 D22 -0.05710 -0.00012 -0.00308 -0.00148 -0.00439 -0.06148 D23 3.12060 -0.00091 -0.00087 -0.00258 -0.00355 3.11706 D24 3.13193 0.00174 0.00348 -0.00825 -0.00361 3.12833 D25 0.02645 0.00095 0.00568 -0.00935 -0.00277 0.02368 D26 -0.07077 0.00005 -0.00467 0.00974 0.00475 -0.06603 D27 3.08015 0.00027 -0.00380 0.01260 0.00856 3.08871 D28 3.10451 -0.00013 -0.00246 -0.01098 -0.01350 3.09100 D29 -0.02775 0.00009 -0.00159 -0.00812 -0.00969 -0.03744 D30 0.04218 0.00000 0.00325 -0.00745 -0.00388 0.03830 D31 -3.09666 -0.00042 0.00302 -0.00465 -0.00165 -3.09831 D32 -3.13667 0.00084 0.00095 -0.00648 -0.00497 3.14154 D33 0.00767 0.00042 0.00073 -0.00369 -0.00275 0.00493 D34 0.02289 0.00000 0.00071 0.00367 0.00417 0.02706 D35 -3.12795 -0.00020 -0.00015 0.00086 0.00043 -3.12752 D36 -3.12142 0.00043 0.00093 0.00092 0.00199 -3.11944 D37 0.01093 0.00022 0.00008 -0.00190 -0.00176 0.00917 D38 0.84884 0.01761 -0.01158 0.25319 0.24162 1.09046 Item Value Threshold Converged? Maximum Force 0.021664 0.000450 NO RMS Force 0.006142 0.000300 NO Maximum Displacement 0.473012 0.001800 NO RMS Displacement 0.119756 0.001200 NO Predicted change in Energy=-5.745419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183277 1.849936 -0.477729 2 6 0 0.844171 0.890897 -0.255904 3 6 0 0.734723 -0.519932 -0.467545 4 6 0 -0.381683 -1.175780 -1.044022 5 1 0 2.070342 2.505444 0.547458 6 1 0 -0.799783 1.872078 -1.364992 7 6 0 2.014020 1.432583 0.372442 8 6 0 1.825616 -1.335492 0.001854 9 1 0 -0.254239 -2.235110 -1.126619 10 6 0 2.948247 -0.788989 0.557165 11 6 0 3.055742 0.622531 0.733249 12 1 0 1.735646 -2.412839 -0.136168 13 1 0 3.776628 -1.423934 0.867900 14 1 0 3.960816 1.040503 1.164257 15 16 0 -1.726739 -0.333513 0.756371 16 8 0 -1.871444 1.080066 0.239407 17 8 0 -0.872864 -0.689887 1.860717 18 1 0 -0.778187 -0.718974 -1.923886 19 1 0 -0.206008 2.697516 0.207224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422888 0.000000 3 C 2.541476 1.430808 0.000000 4 C 3.084641 2.528834 1.417330 0.000000 5 H 2.561152 2.180744 3.459336 4.700707 0.000000 6 H 1.080651 2.212549 2.980240 3.093100 3.506599 7 C 2.392715 1.434151 2.480825 3.814357 1.088500 8 C 3.796393 2.446729 1.440667 2.447761 3.887205 9 H 4.136870 3.425868 2.086686 1.070161 5.538868 10 C 4.223905 2.812515 2.453999 3.715083 3.409413 11 C 3.669364 2.437517 2.852061 4.267142 2.133282 12 H 4.687236 3.423995 2.166738 2.614880 4.976834 13 H 5.311289 3.901370 3.442937 4.583512 4.295824 14 H 4.530431 3.428223 3.937691 5.352168 2.469896 15 S 2.944949 3.022161 2.755271 2.400000 4.745645 16 O 1.989193 2.766890 3.138771 2.992560 4.202889 17 O 3.520591 3.150741 2.834436 2.985776 4.538420 18 H 3.007422 2.829469 2.109371 1.067731 4.961707 19 H 1.089986 2.140382 3.419395 4.074175 2.309636 6 7 8 9 10 6 H 0.000000 7 C 3.336063 0.000000 8 C 4.364572 2.799120 0.000000 9 H 4.150112 4.565540 2.531514 0.000000 10 C 4.982338 2.417082 1.366505 3.896449 0.000000 11 C 4.563885 1.368046 2.425283 4.751967 1.426516 12 H 5.128247 3.888888 1.089872 2.229849 2.141962 13 H 6.065726 3.392928 2.136423 4.569902 1.089002 14 H 5.454532 2.137923 3.399354 5.808996 2.177360 15 S 3.197508 4.154488 3.767292 3.054501 4.701344 16 O 2.085626 3.903690 4.422624 3.933417 5.179166 17 O 4.119976 3.879941 3.339756 3.419734 4.038559 18 H 2.650732 4.206987 3.296720 1.791319 4.477369 19 H 1.872373 2.560444 4.520490 5.110016 4.714605 11 12 13 14 15 11 C 0.000000 12 H 3.422281 0.000000 13 H 2.173897 2.480261 0.000000 14 H 1.086107 4.309067 2.489016 0.000000 15 S 4.877158 4.136222 5.611462 5.865370 0.000000 16 O 4.972964 5.035131 6.210132 5.905266 1.512084 17 O 4.292734 3.709506 4.810643 5.181097 1.440724 18 H 4.853763 3.519158 5.388634 5.923727 2.869165 19 H 3.901445 5.477560 5.769249 4.585196 3.435305 16 17 18 19 16 O 0.000000 17 O 2.599720 0.000000 18 H 3.018542 3.785899 0.000000 19 H 2.321822 3.827955 4.067115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467932 1.845685 -0.606369 2 6 0 0.563339 0.879570 -0.439900 3 6 0 0.472757 -0.509582 -0.770447 4 6 0 -0.623234 -1.123910 -1.426366 5 1 0 1.754301 2.431234 0.524254 6 1 0 -1.063489 1.936726 -1.503492 7 6 0 1.712649 1.376238 0.259525 8 6 0 1.560197 -1.352814 -0.343884 9 1 0 -0.483497 -2.171674 -1.593423 10 6 0 2.663983 -0.845640 0.282030 11 6 0 2.753445 0.547142 0.577162 12 1 0 1.484077 -2.415620 -0.572949 13 1 0 3.490974 -1.497743 0.559111 14 1 0 3.643942 0.934873 1.063276 15 16 0 -2.018645 -0.444814 0.404387 16 8 0 -2.164944 1.005689 0.003094 17 8 0 -1.187650 -0.885120 1.495837 18 1 0 -1.003297 -0.598622 -2.274702 19 1 0 -0.515147 2.633162 0.145775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7460722 0.8234080 0.7146429 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 343.1730524765 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.013154 -0.010137 -0.006772 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.207286239254E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016032518 -0.027912114 0.008702956 2 6 -0.020023435 0.015681021 -0.001829899 3 6 -0.005196122 0.000315567 -0.009778125 4 6 0.021610832 0.028845616 0.017684999 5 1 -0.000128304 0.001055238 -0.000441240 6 1 0.000408379 0.001039416 -0.001966355 7 6 0.011586286 -0.005917649 0.008202503 8 6 0.007393824 -0.002657353 0.002699030 9 1 -0.014545540 -0.007825448 0.002917572 10 6 -0.001980522 -0.005683837 -0.001738920 11 6 -0.000555120 0.007047697 0.000584695 12 1 0.000781355 -0.000390400 0.001418309 13 1 0.000888650 0.000154907 0.000880099 14 1 0.001021740 -0.000880699 0.000551799 15 16 0.008365882 -0.002720011 -0.024566249 16 8 0.031116489 -0.008466635 0.002494807 17 8 -0.006451011 0.001706322 0.000209692 18 1 -0.016800870 0.001793666 0.001491676 19 1 -0.001459995 0.004814695 -0.007517349 ------------------------------------------------------------------- Cartesian Forces: Max 0.031116489 RMS 0.010535763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038303147 RMS 0.009106033 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.91D-03 DEPred=-5.75D-03 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-01 DXNew= 5.0454D+00 2.2626D+00 Trust test= 6.80D-01 RLast= 7.54D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00943 0.01310 0.01653 0.01794 Eigenvalues --- 0.02049 0.02071 0.02081 0.02127 0.02130 Eigenvalues --- 0.02149 0.03774 0.04606 0.05883 0.07324 Eigenvalues --- 0.08997 0.12021 0.14143 0.15976 0.15996 Eigenvalues --- 0.15999 0.16120 0.16550 0.19365 0.21972 Eigenvalues --- 0.22419 0.23225 0.24043 0.24088 0.25254 Eigenvalues --- 0.29782 0.31673 0.32350 0.32474 0.32707 Eigenvalues --- 0.33660 0.34758 0.34876 0.34951 0.35008 Eigenvalues --- 0.35091 0.36689 0.41138 0.42685 0.43896 Eigenvalues --- 0.45808 0.46168 0.89292 1.144681000.00000 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=-1.54024505D-02 EMin= 3.82934286D-03 Quartic linear search produced a step of 0.07371. Iteration 1 RMS(Cart)= 0.08176923 RMS(Int)= 0.00842224 Iteration 2 RMS(Cart)= 0.01439430 RMS(Int)= 0.00095824 Iteration 3 RMS(Cart)= 0.00041635 RMS(Int)= 0.00090218 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00090218 Iteration 1 RMS(Cart)= 0.00009022 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68887 -0.01570 -0.00198 -0.07293 -0.07464 2.61423 R2 2.04213 0.00140 -0.00059 -0.00710 -0.00769 2.03444 R3 3.75903 -0.01648 0.00000 0.00000 0.00000 3.75903 R4 2.05978 -0.00095 -0.00034 0.00499 0.00465 2.06443 R5 2.70383 -0.01159 0.00123 0.07879 0.08051 2.78435 R6 2.71015 0.01123 0.00056 0.03212 0.03270 2.74285 R7 2.67837 -0.01120 -0.00024 -0.01937 -0.01962 2.65874 R8 2.72247 0.00826 0.00032 0.01659 0.01712 2.73959 R9 2.02231 0.00579 -0.00089 0.00040 -0.00050 2.02181 R10 4.53534 -0.02584 0.00000 0.00000 0.00000 4.53534 R11 2.01772 0.00578 -0.00060 0.01386 0.01325 2.03097 R12 2.05697 0.00096 0.00003 -0.00074 -0.00070 2.05626 R13 2.58523 0.00032 -0.00024 -0.01449 -0.01499 2.57024 R14 2.58232 -0.00050 -0.00006 -0.00828 -0.00835 2.57397 R15 2.05956 0.00014 0.00004 -0.00107 -0.00103 2.05853 R16 2.69572 0.00620 0.00034 0.02151 0.02159 2.71732 R17 2.05792 0.00084 0.00004 0.00171 0.00176 2.05967 R18 2.05244 0.00073 -0.00001 0.00050 0.00049 2.05294 R19 2.85742 -0.01043 -0.00406 -0.05523 -0.05934 2.79808 R20 2.72257 -0.00408 -0.00025 -0.00431 -0.00457 2.71801 A1 2.15766 -0.00298 -0.00103 -0.03793 -0.03970 2.11796 A2 1.87104 0.00503 -0.00353 0.03711 0.03316 1.90419 A3 2.02774 0.00558 0.00303 0.05901 0.05896 2.08669 A4 1.38957 -0.00199 -0.00251 -0.01881 -0.02082 1.36876 A5 2.08073 -0.00364 0.00008 -0.03970 -0.04047 2.04026 A6 1.62753 0.00091 -0.00216 0.06277 0.05653 1.68406 A7 2.19728 -0.02177 -0.00048 -0.05855 -0.05843 2.13885 A8 1.98530 0.02412 0.00005 0.07108 0.06998 2.05528 A9 2.09397 -0.00223 0.00024 -0.01490 -0.01437 2.07960 A10 2.18547 -0.02457 0.00175 0.03546 0.03543 2.22090 A11 2.03989 0.00557 -0.00072 -0.01074 -0.01211 2.02778 A12 2.05671 0.01881 -0.00104 -0.02907 -0.03180 2.02491 A13 1.97756 0.01989 -0.00023 0.06747 0.06644 2.04400 A14 2.01496 0.01526 -0.00155 0.00444 0.00209 2.01705 A15 1.98681 -0.00806 -0.00076 -0.01897 -0.02081 1.96600 A16 2.07708 -0.00031 -0.00002 -0.01834 -0.01859 2.05850 A17 2.10952 -0.00023 -0.00001 0.00777 0.00772 2.11724 A18 2.09649 0.00053 0.00006 0.01100 0.01081 2.10729 A19 2.12714 -0.00303 0.00036 0.00498 0.00565 2.13279 A20 2.04409 0.00287 -0.00059 -0.01415 -0.01516 2.02893 A21 2.11135 0.00021 0.00023 0.01031 0.01012 2.12147 A22 2.10341 -0.00012 0.00020 0.01086 0.01109 2.11450 A23 2.10331 0.00092 0.00009 0.00772 0.00774 2.11104 A24 2.07645 -0.00080 -0.00029 -0.01851 -0.01887 2.05758 A25 2.08974 0.00001 -0.00006 0.00319 0.00293 2.09267 A26 2.10754 0.00127 0.00019 0.01367 0.01396 2.12149 A27 2.08583 -0.00128 -0.00013 -0.01693 -0.01697 2.06887 A28 2.15319 0.00035 0.00263 0.05389 0.05652 2.20971 A29 1.98652 0.03830 -0.00260 0.05837 0.05680 2.04332 D1 -0.80085 -0.00146 0.01815 -0.00057 0.01773 -0.78312 D2 2.46512 -0.00279 0.02008 0.02146 0.04203 2.50715 D3 0.74926 -0.00150 0.01223 -0.01061 0.00073 0.74999 D4 -2.26796 -0.00283 0.01416 0.01142 0.02503 -2.24293 D5 2.54019 0.00485 0.00906 0.11078 0.12106 2.66124 D6 -0.47703 0.00352 0.01099 0.13281 0.14535 -0.33168 D7 -0.06695 0.00249 -0.01891 0.01332 -0.00431 -0.07126 D8 2.06553 -0.00124 -0.02081 -0.03191 -0.05267 2.01287 D9 -2.13862 -0.00502 -0.02038 -0.08278 -0.10366 -2.24228 D10 0.10148 -0.00752 0.00285 -0.07076 -0.06985 0.03163 D11 -2.98792 -0.00360 0.00301 0.03110 0.03336 -2.95455 D12 3.11161 -0.00454 0.00080 -0.08878 -0.08905 3.02256 D13 0.02221 -0.00062 0.00095 0.01307 0.01416 0.03638 D14 -0.09077 -0.00021 -0.00151 -0.01762 -0.02005 -0.11082 D15 3.06609 0.00057 -0.00284 -0.05049 -0.05449 3.01160 D16 -3.11608 0.00024 0.00034 0.00690 0.00714 -3.10894 D17 0.04078 0.00101 -0.00099 -0.02596 -0.02730 0.01348 D18 3.12521 0.01352 -0.00780 0.09192 0.08453 -3.07344 D19 0.78973 -0.01155 -0.00464 0.04386 0.03899 0.82871 D20 -0.06903 0.00920 -0.00795 -0.01030 -0.01801 -0.08704 D21 -2.40451 -0.01588 -0.00479 -0.05836 -0.06356 -2.46807 D22 -0.06148 -0.00021 -0.00032 0.00266 0.00238 -0.05911 D23 3.11706 -0.00167 -0.00026 -0.03282 -0.03227 3.08479 D24 3.12833 0.00473 -0.00027 0.09480 0.09170 -3.06316 D25 0.02368 0.00326 -0.00020 0.05932 0.05706 0.08074 D26 -0.06603 -0.00044 0.00035 0.02206 0.02264 -0.04338 D27 3.08871 -0.00027 0.00063 0.02782 0.02886 3.11757 D28 3.09100 0.00035 -0.00100 -0.01092 -0.01250 3.07850 D29 -0.03744 0.00052 -0.00071 -0.00515 -0.00628 -0.04373 D30 0.03830 0.00061 -0.00029 -0.00563 -0.00639 0.03192 D31 -3.09831 -0.00056 -0.00012 -0.02271 -0.02295 -3.12126 D32 3.14154 0.00219 -0.00037 0.03068 0.02955 -3.11210 D33 0.00493 0.00102 -0.00020 0.01360 0.01298 0.01791 D34 0.02706 -0.00047 0.00031 -0.00621 -0.00556 0.02150 D35 -3.12752 -0.00062 0.00003 -0.01168 -0.01136 -3.13887 D36 -3.11944 0.00069 0.00015 0.01068 0.01059 -3.10885 D37 0.00917 0.00054 -0.00013 0.00522 0.00478 0.01396 D38 1.09046 0.01200 0.01781 0.23084 0.24865 1.33911 Item Value Threshold Converged? Maximum Force 0.039615 0.000450 NO RMS Force 0.008585 0.000300 NO Maximum Displacement 0.599053 0.001800 NO RMS Displacement 0.091950 0.001200 NO Predicted change in Energy=-9.171783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168200 1.838016 -0.470774 2 6 0 0.882684 0.959534 -0.276646 3 6 0 0.764523 -0.486662 -0.532580 4 6 0 -0.359418 -1.175395 -1.024413 5 1 0 2.130139 2.534103 0.580962 6 1 0 -0.780725 1.791940 -1.354920 7 6 0 2.076930 1.467260 0.373514 8 6 0 1.859420 -1.311367 -0.060589 9 1 0 -0.288562 -2.240990 -1.088965 10 6 0 2.969416 -0.779661 0.522910 11 6 0 3.091834 0.637224 0.735344 12 1 0 1.748031 -2.385973 -0.200050 13 1 0 3.789088 -1.417478 0.853484 14 1 0 3.996806 1.015747 1.202186 15 16 0 -1.744706 -0.360806 0.758120 16 8 0 -1.837361 1.023908 0.241980 17 8 0 -1.189869 -0.770348 2.020326 18 1 0 -0.830259 -0.739041 -1.886376 19 1 0 -0.218044 2.757092 0.117666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383392 0.000000 3 C 2.505578 1.473413 0.000000 4 C 3.069809 2.580677 1.406946 0.000000 5 H 2.621649 2.184240 3.497127 4.747156 0.000000 6 H 1.076580 2.150001 2.873336 3.015263 3.573734 7 C 2.427116 1.451454 2.522147 3.856633 1.088127 8 C 3.768037 2.481468 1.449728 2.422949 3.908007 9 H 4.127341 3.503574 2.120430 1.069898 5.607164 10 C 4.205268 2.831703 2.462003 3.692147 3.418888 11 C 3.677559 2.451194 2.878737 4.277087 2.132333 12 H 4.646215 3.456459 2.164543 2.566401 4.996312 13 H 5.292639 3.921041 3.454791 4.560175 4.294342 14 H 4.563134 3.447877 3.964125 5.360553 2.485110 15 S 2.971594 3.117245 2.824531 2.400000 4.840073 16 O 1.989193 2.769795 3.106697 2.936835 4.258715 17 O 3.748726 3.544580 3.227608 3.181846 4.900369 18 H 3.013881 2.900097 2.107081 1.074745 5.056202 19 H 1.092449 2.144365 3.451115 4.097412 2.403815 6 7 8 9 10 6 H 0.000000 7 C 3.355458 0.000000 8 C 4.275064 2.820731 0.000000 9 H 4.071545 4.635247 2.556478 0.000000 10 C 4.919648 2.422293 1.362084 3.917658 0.000000 11 C 4.549647 1.360114 2.439132 4.799927 1.437943 12 H 5.018296 3.909546 1.089328 2.226859 2.143522 13 H 6.005048 3.388741 2.137851 4.591134 1.089931 14 H 5.474127 2.139271 3.402716 5.849793 2.177254 15 S 3.166782 4.253780 3.816224 3.011174 4.738535 16 O 2.063115 3.941515 4.383063 3.850942 5.141682 17 O 4.257346 4.288456 3.731095 3.555676 4.420633 18 H 2.586651 4.292624 3.300822 1.784699 4.499316 19 H 1.848414 2.645001 4.571650 5.142155 4.778363 11 12 13 14 15 11 C 0.000000 12 H 3.438094 0.000000 13 H 2.172998 2.492755 0.000000 14 H 1.086367 4.312186 2.466844 0.000000 15 S 4.938492 4.149530 5.634583 5.920899 0.000000 16 O 4.968893 4.967667 6.163702 5.912661 1.480681 17 O 4.686728 4.021389 5.154640 5.546267 1.438309 18 H 4.914299 3.493374 5.413453 5.993250 2.823585 19 H 3.978776 5.515207 5.833144 4.687582 3.530179 16 17 18 19 16 O 0.000000 17 O 2.607894 0.000000 18 H 2.941452 3.923342 0.000000 19 H 2.375199 4.124002 4.076020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339143 1.874672 -0.560567 2 6 0 0.669183 0.939558 -0.410180 3 6 0 0.518580 -0.463630 -0.833648 4 6 0 -0.596898 -1.049029 -1.460158 5 1 0 1.915769 2.359291 0.685851 6 1 0 -0.900371 1.950881 -1.476122 7 6 0 1.839638 1.324907 0.356800 8 6 0 1.556422 -1.377847 -0.399131 9 1 0 -0.557515 -2.102868 -1.640581 10 6 0 2.647484 -0.957996 0.299855 11 6 0 2.803901 0.420738 0.677089 12 1 0 1.418029 -2.425189 -0.664756 13 1 0 3.425096 -1.660159 0.600250 14 1 0 3.692143 0.709430 1.231955 15 16 0 -2.055993 -0.383224 0.325267 16 8 0 -2.072836 1.052706 -0.035618 17 8 0 -1.589317 -0.951512 1.561387 18 1 0 -1.002172 -0.501746 -2.291610 19 1 0 -0.392865 2.724148 0.124232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6956054 0.7838290 0.6887448 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1114562782 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.017970 0.017396 0.021609 Ang= -3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134676471156E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009617748 -0.000935246 -0.003920197 2 6 -0.004462449 -0.023578072 0.001106279 3 6 -0.004558929 0.010382531 0.004840232 4 6 0.024778404 0.033167140 0.005421080 5 1 0.000032861 0.001197227 -0.001490694 6 1 -0.006282046 0.000706581 -0.003342027 7 6 -0.001143805 -0.007626320 0.005298887 8 6 0.007221405 0.001932571 0.004871867 9 1 -0.008997128 -0.005944760 0.004666505 10 6 -0.002084921 -0.003765674 -0.001564966 11 6 -0.000939439 0.001760760 -0.000771337 12 1 0.002529175 -0.000830549 0.000584401 13 1 0.000414759 -0.000231904 -0.000001114 14 1 0.000775007 -0.000055274 -0.000053288 15 16 0.002032429 -0.006243937 -0.011322933 16 8 0.019246255 -0.003818963 0.005584150 17 8 -0.001248392 0.002344435 -0.009741561 18 1 -0.016267610 0.001860219 0.004851644 19 1 -0.001427828 -0.000320763 -0.005016926 ------------------------------------------------------------------- Cartesian Forces: Max 0.033167140 RMS 0.008359757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031502451 RMS 0.007694881 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.26D-03 DEPred=-9.17D-03 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D+00 1.3918D+00 Trust test= 7.92D-01 RLast= 4.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00934 0.01464 0.01673 0.02043 Eigenvalues --- 0.02054 0.02083 0.02127 0.02129 0.02150 Eigenvalues --- 0.02227 0.03813 0.04863 0.06523 0.07187 Eigenvalues --- 0.09786 0.11801 0.14462 0.15992 0.15997 Eigenvalues --- 0.16013 0.16223 0.16522 0.19697 0.21962 Eigenvalues --- 0.22240 0.22818 0.23420 0.23986 0.25888 Eigenvalues --- 0.29884 0.31321 0.32329 0.32477 0.32642 Eigenvalues --- 0.33042 0.34844 0.34930 0.34951 0.35015 Eigenvalues --- 0.35214 0.38708 0.41465 0.42626 0.44116 Eigenvalues --- 0.45959 0.47352 0.79079 0.899841000.00000 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=-1.19635404D-02 EMin= 3.34571816D-03 Quartic linear search produced a step of 0.00826. Iteration 1 RMS(Cart)= 0.07145467 RMS(Int)= 0.00400440 Iteration 2 RMS(Cart)= 0.00414480 RMS(Int)= 0.00102172 Iteration 3 RMS(Cart)= 0.00001886 RMS(Int)= 0.00102167 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00102167 Iteration 1 RMS(Cart)= 0.00034464 RMS(Int)= 0.00005117 Iteration 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005264 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61423 0.00801 -0.00062 -0.01129 -0.01282 2.60141 R2 2.03444 0.00629 -0.00006 0.01241 0.01235 2.04679 R3 3.75903 -0.00650 0.00000 0.00000 0.00000 3.75903 R4 2.06443 -0.00291 0.00004 0.00068 0.00072 2.06515 R5 2.78435 -0.03150 0.00067 0.00876 0.00853 2.79288 R6 2.74285 0.00022 0.00027 0.01016 0.01032 2.75317 R7 2.65874 -0.01980 -0.00016 -0.05700 -0.05704 2.60170 R8 2.73959 0.00755 0.00014 0.02126 0.02132 2.76091 R9 2.02181 0.00504 0.00000 0.00875 0.00875 2.03056 R10 4.53534 -0.02076 0.00000 0.00000 0.00000 4.53534 R11 2.03097 0.00399 0.00011 0.01323 0.01334 2.04431 R12 2.05626 0.00089 -0.00001 -0.00166 -0.00167 2.05460 R13 2.57024 0.00010 -0.00012 -0.01888 -0.01889 2.55135 R14 2.57397 -0.00517 -0.00007 -0.02411 -0.02406 2.54991 R15 2.05853 0.00049 -0.00001 -0.00011 -0.00012 2.05841 R16 2.71732 -0.00014 0.00018 0.01862 0.01902 2.73633 R17 2.05967 0.00045 0.00001 0.00007 0.00008 2.05975 R18 2.05294 0.00060 0.00000 -0.00015 -0.00015 2.05279 R19 2.79808 -0.00561 -0.00049 -0.00511 -0.00545 2.79263 R20 2.71801 -0.00970 -0.00004 -0.00884 -0.00888 2.70913 A1 2.11796 0.00578 -0.00033 0.05109 0.05075 2.16871 A2 1.90419 0.00261 0.00027 -0.01786 -0.02124 1.88296 A3 2.08669 -0.00249 0.00049 -0.03057 -0.02990 2.05679 A4 1.36876 -0.00268 -0.00017 -0.03919 -0.03818 1.33058 A5 2.04026 -0.00320 -0.00033 -0.01541 -0.01563 2.02463 A6 1.68406 -0.00034 0.00047 0.04308 0.04644 1.73051 A7 2.13885 -0.00453 -0.00048 -0.02850 -0.03152 2.10733 A8 2.05528 0.00691 0.00058 0.04554 0.04808 2.10336 A9 2.07960 -0.00224 -0.00012 -0.01601 -0.01564 2.06396 A10 2.22090 -0.02576 0.00029 -0.02638 -0.02728 2.19362 A11 2.02778 0.00767 -0.00010 0.00736 0.00741 2.03518 A12 2.02491 0.01784 -0.00026 0.01988 0.02055 2.04546 A13 2.04400 0.01007 0.00055 0.01912 0.01783 2.06183 A14 2.01705 0.01552 0.00002 0.04015 0.03833 2.05538 A15 1.96600 -0.00534 -0.00017 0.01523 0.01278 1.97878 A16 2.05850 -0.00190 -0.00015 -0.02186 -0.02192 2.03657 A17 2.11724 0.00230 0.00006 0.00882 0.00849 2.12572 A18 2.10729 -0.00036 0.00009 0.01341 0.01359 2.12088 A19 2.13279 -0.00234 0.00005 -0.00265 -0.00287 2.12992 A20 2.02893 0.00388 -0.00013 -0.00036 -0.00039 2.02854 A21 2.12147 -0.00153 0.00008 0.00298 0.00317 2.12464 A22 2.11450 -0.00419 0.00009 -0.00134 -0.00122 2.11328 A23 2.11104 0.00212 0.00006 0.00751 0.00754 2.11858 A24 2.05758 0.00207 -0.00016 -0.00608 -0.00627 2.05132 A25 2.09267 -0.00120 0.00002 0.00396 0.00399 2.09666 A26 2.12149 0.00094 0.00012 0.00713 0.00721 2.12870 A27 2.06887 0.00027 -0.00014 -0.01088 -0.01106 2.05781 A28 2.20971 0.00040 0.00047 0.04542 0.04589 2.25560 A29 2.04332 0.02281 0.00047 0.04815 0.04452 2.08784 D1 -0.78312 0.00096 0.00015 0.13940 0.13980 -0.64332 D2 2.50715 0.00001 0.00035 0.13243 0.13353 2.64068 D3 0.74999 0.00113 0.00001 0.09767 0.09471 0.84470 D4 -2.24293 0.00018 0.00021 0.09069 0.08845 -2.15448 D5 2.66124 0.00117 0.00100 0.12260 0.12195 2.78319 D6 -0.33168 0.00022 0.00120 0.11562 0.11568 -0.21599 D7 -0.07126 -0.00912 -0.00004 -0.18352 -0.18503 -0.25629 D8 2.01287 -0.00386 -0.00044 -0.13976 -0.13982 1.87305 D9 -2.24228 -0.00714 -0.00086 -0.16394 -0.16611 -2.40839 D10 0.03163 -0.00284 -0.00058 -0.00447 -0.00559 0.02604 D11 -2.95455 -0.00279 0.00028 -0.01358 -0.01320 -2.96776 D12 3.02256 -0.00113 -0.00074 0.00759 0.00581 3.02837 D13 0.03638 -0.00108 0.00012 -0.00151 -0.00180 0.03457 D14 -0.11082 0.00014 -0.00017 -0.01666 -0.01697 -0.12778 D15 3.01160 0.00232 -0.00045 0.00496 0.00432 3.01592 D16 -3.10894 -0.00054 0.00006 -0.02205 -0.02150 -3.13044 D17 0.01348 0.00164 -0.00023 -0.00043 -0.00021 0.01326 D18 -3.07344 0.00925 0.00070 -0.03212 -0.03048 -3.10393 D19 0.82871 -0.01359 0.00032 -0.13108 -0.13100 0.69771 D20 -0.08704 0.00842 -0.00015 -0.02398 -0.02387 -0.11091 D21 -2.46807 -0.01442 -0.00053 -0.12294 -0.12440 -2.59246 D22 -0.05911 -0.00023 0.00002 0.00226 0.00242 -0.05669 D23 3.08479 -0.00062 -0.00027 0.01434 0.01404 3.09883 D24 -3.06316 0.00373 0.00076 -0.00167 -0.00023 -3.06339 D25 0.08074 0.00334 0.00047 0.01042 0.01139 0.09213 D26 -0.04338 -0.00084 0.00019 0.00155 0.00157 -0.04181 D27 3.11757 -0.00131 0.00024 -0.01150 -0.01151 3.10606 D28 3.07850 0.00139 -0.00010 0.02339 0.02349 3.10199 D29 -0.04373 0.00092 -0.00005 0.01034 0.01041 -0.03332 D30 0.03192 0.00071 -0.00005 -0.00133 -0.00126 0.03066 D31 -3.12126 0.00010 -0.00019 0.00756 0.00735 -3.11390 D32 -3.11210 0.00113 0.00024 -0.01406 -0.01352 -3.12562 D33 0.01791 0.00052 0.00011 -0.00516 -0.00491 0.01300 D34 0.02150 -0.00063 -0.00005 -0.00097 -0.00113 0.02037 D35 -3.13887 -0.00017 -0.00009 0.01188 0.01162 -3.12725 D36 -3.10885 -0.00004 0.00009 -0.00969 -0.00951 -3.11836 D37 0.01396 0.00042 0.00004 0.00316 0.00324 0.01720 D38 1.33911 -0.00613 0.00205 0.05448 0.05654 1.39565 Item Value Threshold Converged? Maximum Force 0.031131 0.000450 NO RMS Force 0.007410 0.000300 NO Maximum Displacement 0.339270 0.001800 NO RMS Displacement 0.071686 0.001200 NO Predicted change in Energy=-7.356597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168560 1.821632 -0.525523 2 6 0 0.893030 0.978787 -0.285348 3 6 0 0.773446 -0.474427 -0.526470 4 6 0 -0.339140 -1.117707 -1.020243 5 1 0 2.150600 2.543406 0.550118 6 1 0 -0.865084 1.706106 -1.346892 7 6 0 2.094020 1.471702 0.375901 8 6 0 1.865444 -1.311332 -0.034864 9 1 0 -0.305518 -2.187517 -1.115018 10 6 0 2.962109 -0.786215 0.550231 11 6 0 3.090139 0.641850 0.752607 12 1 0 1.751563 -2.384983 -0.179074 13 1 0 3.782062 -1.418773 0.890218 14 1 0 4.000844 1.009941 1.216451 15 16 0 -1.758393 -0.379328 0.768756 16 8 0 -1.781529 1.031442 0.329357 17 8 0 -1.194507 -0.949881 1.956925 18 1 0 -0.889754 -0.633438 -1.815609 19 1 0 -0.169043 2.795837 -0.030343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376606 0.000000 3 C 2.481786 1.477928 0.000000 4 C 2.985558 2.540394 1.376760 0.000000 5 H 2.656400 2.174286 3.487536 4.697722 0.000000 6 H 1.083116 2.178723 2.848262 2.890889 3.659791 7 C 2.460545 1.456912 2.519049 3.817660 1.087245 8 C 3.767410 2.500595 1.461008 2.422530 3.909287 9 H 4.054570 3.485735 2.108372 1.074526 5.584517 10 C 4.214166 2.845086 2.459012 3.670765 3.427087 11 C 3.693862 2.453195 2.872138 4.242522 2.130646 12 H 4.637080 3.473230 2.174310 2.585458 4.997997 13 H 5.302071 3.934051 3.456958 4.552451 4.298395 14 H 4.590996 3.451794 3.956920 5.325894 2.493776 15 S 3.007815 3.160009 2.845499 2.400000 4.885735 16 O 1.989193 2.744795 3.086742 2.919032 4.218579 17 O 3.859585 3.620133 3.204082 3.102152 5.037053 18 H 2.865626 2.849436 2.110308 1.081804 4.993271 19 H 1.092831 2.120070 3.439339 4.040379 2.404454 6 7 8 9 10 6 H 0.000000 7 C 3.432092 0.000000 8 C 4.275761 2.822455 0.000000 9 H 3.940455 4.622825 2.578276 0.000000 10 C 4.945518 2.425317 1.349354 3.926077 0.000000 11 C 4.602644 1.350117 2.436167 4.798315 1.448005 12 H 4.994763 3.911432 1.089263 2.268604 2.133862 13 H 6.030381 3.386570 2.130902 4.617385 1.089974 14 H 5.543702 2.134415 3.393233 5.848439 2.179220 15 S 3.102097 4.292055 3.827092 2.988143 4.743042 16 O 2.026044 3.900753 4.349903 3.824464 5.084758 17 O 4.251823 4.379282 3.668947 3.429122 4.391244 18 H 2.386162 4.258784 3.349882 1.802033 4.522984 19 H 1.845343 2.653266 4.583447 5.101859 4.792940 11 12 13 14 15 11 C 0.000000 12 H 3.438246 0.000000 13 H 2.178041 2.489954 0.000000 14 H 1.086290 4.304912 2.460274 0.000000 15 S 4.954930 4.152207 5.638425 5.941322 0.000000 16 O 4.905514 4.940972 6.105052 5.850063 1.477795 17 O 4.726752 3.911692 5.111160 5.601864 1.433612 18 H 4.905267 3.566892 5.455650 5.984316 2.738257 19 H 3.984336 5.527363 5.849922 4.704452 3.639542 16 17 18 19 16 O 0.000000 17 O 2.630440 0.000000 18 H 2.857966 3.798029 0.000000 19 H 2.417144 4.362478 3.932750 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304805 1.915132 -0.515875 2 6 0 0.694977 0.980523 -0.367594 3 6 0 0.513519 -0.403411 -0.853466 4 6 0 -0.600343 -0.887323 -1.502009 5 1 0 1.981710 2.306664 0.778349 6 1 0 -0.956840 1.978836 -1.378390 7 6 0 1.879189 1.283514 0.425142 8 6 0 1.529113 -1.375222 -0.455098 9 1 0 -0.617525 -1.927179 -1.772216 10 6 0 2.615507 -1.021625 0.262867 11 6 0 2.806344 0.343373 0.706805 12 1 0 1.367600 -2.401672 -0.781911 13 1 0 3.379589 -1.750643 0.532597 14 1 0 3.706242 0.573688 1.269979 15 16 0 -2.081715 -0.365836 0.312816 16 8 0 -2.004672 1.096553 0.114420 17 8 0 -1.619608 -1.156928 1.415482 18 1 0 -1.076901 -0.246331 -2.231613 19 1 0 -0.283207 2.793241 0.134307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6912993 0.7894996 0.6841734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4123096708 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 -0.035334 0.000069 0.007516 Ang= -4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465669393475E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0001 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 -0.000469933 0.005276027 -0.002392219 2 6 -0.004825052 -0.025817282 -0.001375792 3 6 0.010796760 0.016220567 0.012028279 4 6 0.004937557 0.016876352 -0.006783215 5 1 0.000793342 0.001861456 -0.000177766 6 1 -0.000767694 0.000020484 -0.001461690 7 6 -0.009128529 0.000198410 -0.000378483 8 6 -0.003106685 -0.000047688 -0.001763604 9 1 -0.008440651 -0.004309400 0.003372520 10 6 0.006106087 0.003150360 0.002926955 11 6 0.004212547 -0.005215494 0.000800134 12 1 0.001356704 -0.000870285 0.000637331 13 1 0.000418874 -0.000126138 0.000401977 14 1 0.000627381 0.000186584 0.000506869 15 16 0.005017881 -0.000026392 -0.011073235 16 8 0.010642338 -0.010117186 0.009059985 17 8 -0.002617261 0.004012160 -0.005880778 18 1 -0.011131144 -0.000811892 0.005519887 19 1 -0.004422523 -0.000460643 -0.003967157 ------------------------------------------------------------------- Cartesian Forces: Max 0.025817282 RMS 0.006764636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024205332 RMS 0.005407094 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.81D-03 DEPred=-7.36D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D+00 1.4365D+00 Trust test= 1.20D+00 RLast= 4.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00955 0.01427 0.01664 0.02030 Eigenvalues --- 0.02058 0.02082 0.02126 0.02129 0.02147 Eigenvalues --- 0.02287 0.03783 0.04449 0.05504 0.07104 Eigenvalues --- 0.10134 0.11471 0.14498 0.15958 0.15994 Eigenvalues --- 0.16001 0.16262 0.16349 0.18599 0.21249 Eigenvalues --- 0.21987 0.22461 0.23982 0.24418 0.24805 Eigenvalues --- 0.29802 0.30047 0.31996 0.32354 0.32520 Eigenvalues --- 0.32830 0.34757 0.34912 0.34951 0.35010 Eigenvalues --- 0.35458 0.39818 0.41399 0.43056 0.43986 Eigenvalues --- 0.45725 0.48921 0.57480 0.894041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.45908188D-03 EMin= 3.99407345D-03 Quartic linear search produced a step of 0.75381. Iteration 1 RMS(Cart)= 0.07333921 RMS(Int)= 0.00553109 Iteration 2 RMS(Cart)= 0.00515032 RMS(Int)= 0.00294916 Iteration 3 RMS(Cart)= 0.00004728 RMS(Int)= 0.00294912 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00294912 Iteration 1 RMS(Cart)= 0.00072096 RMS(Int)= 0.00010714 Iteration 2 RMS(Cart)= 0.00004273 RMS(Int)= 0.00011008 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00011043 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60141 0.00388 -0.00967 0.01933 0.00796 2.60936 R2 2.04679 0.00160 0.00931 0.00641 0.01572 2.06251 R3 3.75903 -0.00149 0.00000 0.00000 0.00000 3.75903 R4 2.06515 -0.00221 0.00054 -0.00657 -0.00603 2.05912 R5 2.79288 -0.02421 0.00643 -0.03195 -0.02713 2.76575 R6 2.75317 -0.00162 0.00778 -0.01307 -0.00553 2.74764 R7 2.60170 0.00459 -0.04300 0.03862 -0.00410 2.59760 R8 2.76091 0.00353 0.01607 0.00305 0.01899 2.77990 R9 2.03056 0.00373 0.00659 0.00739 0.01398 2.04454 R10 4.53534 -0.01483 0.00000 0.00000 0.00000 4.53534 R11 2.04431 0.00124 0.01006 0.00273 0.01278 2.05710 R12 2.05460 0.00185 -0.00126 0.00580 0.00454 2.05914 R13 2.55135 0.00649 -0.01424 0.01625 0.00216 2.55351 R14 2.54991 0.00588 -0.01813 0.01898 0.00110 2.55101 R15 2.05841 0.00063 -0.00009 0.00241 0.00232 2.06073 R16 2.73633 -0.00256 0.01433 -0.00724 0.00749 2.74382 R17 2.05975 0.00051 0.00006 0.00108 0.00114 2.06089 R18 2.05279 0.00081 -0.00011 0.00236 0.00225 2.05504 R19 2.79263 -0.01001 -0.00411 -0.03492 -0.03878 2.75385 R20 2.70913 -0.00750 -0.00669 -0.01117 -0.01786 2.69127 A1 2.16871 -0.00028 0.03825 -0.00273 0.03513 2.20384 A2 1.88296 -0.00359 -0.01601 -0.02984 -0.05259 1.83037 A3 2.05679 0.00361 -0.02254 0.03690 0.01426 2.07105 A4 1.33058 0.00282 -0.02878 0.03036 0.00387 1.33445 A5 2.02463 -0.00298 -0.01178 -0.02538 -0.03757 1.98706 A6 1.73051 -0.00126 0.03501 -0.04009 0.00078 1.73129 A7 2.10733 -0.00224 -0.02376 0.02234 -0.00610 2.10123 A8 2.10336 0.00051 0.03624 -0.02346 0.01635 2.11971 A9 2.06396 0.00182 -0.01179 0.00251 -0.00841 2.05555 A10 2.19362 -0.01821 -0.02056 -0.02036 -0.04339 2.15023 A11 2.03518 0.00447 0.00558 0.00452 0.01017 2.04535 A12 2.04546 0.01362 0.01549 0.02038 0.03745 2.08292 A13 2.06183 0.00850 0.01344 0.04011 0.04174 2.10357 A14 2.05538 0.01073 0.02889 0.05821 0.07533 2.13071 A15 1.97878 -0.00621 0.00964 0.00135 -0.00178 1.97700 A16 2.03657 0.00013 -0.01652 -0.00294 -0.01920 2.01737 A17 2.12572 0.00060 0.00640 0.00588 0.01150 2.13723 A18 2.12088 -0.00073 0.01025 -0.00294 0.00756 2.12844 A19 2.12992 -0.00157 -0.00216 0.00213 -0.00049 2.12943 A20 2.02854 0.00244 -0.00029 0.00420 0.00411 2.03265 A21 2.12464 -0.00086 0.00239 -0.00622 -0.00362 2.12102 A22 2.11328 -0.00349 -0.00092 -0.01036 -0.01122 2.10206 A23 2.11858 0.00198 0.00568 0.00750 0.01314 2.13172 A24 2.05132 0.00150 -0.00472 0.00285 -0.00192 2.04940 A25 2.09666 -0.00184 0.00301 -0.00341 -0.00049 2.09616 A26 2.12870 0.00099 0.00543 0.00197 0.00738 2.13608 A27 2.05781 0.00084 -0.00833 0.00146 -0.00689 2.05092 A28 2.25560 -0.00306 0.03459 0.00824 0.04282 2.29842 A29 2.08784 0.01291 0.03356 0.02506 0.04980 2.13764 D1 -0.64332 0.00137 0.10538 -0.00477 0.10107 -0.54225 D2 2.64068 0.00052 0.10066 -0.01659 0.08554 2.72621 D3 0.84470 0.00242 0.07140 0.01253 0.07802 0.92272 D4 -2.15448 0.00157 0.06667 0.00071 0.06248 -2.09200 D5 2.78319 0.00034 0.09193 -0.03821 0.05045 2.83364 D6 -0.21599 -0.00052 0.08720 -0.05002 0.03491 -0.18108 D7 -0.25629 -0.00273 -0.13947 -0.06105 -0.20217 -0.45845 D8 1.87305 -0.00207 -0.10540 -0.05442 -0.15948 1.71356 D9 -2.40839 -0.00471 -0.12522 -0.07080 -0.19812 -2.60651 D10 0.02604 -0.00100 -0.00422 0.02547 0.01950 0.04554 D11 -2.96776 -0.00135 -0.00995 -0.01376 -0.02352 -2.99128 D12 3.02837 -0.00027 0.00438 0.03489 0.03646 3.06483 D13 0.03457 -0.00061 -0.00136 -0.00433 -0.00656 0.02801 D14 -0.12778 0.00031 -0.01279 -0.00252 -0.01577 -0.14355 D15 3.01592 0.00133 0.00326 -0.00246 0.00022 3.01615 D16 -3.13044 -0.00020 -0.01621 -0.01571 -0.03103 3.12171 D17 0.01326 0.00082 -0.00016 -0.01566 -0.01504 -0.00178 D18 -3.10393 0.00767 -0.02298 0.07631 0.05619 -3.04773 D19 0.69771 -0.01021 -0.09875 -0.07860 -0.17868 0.51903 D20 -0.11091 0.00731 -0.01800 0.11452 0.09785 -0.01306 D21 -2.59246 -0.01058 -0.09377 -0.04039 -0.13702 -2.72949 D22 -0.05669 0.00001 0.00182 0.01955 0.02187 -0.03481 D23 3.09883 -0.00057 0.01059 0.01051 0.02141 3.12024 D24 -3.06339 0.00242 -0.00017 -0.01280 -0.01245 -3.07584 D25 0.09213 0.00184 0.00859 -0.02184 -0.01292 0.07921 D26 -0.04181 -0.00031 0.00118 0.02095 0.02193 -0.01988 D27 3.10606 -0.00042 -0.00868 0.01792 0.00896 3.11502 D28 3.10199 0.00075 0.01771 0.02101 0.03896 3.14096 D29 -0.03332 0.00065 0.00785 0.01798 0.02599 -0.00733 D30 0.03066 0.00027 -0.00095 -0.01572 -0.01644 0.01422 D31 -3.11390 -0.00031 0.00554 -0.01818 -0.01259 -3.12650 D32 -3.12562 0.00090 -0.01019 -0.00609 -0.01589 -3.14151 D33 0.01300 0.00033 -0.00370 -0.00855 -0.01204 0.00096 D34 0.02037 -0.00042 -0.00085 -0.00559 -0.00651 0.01386 D35 -3.12725 -0.00032 0.00876 -0.00267 0.00589 -3.12136 D36 -3.11836 0.00013 -0.00717 -0.00323 -0.01020 -3.12856 D37 0.01720 0.00023 0.00244 -0.00031 0.00220 0.01940 D38 1.39565 0.00002 0.04262 0.05256 0.09518 1.49083 Item Value Threshold Converged? Maximum Force 0.023924 0.000450 NO RMS Force 0.005218 0.000300 NO Maximum Displacement 0.344088 0.001800 NO RMS Displacement 0.073744 0.001200 NO Predicted change in Energy=-6.516665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157277 1.811309 -0.569777 2 6 0 0.907122 0.976431 -0.292852 3 6 0 0.792693 -0.466316 -0.510645 4 6 0 -0.328207 -1.061166 -1.039077 5 1 0 2.164181 2.550294 0.489859 6 1 0 -0.912639 1.659768 -1.342881 7 6 0 2.107369 1.469532 0.363146 8 6 0 1.890269 -1.310291 -0.013607 9 1 0 -0.400748 -2.138847 -1.101556 10 6 0 2.981902 -0.786325 0.583150 11 6 0 3.100006 0.648552 0.771269 12 1 0 1.783144 -2.385059 -0.163824 13 1 0 3.803096 -1.408938 0.940008 14 1 0 4.007998 1.020642 1.240004 15 16 0 -1.768090 -0.387256 0.758862 16 8 0 -1.691898 1.029295 0.425353 17 8 0 -1.244725 -1.131965 1.854184 18 1 0 -0.980174 -0.544750 -1.741383 19 1 0 -0.162296 2.812193 -0.139054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380816 0.000000 3 C 2.468504 1.463573 0.000000 4 C 2.915574 2.496936 1.374592 0.000000 5 H 2.656708 2.160991 3.461492 4.646750 0.000000 6 H 1.091433 2.209308 2.849738 2.799525 3.690365 7 C 2.473011 1.453986 2.497877 3.781890 1.089647 8 C 3.774408 2.504726 1.471058 2.456682 3.902899 9 H 3.993219 3.474116 2.137952 1.081925 5.576693 10 C 4.234547 2.859965 2.468082 3.696482 3.436625 11 C 3.709488 2.459390 2.865297 4.237114 2.138126 12 H 4.641071 3.476159 2.186974 2.641319 4.993016 13 H 5.322969 3.949253 3.472097 4.594060 4.308619 14 H 4.609770 3.459340 3.951456 5.322669 2.510421 15 S 3.032109 3.181588 2.859284 2.400000 4.915721 16 O 1.989193 2.696946 3.047316 2.893827 4.145714 17 O 3.964970 3.699397 3.191641 3.035782 5.200101 18 H 2.756960 2.823848 2.159612 1.088568 4.944159 19 H 1.089641 2.130101 3.434925 3.980010 2.424174 6 7 8 9 10 6 H 0.000000 7 C 3.473783 0.000000 8 C 4.294707 2.813625 0.000000 9 H 3.840540 4.632105 2.668126 0.000000 10 C 4.986022 2.429423 1.349934 4.013711 0.000000 11 C 4.646881 1.351258 2.432398 4.851015 1.451967 12 H 5.001805 3.903933 1.090490 2.389424 2.133294 13 H 6.071795 3.390258 2.139631 4.730017 1.090576 14 H 5.593965 2.140741 3.389626 5.907818 2.179325 15 S 3.056047 4.315487 3.851271 2.898077 4.769963 16 O 2.032583 3.825194 4.300961 3.746418 5.016551 17 O 4.257379 4.497500 3.653577 3.234580 4.427117 18 H 2.241264 4.244914 3.436670 1.812804 4.599984 19 H 1.827648 2.684460 4.606911 5.049363 4.832897 11 12 13 14 15 11 C 0.000000 12 H 3.436761 0.000000 13 H 2.180843 2.500293 0.000000 14 H 1.087480 4.303430 2.456591 0.000000 15 S 4.977088 4.177778 5.666989 5.964634 0.000000 16 O 4.819436 4.907226 6.033640 5.757825 1.457275 17 O 4.818675 3.848454 5.137405 5.709819 1.424160 18 H 4.938143 3.675780 5.551248 6.018386 2.626183 19 H 4.019035 5.549485 5.891236 4.743713 3.690704 16 17 18 19 16 O 0.000000 17 O 2.629176 0.000000 18 H 2.771085 3.652794 0.000000 19 H 2.415980 4.549838 3.808602 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262112 1.945945 -0.497336 2 6 0 0.719936 0.987135 -0.345945 3 6 0 0.511051 -0.372191 -0.846589 4 6 0 -0.619336 -0.758367 -1.526734 5 1 0 2.044310 2.270366 0.780657 6 1 0 -0.981785 2.009541 -1.315414 7 6 0 1.914557 1.242675 0.442507 8 6 0 1.513025 -1.384931 -0.479960 9 1 0 -0.768148 -1.794056 -1.801990 10 6 0 2.605146 -1.078727 0.252047 11 6 0 2.818781 0.278292 0.722226 12 1 0 1.334953 -2.398029 -0.842025 13 1 0 3.356318 -1.824922 0.513369 14 1 0 3.724001 0.475971 1.291535 15 16 0 -2.104357 -0.323735 0.307880 16 8 0 -1.904359 1.119011 0.261675 17 8 0 -1.700490 -1.306082 1.256625 18 1 0 -1.190408 -0.063899 -2.140389 19 1 0 -0.217025 2.842362 0.120500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6969847 0.7919249 0.6772167 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6193916218 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.024085 0.000011 0.009315 Ang= -2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.226644938476E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.002751156 0.002866186 -0.000191137 2 6 -0.008766366 -0.012913076 -0.003960640 3 6 0.007674346 0.002422526 0.002617345 4 6 -0.003548315 0.006157186 0.000520683 5 1 0.001891369 0.000804724 0.001357478 6 1 0.004905205 -0.001243212 0.000456096 7 6 -0.005004753 0.004644717 0.000351842 8 6 -0.007811682 0.000732449 -0.003606808 9 1 -0.002093868 0.000800161 0.000359848 10 6 0.002793714 0.005337209 0.002075564 11 6 0.002707210 -0.005041957 -0.000078463 12 1 0.000138990 0.000469579 0.000412346 13 1 -0.000707879 -0.000114441 -0.000322009 14 1 -0.000470982 0.000616283 0.000094443 15 16 0.005296155 -0.005230317 -0.009146249 16 8 0.004065071 0.000510148 0.005545551 17 8 -0.001405483 0.001257646 0.001475729 18 1 0.000070195 -0.001959550 0.004384008 19 1 -0.002484083 -0.000116260 -0.002345625 ------------------------------------------------------------------- Cartesian Forces: Max 0.012913076 RMS 0.003879583 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 0.008818929 RMS 0.002626374 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.92D-03 DEPred=-6.52D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 5.0454D+00 1.4819D+00 Trust test= 1.06D+00 RLast= 4.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00948 0.01414 0.01648 0.02042 Eigenvalues --- 0.02055 0.02081 0.02126 0.02130 0.02147 Eigenvalues --- 0.02259 0.03646 0.04479 0.05181 0.06951 Eigenvalues --- 0.09998 0.11820 0.14649 0.15742 0.15993 Eigenvalues --- 0.16000 0.16051 0.16342 0.18507 0.20824 Eigenvalues --- 0.21992 0.22489 0.23973 0.24204 0.25793 Eigenvalues --- 0.29696 0.30337 0.31894 0.32480 0.32536 Eigenvalues --- 0.32858 0.34736 0.34946 0.34969 0.35015 Eigenvalues --- 0.35924 0.39730 0.41944 0.43009 0.43842 Eigenvalues --- 0.46146 0.47795 0.52454 0.895271000.00000 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=-3.47845464D-03 EMin= 3.32666015D-03 Quartic linear search produced a step of 0.28584. Iteration 1 RMS(Cart)= 0.08761354 RMS(Int)= 0.01144256 Iteration 2 RMS(Cart)= 0.02306135 RMS(Int)= 0.00201111 Iteration 3 RMS(Cart)= 0.00056301 RMS(Int)= 0.00196362 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00196362 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00196362 Iteration 1 RMS(Cart)= 0.00078763 RMS(Int)= 0.00012126 Iteration 2 RMS(Cart)= 0.00005148 RMS(Int)= 0.00012490 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00012538 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60936 -0.00634 0.00227 -0.04085 -0.04013 2.56923 R2 2.06251 -0.00355 0.00449 -0.01516 -0.01067 2.05184 R3 3.75903 0.00038 0.00000 0.00000 0.00000 3.75903 R4 2.05912 -0.00102 -0.00172 -0.00398 -0.00571 2.05342 R5 2.76575 -0.00882 -0.00775 -0.00471 -0.01402 2.75173 R6 2.74764 0.00081 -0.00158 0.00243 0.00066 2.74830 R7 2.59760 -0.00032 -0.00117 -0.01504 -0.01602 2.58158 R8 2.77990 -0.00635 0.00543 -0.01573 -0.01042 2.76947 R9 2.04454 -0.00068 0.00400 -0.00665 -0.00266 2.04188 R10 4.53534 -0.00855 0.00000 0.00000 0.00000 4.53534 R11 2.05710 -0.00380 0.00365 -0.01458 -0.01093 2.04617 R12 2.05914 0.00105 0.00130 0.00184 0.00314 2.06227 R13 2.55351 0.00226 0.00062 -0.00145 -0.00068 2.55283 R14 2.55101 0.00394 0.00031 0.00259 0.00310 2.55411 R15 2.06073 -0.00053 0.00066 -0.00228 -0.00162 2.05911 R16 2.74382 -0.00260 0.00214 0.00022 0.00269 2.74651 R17 2.06089 -0.00057 0.00032 -0.00263 -0.00230 2.05859 R18 2.05504 -0.00014 0.00064 -0.00135 -0.00070 2.05434 R19 2.75385 0.00130 -0.01108 0.00368 -0.00714 2.74671 R20 2.69127 -0.00004 -0.00511 -0.00026 -0.00537 2.68591 A1 2.20384 -0.00483 0.01004 -0.02819 -0.01811 2.18572 A2 1.83037 -0.00595 -0.01503 -0.05454 -0.07654 1.75383 A3 2.07105 0.00519 0.00408 0.03583 0.04023 2.11128 A4 1.33445 0.00580 0.00111 0.04184 0.04296 1.37741 A5 1.98706 -0.00035 -0.01074 -0.00616 -0.01743 1.96963 A6 1.73129 -0.00057 0.00022 0.00267 0.00989 1.74118 A7 2.10123 -0.00127 -0.00174 -0.01433 -0.02037 2.08087 A8 2.11971 -0.00161 0.00467 -0.00071 0.00732 2.12702 A9 2.05555 0.00289 -0.00241 0.01313 0.01143 2.06698 A10 2.15023 -0.00552 -0.01240 -0.00828 -0.02281 2.12742 A11 2.04535 0.00158 0.00291 -0.00089 0.00221 2.04756 A12 2.08292 0.00390 0.01071 0.00589 0.01791 2.10083 A13 2.10357 0.00212 0.01193 0.00158 0.01037 2.11394 A14 2.13071 0.00113 0.02153 -0.00839 0.01002 2.14072 A15 1.97700 -0.00173 -0.00051 -0.00082 -0.00467 1.97233 A16 2.01737 0.00372 -0.00549 0.01882 0.01360 2.03097 A17 2.13723 -0.00289 0.00329 -0.01456 -0.01184 2.12539 A18 2.12844 -0.00083 0.00216 -0.00415 -0.00173 2.12671 A19 2.12943 -0.00115 -0.00014 -0.00646 -0.00701 2.12242 A20 2.03265 0.00081 0.00117 0.00041 0.00179 2.03444 A21 2.12102 0.00034 -0.00103 0.00608 0.00526 2.12628 A22 2.10206 0.00053 -0.00321 0.00797 0.00479 2.10685 A23 2.13172 -0.00082 0.00376 -0.00676 -0.00302 2.12871 A24 2.04940 0.00029 -0.00055 -0.00121 -0.00178 2.04762 A25 2.09616 -0.00097 -0.00014 0.00037 0.00018 2.09634 A26 2.13608 -0.00026 0.00211 -0.00400 -0.00191 2.13417 A27 2.05092 0.00124 -0.00197 0.00372 0.00174 2.05266 A28 2.29842 -0.00283 0.01224 0.02270 0.03494 2.33336 A29 2.13764 0.00441 0.01423 0.00035 0.00465 2.14229 D1 -0.54225 0.00091 0.02889 0.09688 0.12535 -0.41690 D2 2.72621 0.00056 0.02445 0.11396 0.13889 2.86511 D3 0.92272 0.00305 0.02230 0.10534 0.12242 1.04514 D4 -2.09200 0.00270 0.01786 0.12242 0.13596 -1.95604 D5 2.83364 0.00081 0.01442 0.08891 0.09979 2.93342 D6 -0.18108 0.00045 0.00998 0.10598 0.11333 -0.06775 D7 -0.45845 0.00239 -0.05779 -0.18503 -0.24303 -0.70148 D8 1.71356 -0.00108 -0.04559 -0.20180 -0.24794 1.46563 D9 -2.60651 -0.00089 -0.05663 -0.20551 -0.26357 -2.87008 D10 0.04554 -0.00025 0.00557 -0.01031 -0.00606 0.03948 D11 -2.99128 -0.00005 -0.00672 0.02593 0.01899 -2.97228 D12 3.06483 -0.00022 0.01042 -0.02766 -0.01933 3.04550 D13 0.02801 -0.00001 -0.00188 0.00858 0.00572 0.03373 D14 -0.14355 0.00025 -0.00451 -0.00917 -0.01438 -0.15793 D15 3.01615 0.00032 0.00006 -0.01608 -0.01639 2.99976 D16 3.12171 0.00018 -0.00887 0.00938 0.00129 3.12300 D17 -0.00178 0.00026 -0.00430 0.00246 -0.00072 -0.00249 D18 -3.04773 0.00150 0.01606 -0.02945 -0.01225 -3.05998 D19 0.51903 -0.00239 -0.05107 -0.00779 -0.05869 0.46034 D20 -0.01306 0.00114 0.02797 -0.06684 -0.03905 -0.05211 D21 -2.72949 -0.00275 -0.03917 -0.04518 -0.08549 -2.81497 D22 -0.03481 -0.00014 0.00625 -0.01267 -0.00611 -0.04092 D23 3.12024 -0.00036 0.00612 -0.01501 -0.00895 3.11129 D24 -3.07584 0.00064 -0.00356 0.02298 0.02108 -3.05477 D25 0.07921 0.00042 -0.00369 0.02065 0.01824 0.09745 D26 -0.01988 -0.00024 0.00627 -0.00968 -0.00384 -0.02372 D27 3.11502 0.00006 0.00256 0.00624 0.00843 3.12345 D28 3.14096 -0.00020 0.01114 -0.01725 -0.00610 3.13485 D29 -0.00733 0.00009 0.00743 -0.00133 0.00616 -0.00117 D30 0.01422 0.00012 -0.00470 0.00600 0.00175 0.01597 D31 -3.12650 -0.00006 -0.00360 0.00137 -0.00229 -3.12879 D32 -3.14151 0.00036 -0.00454 0.00841 0.00470 -3.13681 D33 0.00096 0.00017 -0.00344 0.00378 0.00067 0.00162 D34 0.01386 0.00005 -0.00186 0.00561 0.00344 0.01730 D35 -3.12136 -0.00023 0.00168 -0.00952 -0.00825 -3.12961 D36 -3.12856 0.00023 -0.00292 0.01002 0.00729 -3.12127 D37 0.01940 -0.00005 0.00063 -0.00511 -0.00440 0.01500 D38 1.49083 0.00432 0.02721 0.15480 0.18201 1.67284 Item Value Threshold Converged? Maximum Force 0.008651 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.318808 0.001800 NO RMS Displacement 0.084570 0.001200 NO Predicted change in Energy=-2.468458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140303 1.788076 -0.623425 2 6 0 0.914241 0.982492 -0.327749 3 6 0 0.793703 -0.453060 -0.539983 4 6 0 -0.334014 -1.011940 -1.071180 5 1 0 2.161199 2.566985 0.478618 6 1 0 -0.931196 1.551098 -1.328594 7 6 0 2.096933 1.484786 0.353454 8 6 0 1.862588 -1.303523 -0.008935 9 1 0 -0.440071 -2.084028 -1.154246 10 6 0 2.943042 -0.779068 0.611002 11 6 0 3.071580 0.657514 0.790046 12 1 0 1.745575 -2.377762 -0.148993 13 1 0 3.746523 -1.404955 0.997502 14 1 0 3.966636 1.025390 1.285371 15 16 0 -1.677698 -0.392440 0.818459 16 8 0 -1.523192 1.034974 0.592036 17 8 0 -1.203736 -1.284963 1.817916 18 1 0 -1.001792 -0.468486 -1.727805 19 1 0 -0.158291 2.826012 -0.302315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359578 0.000000 3 C 2.429408 1.456153 0.000000 4 C 2.842200 2.467507 1.366113 0.000000 5 H 2.667978 2.171578 3.468179 4.629975 0.000000 6 H 1.085787 2.175003 2.759317 2.644248 3.723029 7 C 2.459980 1.454337 2.500376 3.764668 1.091307 8 C 3.734589 2.495369 1.465542 2.457325 3.912506 9 H 3.919799 3.452652 2.135317 1.080519 5.573578 10 C 4.197744 2.846117 2.459818 3.690943 3.438732 11 C 3.686769 2.451364 2.862005 4.224844 2.138191 12 H 4.597372 3.466176 2.182524 2.653410 5.001716 13 H 5.284910 3.934211 3.462529 4.591806 4.307993 14 H 4.592618 3.452696 3.947813 5.310333 2.507382 15 S 3.032699 3.149981 2.820791 2.400000 4.859097 16 O 1.989193 2.605732 2.977199 2.893144 3.991824 17 O 4.066277 3.772408 3.200237 3.029494 5.287156 18 H 2.655916 2.781488 2.152896 1.082786 4.907840 19 H 1.086621 2.132964 3.422731 3.918151 2.461094 6 7 8 9 10 6 H 0.000000 7 C 3.464570 0.000000 8 C 4.206612 2.821508 0.000000 9 H 3.672293 4.630981 2.687595 0.000000 10 C 4.919494 2.430487 1.351575 4.032924 0.000000 11 C 4.616204 1.350899 2.438380 4.860866 1.453392 12 H 4.898213 3.910905 1.089632 2.423605 2.137134 13 H 6.002501 3.389181 2.138321 4.755915 1.089357 14 H 5.576552 2.138995 3.395008 5.919399 2.181419 15 S 2.990726 4.241232 3.748103 2.878325 4.641526 16 O 2.075009 3.655757 4.158513 3.735080 4.820617 17 O 4.244767 4.550887 3.569323 3.171031 4.348372 18 H 2.059872 4.212957 3.443322 1.804016 4.596541 19 H 1.809982 2.704618 4.606851 4.991360 4.842419 11 12 13 14 15 11 C 0.000000 12 H 3.442816 0.000000 13 H 2.179992 2.502918 0.000000 14 H 1.087108 4.309519 2.457213 0.000000 15 S 4.864037 4.073850 5.520816 5.838386 0.000000 16 O 4.614500 4.783379 5.821301 5.533445 1.453496 17 O 4.807084 3.709632 5.019217 5.688064 1.421321 18 H 4.919330 3.699460 5.554346 5.999680 2.635544 19 H 4.040755 5.543236 5.902387 4.772631 3.731375 16 17 18 19 16 O 0.000000 17 O 2.643283 0.000000 18 H 2.813167 3.644112 0.000000 19 H 2.422939 4.742199 3.687442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199929 1.968706 -0.511081 2 6 0 0.740245 0.998698 -0.357419 3 6 0 0.484002 -0.330967 -0.892872 4 6 0 -0.656289 -0.622298 -1.586504 5 1 0 2.087780 2.209037 0.840488 6 1 0 -0.959896 1.987257 -1.286348 7 6 0 1.918549 1.195886 0.471927 8 6 0 1.417119 -1.397634 -0.519603 9 1 0 -0.868865 -1.629909 -1.913695 10 6 0 2.500657 -1.153453 0.250512 11 6 0 2.767277 0.183523 0.754256 12 1 0 1.197454 -2.393560 -0.903237 13 1 0 3.204388 -1.939506 0.521770 14 1 0 3.659137 0.325302 1.359474 15 16 0 -2.056508 -0.276295 0.331742 16 8 0 -1.736601 1.137422 0.439970 17 8 0 -1.750871 -1.415604 1.124656 18 1 0 -1.215134 0.126912 -2.133132 19 1 0 -0.130734 2.905875 0.034510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6610966 0.8236549 0.6997995 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 342.2070323195 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.022963 -0.001818 0.013829 Ang= -3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.375976815212E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 -0.010282217 0.016706788 -0.003333615 2 6 0.008417253 -0.012520504 0.000893019 3 6 0.009890203 -0.001233052 0.005239910 4 6 -0.007238232 -0.002356268 -0.001068722 5 1 0.000836458 -0.000330284 0.000779833 6 1 0.001471015 0.000031062 -0.002712862 7 6 -0.001142879 0.004242683 -0.000662275 8 6 -0.002489474 -0.000023602 -0.002824979 9 1 -0.001471199 -0.000614238 0.000053336 10 6 0.001634864 0.004132158 0.001231805 11 6 0.002128943 -0.005122465 0.000704991 12 1 0.000517914 -0.000005185 0.000551481 13 1 -0.000174805 -0.000440100 -0.000066698 14 1 -0.000096004 0.000334638 0.000064276 15 16 0.002659736 -0.002767527 -0.007898598 16 8 -0.001349116 -0.000590772 0.005168770 17 8 -0.000520449 0.001016260 0.002330219 18 1 -0.001323967 -0.000742908 0.001337429 19 1 -0.001468043 0.000283315 0.000212679 ------------------------------------------------------------------- Cartesian Forces: Max 0.016706788 RMS 0.004251373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018749211 RMS 0.002725351 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.49D-03 DEPred=-2.47D-03 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 5.0454D+00 1.7630D+00 Trust test= 6.05D-01 RLast= 5.88D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.01015 0.01409 0.01680 0.02038 Eigenvalues --- 0.02062 0.02087 0.02125 0.02129 0.02147 Eigenvalues --- 0.02393 0.03587 0.03935 0.04712 0.07246 Eigenvalues --- 0.09502 0.11580 0.13880 0.15047 0.15993 Eigenvalues --- 0.16000 0.16021 0.16329 0.18069 0.20964 Eigenvalues --- 0.21997 0.22533 0.22973 0.24174 0.25395 Eigenvalues --- 0.29902 0.31408 0.31777 0.32446 0.32517 Eigenvalues --- 0.33215 0.34716 0.34946 0.34970 0.35014 Eigenvalues --- 0.35904 0.40348 0.41971 0.43739 0.44687 Eigenvalues --- 0.46040 0.50492 0.57934 0.895251000.00000 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=-2.34292313D-03 EMin= 5.54265591D-03 Quartic linear search produced a step of -0.21258. Iteration 1 RMS(Cart)= 0.03830302 RMS(Int)= 0.00086945 Iteration 2 RMS(Cart)= 0.00095850 RMS(Int)= 0.00032766 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00032766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032766 Iteration 1 RMS(Cart)= 0.00011971 RMS(Int)= 0.00001804 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00001856 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56923 0.01875 0.00853 0.04360 0.05238 2.62161 R2 2.05184 0.00068 0.00227 -0.00048 0.00179 2.05363 R3 3.75903 0.00257 0.00000 0.00000 0.00000 3.75903 R4 2.05342 0.00036 0.00121 -0.00366 -0.00245 2.05097 R5 2.75173 0.00467 0.00298 -0.01839 -0.01518 2.73655 R6 2.74830 0.00278 -0.00014 -0.00046 -0.00058 2.74772 R7 2.58158 0.00951 0.00341 0.00823 0.01159 2.59317 R8 2.76947 -0.00138 0.00222 -0.02038 -0.01814 2.75133 R9 2.04188 0.00075 0.00056 0.00012 0.00069 2.04257 R10 4.53534 -0.00321 0.00000 0.00000 0.00000 4.53534 R11 2.04617 -0.00037 0.00232 -0.00934 -0.00702 2.03915 R12 2.06227 -0.00019 -0.00067 0.00268 0.00202 2.06429 R13 2.55283 0.00303 0.00014 0.00980 0.00993 2.56275 R14 2.55411 0.00174 -0.00066 0.00786 0.00718 2.56129 R15 2.05911 -0.00012 0.00034 -0.00149 -0.00114 2.05797 R16 2.74651 -0.00298 -0.00057 -0.01449 -0.01511 2.73140 R17 2.05859 0.00010 0.00049 -0.00187 -0.00138 2.05721 R18 2.05434 0.00006 0.00015 -0.00022 -0.00007 2.05426 R19 2.74671 0.00040 0.00152 0.01242 0.01389 2.76060 R20 2.68591 0.00083 0.00114 -0.00210 -0.00096 2.68495 A1 2.18572 -0.00200 0.00385 -0.03005 -0.02637 2.15936 A2 1.75383 -0.00207 0.01627 -0.02381 -0.00614 1.74769 A3 2.11128 0.00211 -0.00855 0.03695 0.02823 2.13951 A4 1.37741 0.00132 -0.00913 0.05253 0.04376 1.42117 A5 1.96963 -0.00020 0.00371 -0.00918 -0.00525 1.96438 A6 1.74118 0.00102 -0.00210 -0.02274 -0.02581 1.71537 A7 2.08087 0.00441 0.00433 0.02552 0.03057 2.11144 A8 2.12702 -0.00270 -0.00156 -0.02744 -0.02950 2.09752 A9 2.06698 -0.00170 -0.00243 0.00125 -0.00135 2.06563 A10 2.12742 0.00024 0.00485 -0.01258 -0.00737 2.12004 A11 2.04756 0.00028 -0.00047 0.00842 0.00786 2.05543 A12 2.10083 -0.00060 -0.00381 0.00396 -0.00003 2.10080 A13 2.11394 0.00111 -0.00220 0.01279 0.00991 2.12384 A14 2.14072 0.00120 -0.00213 0.01631 0.01350 2.15423 A15 1.97233 -0.00150 0.00099 -0.00394 -0.00365 1.96868 A16 2.03097 0.00124 -0.00289 0.02048 0.01756 2.04853 A17 2.12539 -0.00013 0.00252 -0.00597 -0.00341 2.12197 A18 2.12671 -0.00111 0.00037 -0.01460 -0.01426 2.11245 A19 2.12242 0.00048 0.00149 -0.00323 -0.00172 2.12070 A20 2.03444 0.00049 -0.00038 0.00897 0.00855 2.04299 A21 2.12628 -0.00096 -0.00112 -0.00564 -0.00679 2.11949 A22 2.10685 0.00073 -0.00102 0.00097 -0.00007 2.10678 A23 2.12871 -0.00084 0.00064 -0.00765 -0.00700 2.12170 A24 2.04762 0.00011 0.00038 0.00666 0.00705 2.05467 A25 2.09634 0.00037 -0.00004 -0.00080 -0.00086 2.09548 A26 2.13417 -0.00053 0.00041 -0.00705 -0.00663 2.12754 A27 2.05266 0.00016 -0.00037 0.00784 0.00748 2.06014 A28 2.33336 -0.00428 -0.00743 -0.01768 -0.02511 2.30826 A29 2.14229 -0.00250 -0.00099 0.01115 0.01168 2.15397 D1 -0.41690 -0.00184 -0.02665 -0.03340 -0.05985 -0.47675 D2 2.86511 -0.00176 -0.02953 -0.02802 -0.05744 2.80767 D3 1.04514 -0.00187 -0.02602 0.01146 -0.01389 1.03125 D4 -1.95604 -0.00179 -0.02890 0.01684 -0.01147 -1.96751 D5 2.93342 -0.00122 -0.02121 -0.01852 -0.03929 2.89413 D6 -0.06775 -0.00115 -0.02409 -0.01314 -0.03688 -0.10463 D7 -0.70148 0.00130 0.05166 -0.03839 0.01325 -0.68823 D8 1.46563 -0.00040 0.05271 -0.06172 -0.00859 1.45704 D9 -2.87008 -0.00062 0.05603 -0.06223 -0.00629 -2.87637 D10 0.03948 -0.00159 0.00129 -0.01709 -0.01565 0.02383 D11 -2.97228 -0.00081 -0.00404 -0.01574 -0.01975 -2.99203 D12 3.04550 -0.00177 0.00411 -0.02470 -0.02036 3.02514 D13 0.03373 -0.00099 -0.00122 -0.02335 -0.02446 0.00928 D14 -0.15793 0.00076 0.00306 0.00764 0.01079 -0.14714 D15 2.99976 0.00104 0.00348 0.01368 0.01724 3.01699 D16 3.12300 0.00036 -0.00027 0.01107 0.01058 3.13358 D17 -0.00249 0.00064 0.00015 0.01711 0.01702 0.01453 D18 -3.05998 0.00118 0.00260 0.05178 0.05437 -3.00561 D19 0.46034 -0.00116 0.01248 -0.02909 -0.01679 0.44355 D20 -0.05211 0.00044 0.00830 0.05066 0.05914 0.00703 D21 -2.81497 -0.00190 0.01817 -0.03021 -0.01203 -2.82701 D22 -0.04092 0.00065 0.00130 0.01584 0.01715 -0.02378 D23 3.11129 0.00000 0.00190 0.00625 0.00820 3.11949 D24 -3.05477 0.00135 -0.00448 0.01848 0.01368 -3.04109 D25 0.09745 0.00070 -0.00388 0.00888 0.00473 0.10218 D26 -0.02372 0.00007 0.00082 -0.00160 -0.00070 -0.02442 D27 3.12345 -0.00011 -0.00179 0.00206 0.00036 3.12381 D28 3.13485 0.00034 0.00130 0.00445 0.00568 3.14053 D29 -0.00117 0.00016 -0.00131 0.00810 0.00675 0.00558 D30 0.01597 0.00003 -0.00037 -0.00081 -0.00121 0.01476 D31 -3.12879 -0.00034 0.00049 -0.00696 -0.00641 -3.13519 D32 -3.13681 0.00073 -0.00100 0.00938 0.00823 -3.12858 D33 0.00162 0.00035 -0.00014 0.00323 0.00303 0.00465 D34 0.01730 -0.00039 -0.00073 -0.00685 -0.00751 0.00979 D35 -3.12961 -0.00022 0.00175 -0.01038 -0.00858 -3.13819 D36 -3.12127 -0.00003 -0.00155 -0.00095 -0.00249 -3.12376 D37 0.01500 0.00014 0.00093 -0.00448 -0.00355 0.01145 D38 1.67284 0.00364 -0.03869 0.10430 0.06561 1.73845 Item Value Threshold Converged? Maximum Force 0.018844 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.182111 0.001800 NO RMS Displacement 0.038676 0.001200 NO Predicted change in Energy=-1.358317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142313 1.808656 -0.620101 2 6 0 0.918640 0.964087 -0.327394 3 6 0 0.813819 -0.464817 -0.537880 4 6 0 -0.322909 -1.030818 -1.058021 5 1 0 2.158293 2.557141 0.505356 6 1 0 -0.896662 1.591580 -1.371648 7 6 0 2.091937 1.476248 0.362000 8 6 0 1.889944 -1.305550 -0.033011 9 1 0 -0.454452 -2.102764 -1.101982 10 6 0 2.970786 -0.774999 0.589354 11 6 0 3.080956 0.652328 0.788783 12 1 0 1.789085 -2.380043 -0.178871 13 1 0 3.778729 -1.402280 0.961984 14 1 0 3.967921 1.031252 1.290210 15 16 0 -1.712491 -0.390188 0.790940 16 8 0 -1.538099 1.043752 0.573043 17 8 0 -1.300105 -1.254097 1.840851 18 1 0 -1.016419 -0.498194 -1.690280 19 1 0 -0.184932 2.835809 -0.272152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387298 0.000000 3 C 2.467717 1.448122 0.000000 4 C 2.878715 2.460671 1.372245 0.000000 5 H 2.668271 2.183583 3.468166 4.634000 0.000000 6 H 1.086733 2.186214 2.801728 2.702688 3.713247 7 C 2.463106 1.454029 2.492208 3.759431 1.092375 8 C 3.764707 2.486231 1.455943 2.454148 3.909249 9 H 3.953334 3.448325 2.146997 1.080882 5.578951 10 C 4.222492 2.841857 2.453441 3.691574 3.430795 11 C 3.702906 2.453295 2.854463 4.222555 2.135404 12 H 4.633592 3.458748 2.179018 2.655905 4.998026 13 H 5.309206 3.929669 3.452408 4.587139 4.302480 14 H 4.598659 3.452430 3.940621 5.308253 2.493810 15 S 3.048181 3.163476 2.855447 2.400000 4.873528 16 O 1.989193 2.617766 3.006901 2.905322 3.994777 17 O 4.096001 3.813719 3.278720 3.067283 5.316916 18 H 2.689033 2.782117 2.163080 1.079072 4.922874 19 H 1.085324 2.173538 3.458648 3.948092 2.484528 6 7 8 9 10 6 H 0.000000 7 C 3.456958 0.000000 8 C 4.236801 2.816955 0.000000 9 H 3.730475 4.629975 2.697118 0.000000 10 C 4.939977 2.427381 1.355375 4.044235 0.000000 11 C 4.622889 1.356151 2.434572 4.864632 1.445397 12 H 4.940621 3.905796 1.089028 2.441818 2.136060 13 H 6.022318 3.389863 2.137026 4.761350 1.088626 14 H 5.573475 2.139839 3.395518 5.924696 2.178995 15 S 3.044629 4.259254 3.807141 2.845827 4.703382 16 O 2.119760 3.661797 4.199762 3.725663 4.861910 17 O 4.310545 4.598666 3.700057 3.177362 4.476192 18 H 2.117315 4.215703 3.441702 1.799041 4.601213 19 H 1.806532 2.726662 4.638227 5.015054 4.872236 11 12 13 14 15 11 C 0.000000 12 H 3.435194 0.000000 13 H 2.176764 2.493242 0.000000 14 H 1.087069 4.306095 2.462844 0.000000 15 S 4.905506 4.142595 5.586330 5.876806 0.000000 16 O 4.640628 4.833001 5.865408 5.552544 1.460847 17 O 4.892341 3.858773 5.156444 5.768719 1.420815 18 H 4.925235 3.700887 5.553857 6.005512 2.579270 19 H 4.069299 5.577683 5.932545 4.789947 3.724333 16 17 18 19 16 O 0.000000 17 O 2.635164 0.000000 18 H 2.787899 3.622259 0.000000 19 H 2.399351 4.736637 3.717261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199598 1.975653 -0.529102 2 6 0 0.747863 0.975356 -0.366880 3 6 0 0.517691 -0.359420 -0.879180 4 6 0 -0.628053 -0.675872 -1.564881 5 1 0 2.074511 2.215159 0.845937 6 1 0 -0.914214 2.002808 -1.347377 7 6 0 1.912062 1.200775 0.474563 8 6 0 1.464928 -1.401022 -0.508268 9 1 0 -0.861637 -1.694530 -1.840705 10 6 0 2.544153 -1.133641 0.266860 11 6 0 2.780293 0.201259 0.768311 12 1 0 1.269061 -2.404794 -0.882515 13 1 0 3.256192 -1.910529 0.539901 14 1 0 3.661019 0.367674 1.383411 15 16 0 -2.079925 -0.274358 0.303501 16 8 0 -1.748596 1.144985 0.402289 17 8 0 -1.833864 -1.375230 1.167360 18 1 0 -1.216760 0.049132 -2.105427 19 1 0 -0.165719 2.908239 0.025032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6658512 0.8057755 0.6872274 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1622071063 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009122 0.004617 -0.000670 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462911487972E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 0.003330594 -0.005731398 0.001631405 2 6 -0.006793204 0.011255711 -0.000448678 3 6 -0.000666588 -0.000406134 -0.000944275 4 6 -0.009217648 -0.001208949 0.006398301 5 1 -0.000612451 -0.001090748 0.000169278 6 1 0.001294704 -0.000912240 -0.000436754 7 6 0.000979341 0.001465255 0.000173995 8 6 0.002335091 -0.001624208 0.000759872 9 1 0.000902266 -0.000232318 -0.001459060 10 6 -0.000219832 -0.000180976 0.000304050 11 6 -0.000170344 0.000566642 -0.000090883 12 1 0.000304421 -0.000311542 -0.000037858 13 1 0.000506126 -0.000504029 0.000044968 14 1 0.000103501 0.000137873 0.000010976 15 16 0.004289589 0.002066349 -0.008302564 16 8 0.001412723 -0.001760249 0.000780718 17 8 0.000444665 -0.000499642 0.002184727 18 1 0.000160213 0.000386961 -0.001510580 19 1 0.001616832 -0.001416358 0.000772362 ------------------------------------------------------------------- Cartesian Forces: Max 0.011255711 RMS 0.002899090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010986331 RMS 0.001846450 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -8.69D-04 DEPred=-1.36D-03 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D+00 5.7712D-01 Trust test= 6.40D-01 RLast= 1.92D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.01019 0.01406 0.01675 0.02029 Eigenvalues --- 0.02051 0.02085 0.02127 0.02128 0.02150 Eigenvalues --- 0.02347 0.03606 0.03953 0.04564 0.07275 Eigenvalues --- 0.09899 0.11170 0.14347 0.15033 0.15997 Eigenvalues --- 0.16000 0.16072 0.16313 0.18781 0.20988 Eigenvalues --- 0.21997 0.22575 0.22677 0.24190 0.25286 Eigenvalues --- 0.29933 0.31740 0.32408 0.32491 0.32752 Eigenvalues --- 0.34078 0.34936 0.34970 0.35012 0.35040 Eigenvalues --- 0.38767 0.40497 0.43318 0.43995 0.45832 Eigenvalues --- 0.46079 0.51572 0.59549 0.897181000.00000 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=-4.34397157D-04 EMin= 5.26470910D-03 Quartic linear search produced a step of -0.24867. Iteration 1 RMS(Cart)= 0.01573747 RMS(Int)= 0.00013415 Iteration 2 RMS(Cart)= 0.00015372 RMS(Int)= 0.00002663 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002663 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62161 -0.01099 -0.01303 -0.00541 -0.01844 2.60317 R2 2.05363 -0.00041 -0.00044 -0.00069 -0.00114 2.05249 R3 3.75903 -0.00259 0.00000 0.00000 0.00000 3.75903 R4 2.05097 -0.00116 0.00061 -0.00334 -0.00273 2.04824 R5 2.73655 0.00496 0.00377 0.00668 0.01045 2.74700 R6 2.74772 0.00028 0.00014 0.00264 0.00279 2.75050 R7 2.59317 0.00540 -0.00288 0.01470 0.01182 2.60498 R8 2.75133 0.00350 0.00451 0.00199 0.00649 2.75783 R9 2.04257 0.00018 -0.00017 0.00013 -0.00004 2.04253 R10 4.53534 -0.00633 0.00000 0.00000 0.00000 4.53534 R11 2.03915 0.00097 0.00175 0.00030 0.00204 2.04119 R12 2.06429 -0.00109 -0.00050 -0.00217 -0.00267 2.06162 R13 2.56275 0.00008 -0.00247 0.00237 -0.00009 2.56266 R14 2.56129 0.00063 -0.00179 0.00187 0.00008 2.56137 R15 2.05797 0.00028 0.00028 0.00020 0.00049 2.05845 R16 2.73140 0.00108 0.00376 -0.00207 0.00169 2.73309 R17 2.05721 0.00068 0.00034 0.00115 0.00149 2.05869 R18 2.05426 0.00014 0.00002 0.00020 0.00022 2.05448 R19 2.76060 -0.00351 -0.00345 -0.00422 -0.00768 2.75293 R20 2.68495 0.00205 0.00024 0.00157 0.00181 2.68676 A1 2.15936 -0.00098 0.00656 -0.01087 -0.00427 2.15508 A2 1.74769 -0.00139 0.00153 -0.00983 -0.00843 1.73926 A3 2.13951 -0.00072 -0.00702 0.00182 -0.00518 2.13433 A4 1.42117 0.00181 -0.01088 0.01956 0.00860 1.42976 A5 1.96438 0.00167 0.00130 0.00811 0.00938 1.97376 A6 1.71537 0.00009 0.00642 -0.00403 0.00233 1.71770 A7 2.11144 -0.00072 -0.00760 0.00346 -0.00417 2.10727 A8 2.09752 0.00019 0.00734 -0.00439 0.00296 2.10049 A9 2.06563 0.00055 0.00034 0.00077 0.00111 2.06674 A10 2.12004 0.00187 0.00183 0.00065 0.00247 2.12252 A11 2.05543 -0.00178 -0.00196 -0.00169 -0.00364 2.05179 A12 2.10080 -0.00004 0.00001 0.00128 0.00129 2.10209 A13 2.12384 -0.00031 -0.00246 0.00298 0.00056 2.12440 A14 2.15423 -0.00047 -0.00336 -0.00146 -0.00478 2.14945 A15 1.96868 0.00016 0.00091 -0.00512 -0.00417 1.96451 A16 2.04853 -0.00040 -0.00437 0.00389 -0.00047 2.04806 A17 2.12197 0.00011 0.00085 -0.00158 -0.00074 2.12124 A18 2.11245 0.00029 0.00355 -0.00225 0.00130 2.11375 A19 2.12070 0.00009 0.00043 -0.00025 0.00018 2.12088 A20 2.04299 0.00026 -0.00213 0.00399 0.00186 2.04486 A21 2.11949 -0.00035 0.00169 -0.00373 -0.00204 2.11745 A22 2.10678 0.00050 0.00002 0.00188 0.00190 2.10868 A23 2.12170 -0.00041 0.00174 -0.00373 -0.00199 2.11971 A24 2.05467 -0.00009 -0.00175 0.00186 0.00011 2.05478 A25 2.09548 0.00054 0.00021 0.00102 0.00124 2.09672 A26 2.12754 -0.00036 0.00165 -0.00270 -0.00105 2.12649 A27 2.06014 -0.00018 -0.00186 0.00168 -0.00018 2.05996 A28 2.30826 -0.00222 0.00624 -0.01146 -0.00521 2.30304 A29 2.15397 -0.00128 -0.00291 -0.00329 -0.00624 2.14774 D1 -0.47675 0.00019 0.01488 0.00038 0.01523 -0.46152 D2 2.80767 -0.00003 0.01428 0.00165 0.01590 2.82357 D3 1.03125 0.00134 0.00345 0.01610 0.01952 1.05077 D4 -1.96751 0.00111 0.00285 0.01736 0.02019 -1.94733 D5 2.89413 0.00017 0.00977 0.00467 0.01447 2.90860 D6 -0.10463 -0.00006 0.00917 0.00594 0.01513 -0.08950 D7 -0.68823 0.00051 -0.00330 -0.01410 -0.01738 -0.70561 D8 1.45704 -0.00019 0.00214 -0.02228 -0.02023 1.43680 D9 -2.87637 0.00167 0.00157 -0.01173 -0.01009 -2.88646 D10 0.02383 0.00008 0.00389 -0.01364 -0.00976 0.01407 D11 -2.99203 -0.00039 0.00491 -0.01588 -0.01095 -3.00299 D12 3.02514 0.00028 0.00506 -0.01530 -0.01025 3.01489 D13 0.00928 -0.00019 0.00608 -0.01754 -0.01145 -0.00217 D14 -0.14714 0.00037 -0.00268 0.01437 0.01169 -0.13545 D15 3.01699 0.00015 -0.00429 0.01116 0.00687 3.02387 D16 3.13358 0.00025 -0.00263 0.01537 0.01277 -3.13684 D17 0.01453 0.00003 -0.00423 0.01216 0.00796 0.02248 D18 -3.00561 -0.00169 -0.01352 -0.02048 -0.03400 -3.03960 D19 0.44355 0.00085 0.00418 -0.00480 -0.00061 0.44294 D20 0.00703 -0.00132 -0.01470 -0.01840 -0.03311 -0.02608 D21 -2.82701 0.00122 0.00299 -0.00272 0.00028 -2.82673 D22 -0.02378 0.00026 -0.00426 0.01245 0.00817 -0.01561 D23 3.11949 0.00032 -0.00204 0.00944 0.00739 3.12688 D24 -3.04109 -0.00036 -0.00340 0.01028 0.00689 -3.03420 D25 0.10218 -0.00029 -0.00118 0.00728 0.00611 0.10829 D26 -0.02442 0.00006 0.00017 -0.00073 -0.00056 -0.02498 D27 3.12381 0.00002 -0.00009 -0.00217 -0.00228 3.12153 D28 3.14053 -0.00015 -0.00141 -0.00414 -0.00553 3.13500 D29 0.00558 -0.00020 -0.00168 -0.00558 -0.00725 -0.00167 D30 0.01476 -0.00014 0.00030 -0.00105 -0.00078 0.01398 D31 -3.13519 0.00003 0.00159 -0.00050 0.00107 -3.13412 D32 -3.12858 -0.00020 -0.00205 0.00209 0.00004 -3.12854 D33 0.00465 -0.00004 -0.00075 0.00265 0.00189 0.00654 D34 0.00979 -0.00001 0.00187 -0.00502 -0.00316 0.00663 D35 -3.13819 0.00003 0.00213 -0.00365 -0.00151 -3.13970 D36 -3.12376 -0.00017 0.00062 -0.00553 -0.00493 -3.12869 D37 0.01145 -0.00013 0.00088 -0.00416 -0.00328 0.00817 D38 1.73845 0.00116 -0.01631 0.03435 0.01804 1.75649 Item Value Threshold Converged? Maximum Force 0.010905 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.060054 0.001800 NO RMS Displacement 0.015708 0.001200 NO Predicted change in Energy=-3.207490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138020 1.804024 -0.629040 2 6 0 0.914265 0.967199 -0.328994 3 6 0 0.806965 -0.466867 -0.541227 4 6 0 -0.335306 -1.036823 -1.061445 5 1 0 2.144550 2.556648 0.523971 6 1 0 -0.891321 1.574767 -1.377143 7 6 0 2.084052 1.478269 0.370218 8 6 0 1.889060 -1.306753 -0.037787 9 1 0 -0.453288 -2.108788 -1.133761 10 6 0 2.966321 -0.774203 0.589156 11 6 0 3.072103 0.653183 0.796833 12 1 0 1.795276 -2.381571 -0.187842 13 1 0 3.776751 -1.401617 0.958447 14 1 0 3.956588 1.031574 1.303266 15 16 0 -1.694112 -0.378815 0.804212 16 8 0 -1.520160 1.051213 0.587453 17 8 0 -1.279786 -1.237662 1.858797 18 1 0 -1.028722 -0.500142 -1.692222 19 1 0 -0.173488 2.833466 -0.291713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377537 0.000000 3 C 2.461230 1.453651 0.000000 4 C 2.880331 2.472653 1.378499 0.000000 5 H 2.665708 2.183460 3.473532 4.645025 0.000000 6 H 1.086131 2.174373 2.784098 2.688721 3.714140 7 C 2.458096 1.455504 2.499048 3.772087 1.090963 8 C 3.759729 2.491161 1.459380 2.463441 3.912379 9 H 3.957806 3.461148 2.152960 1.080860 5.591344 10 C 4.215233 2.843662 2.456632 3.700567 3.431344 11 C 3.696273 2.454049 2.859330 4.233173 2.134944 12 H 4.631575 3.465597 2.183513 2.666629 5.001467 13 H 5.302988 3.932254 3.455780 4.595874 4.303569 14 H 4.593071 3.453136 3.945581 5.318880 2.493318 15 S 3.039806 3.146354 2.841363 2.400000 4.840537 16 O 1.989193 2.602568 2.998999 2.912496 3.962381 17 O 4.092043 3.802855 3.272425 3.075742 5.282483 18 H 2.689403 2.790462 2.166943 1.080153 4.932051 19 H 1.083882 2.160452 3.451920 3.949406 2.472907 6 7 8 9 10 6 H 0.000000 7 C 3.451874 0.000000 8 C 4.222269 2.821495 0.000000 9 H 3.717483 4.644031 2.707584 0.000000 10 C 4.925992 2.428984 1.355418 4.055032 0.000000 11 C 4.613483 1.356102 2.436705 4.876890 1.446289 12 H 4.927966 3.910650 1.089287 2.454631 2.135112 13 H 6.008723 3.391900 2.136553 4.771861 1.089414 14 H 5.566137 2.139277 3.397185 5.937001 2.179774 15 S 3.036325 4.232214 3.795939 2.878921 4.682116 16 O 2.128188 3.635920 4.192101 3.753185 4.843620 17 O 4.304878 4.572478 3.693696 3.224494 4.456031 18 H 2.103189 4.225770 3.449815 1.797426 4.608704 19 H 1.810461 2.714995 4.632494 5.021276 4.863086 11 12 13 14 15 11 C 0.000000 12 H 3.436510 0.000000 13 H 2.178268 2.490087 0.000000 14 H 1.087184 4.306301 2.464074 0.000000 15 S 4.876667 4.143794 5.567787 5.845397 0.000000 16 O 4.614233 4.834998 5.849041 5.523364 1.456786 17 O 4.862304 3.866945 5.138685 5.733905 1.421771 18 H 4.933793 3.711858 5.561589 6.014351 2.586435 19 H 4.058624 5.575252 5.924797 4.779990 3.719153 16 17 18 19 16 O 0.000000 17 O 2.629267 0.000000 18 H 2.800916 3.635478 0.000000 19 H 2.400601 4.735259 3.715615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202883 1.969000 -0.547849 2 6 0 0.738380 0.978387 -0.373726 3 6 0 0.509689 -0.362290 -0.886939 4 6 0 -0.639854 -0.686095 -1.575386 5 1 0 2.048485 2.217153 0.857770 6 1 0 -0.916435 1.980203 -1.366628 7 6 0 1.896116 1.205600 0.478632 8 6 0 1.464967 -1.400369 -0.513271 9 1 0 -0.854776 -1.701598 -1.876749 10 6 0 2.538367 -1.127453 0.268065 11 6 0 2.765249 0.207814 0.775350 12 1 0 1.279626 -2.405551 -0.889837 13 1 0 3.254556 -1.901774 0.540685 14 1 0 3.641519 0.376303 1.396421 15 16 0 -2.065236 -0.274696 0.311155 16 8 0 -1.738561 1.141666 0.408239 17 8 0 -1.815953 -1.369607 1.183199 18 1 0 -1.229003 0.040078 -2.116040 19 1 0 -0.164264 2.906269 -0.004861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6566040 0.8105441 0.6932816 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3237566940 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001730 -0.000864 -0.000988 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.496429801348E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.001503089 -0.000528782 -0.000511114 2 6 -0.000296387 0.001557810 0.000894390 3 6 -0.003169904 -0.002328930 -0.001823052 4 6 -0.001228817 0.002970011 0.007219306 5 1 -0.000453348 -0.000440155 0.000039655 6 1 0.000349989 -0.000184273 -0.000595465 7 6 0.000957195 -0.000346161 0.000043336 8 6 0.000287849 -0.000002007 -0.000123269 9 1 0.000512538 0.000256509 0.000113229 10 6 -0.000383918 -0.000028972 -0.000025719 11 6 -0.000429828 0.000405374 -0.000385332 12 1 -0.000029540 0.000036780 -0.000138111 13 1 0.000252504 -0.000174923 0.000043258 14 1 0.000049960 0.000020606 0.000109511 15 16 0.003185505 -0.001564045 -0.006652559 16 8 0.000823860 0.000632728 0.000213036 17 8 0.000349766 -0.000327804 0.001445994 18 1 0.000188812 0.000237402 -0.000572865 19 1 0.000536852 -0.000191167 0.000705771 ------------------------------------------------------------------- Cartesian Forces: Max 0.007219306 RMS 0.001633349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005965667 RMS 0.000855069 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -3.35D-04 DEPred=-3.21D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 5.0454D+00 2.5976D-01 Trust test= 1.05D+00 RLast= 8.66D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.01047 0.01393 0.01650 0.01950 Eigenvalues --- 0.02040 0.02086 0.02125 0.02128 0.02148 Eigenvalues --- 0.02393 0.03365 0.03907 0.04400 0.07190 Eigenvalues --- 0.09756 0.10860 0.14352 0.14999 0.15983 Eigenvalues --- 0.16001 0.16044 0.16421 0.18747 0.20658 Eigenvalues --- 0.21969 0.22041 0.22611 0.24085 0.24742 Eigenvalues --- 0.30022 0.31609 0.32393 0.32469 0.32684 Eigenvalues --- 0.34063 0.34834 0.34937 0.34984 0.35022 Eigenvalues --- 0.37361 0.41229 0.43672 0.44808 0.45659 Eigenvalues --- 0.46185 0.59062 0.65025 0.892461000.00000 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=-1.45742957D-04 EMin= 5.39876051D-03 Quartic linear search produced a step of 0.04134. Iteration 1 RMS(Cart)= 0.01449179 RMS(Int)= 0.00010554 Iteration 2 RMS(Cart)= 0.00012278 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001332 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60317 -0.00043 -0.00076 -0.00076 -0.00152 2.60164 R2 2.05249 0.00021 -0.00005 0.00065 0.00061 2.05310 R3 3.75903 -0.00104 0.00000 0.00000 0.00000 3.75903 R4 2.04824 0.00002 -0.00011 -0.00076 -0.00087 2.04737 R5 2.74700 0.00048 0.00043 0.00107 0.00150 2.74850 R6 2.75050 -0.00015 0.00012 -0.00051 -0.00040 2.75011 R7 2.60498 -0.00392 0.00049 -0.00799 -0.00750 2.59748 R8 2.75783 -0.00004 0.00027 0.00023 0.00050 2.75832 R9 2.04253 -0.00032 0.00000 -0.00103 -0.00104 2.04149 R10 4.53534 -0.00597 0.00000 0.00000 0.00000 4.53534 R11 2.04119 0.00033 0.00008 0.00110 0.00119 2.04238 R12 2.06162 -0.00045 -0.00011 -0.00169 -0.00180 2.05983 R13 2.56266 -0.00047 0.00000 0.00025 0.00025 2.56291 R14 2.56137 -0.00014 0.00000 0.00098 0.00099 2.56236 R15 2.05845 -0.00001 0.00002 0.00010 0.00012 2.05858 R16 2.73309 0.00019 0.00007 -0.00097 -0.00089 2.73220 R17 2.05869 0.00030 0.00006 0.00126 0.00132 2.06002 R18 2.05448 0.00010 0.00001 0.00043 0.00044 2.05492 R19 2.75293 0.00015 -0.00032 -0.00160 -0.00191 2.75101 R20 2.68676 0.00137 0.00007 0.00194 0.00202 2.68877 A1 2.15508 -0.00023 -0.00018 -0.00326 -0.00344 2.15164 A2 1.73926 -0.00070 -0.00035 0.00115 0.00078 1.74003 A3 2.13433 -0.00038 -0.00021 -0.00524 -0.00547 2.12886 A4 1.42976 0.00062 0.00036 0.01037 0.01073 1.44050 A5 1.97376 0.00061 0.00039 0.00802 0.00842 1.98218 A6 1.71770 0.00025 0.00010 -0.00811 -0.00801 1.70969 A7 2.10727 -0.00063 -0.00017 0.00210 0.00191 2.10918 A8 2.10049 0.00086 0.00012 -0.00022 -0.00010 2.10039 A9 2.06674 -0.00023 0.00005 -0.00080 -0.00077 2.06597 A10 2.12252 -0.00007 0.00010 0.00064 0.00074 2.12326 A11 2.05179 0.00007 -0.00015 0.00000 -0.00016 2.05163 A12 2.10209 0.00000 0.00005 -0.00030 -0.00024 2.10185 A13 2.12440 -0.00054 0.00002 -0.00316 -0.00319 2.12121 A14 2.14945 -0.00010 -0.00020 -0.00118 -0.00143 2.14802 A15 1.96451 0.00045 -0.00017 -0.00024 -0.00047 1.96405 A16 2.04806 -0.00042 -0.00002 -0.00172 -0.00174 2.04632 A17 2.12124 0.00017 -0.00003 0.00084 0.00081 2.12204 A18 2.11375 0.00026 0.00005 0.00093 0.00099 2.11474 A19 2.12088 -0.00006 0.00001 0.00024 0.00024 2.12112 A20 2.04486 -0.00007 0.00008 0.00044 0.00052 2.04538 A21 2.11745 0.00013 -0.00008 -0.00068 -0.00076 2.11669 A22 2.10868 -0.00003 0.00008 -0.00036 -0.00029 2.10839 A23 2.11971 0.00001 -0.00008 -0.00056 -0.00064 2.11908 A24 2.05478 0.00002 0.00000 0.00092 0.00093 2.05570 A25 2.09672 0.00009 0.00005 0.00008 0.00013 2.09685 A26 2.12649 -0.00004 -0.00004 -0.00063 -0.00067 2.12582 A27 2.05996 -0.00005 -0.00001 0.00055 0.00054 2.06050 A28 2.30304 -0.00153 -0.00022 -0.01180 -0.01201 2.29103 A29 2.14774 -0.00057 -0.00026 -0.00067 -0.00096 2.14678 D1 -0.46152 -0.00022 0.00063 -0.00832 -0.00769 -0.46921 D2 2.82357 -0.00027 0.00066 -0.01719 -0.01653 2.80703 D3 1.05077 0.00004 0.00081 0.00450 0.00528 1.05606 D4 -1.94733 -0.00001 0.00083 -0.00437 -0.00356 -1.95089 D5 2.90860 -0.00028 0.00060 -0.00662 -0.00602 2.90258 D6 -0.08950 -0.00033 0.00063 -0.01549 -0.01487 -0.10437 D7 -0.70561 0.00011 -0.00072 0.01097 0.01024 -0.69537 D8 1.43680 -0.00001 -0.00084 0.00874 0.00793 1.44473 D9 -2.88646 0.00065 -0.00042 0.01869 0.01824 -2.86822 D10 0.01407 -0.00036 -0.00040 -0.01601 -0.01642 -0.00234 D11 -3.00299 -0.00031 -0.00045 -0.01914 -0.01959 -3.02258 D12 3.01489 -0.00022 -0.00042 -0.00727 -0.00769 3.00720 D13 -0.00217 -0.00017 -0.00047 -0.01039 -0.01087 -0.01304 D14 -0.13545 0.00021 0.00048 0.01897 0.01945 -0.11601 D15 3.02387 0.00015 0.00028 0.01541 0.01569 3.03956 D16 -3.13684 0.00019 0.00053 0.01007 0.01060 -3.12624 D17 0.02248 0.00013 0.00033 0.00651 0.00685 0.02933 D18 -3.03960 -0.00013 -0.00141 0.00361 0.00221 -3.03739 D19 0.44294 0.00051 -0.00003 0.02060 0.02057 0.46351 D20 -0.02608 -0.00018 -0.00137 0.00685 0.00549 -0.02060 D21 -2.82673 0.00045 0.00001 0.02384 0.02384 -2.80289 D22 -0.01561 0.00010 0.00034 0.00806 0.00840 -0.00721 D23 3.12688 0.00009 0.00031 0.00768 0.00799 3.13486 D24 -3.03420 0.00017 0.00028 0.00490 0.00519 -3.02901 D25 0.10829 0.00015 0.00025 0.00452 0.00478 0.11307 D26 -0.02498 -0.00002 -0.00002 0.00032 0.00029 -0.02469 D27 3.12153 0.00001 -0.00009 0.00091 0.00081 3.12234 D28 3.13500 -0.00008 -0.00023 -0.00335 -0.00358 3.13142 D29 -0.00167 -0.00004 -0.00030 -0.00276 -0.00306 -0.00473 D30 0.01398 0.00001 -0.00003 -0.00133 -0.00136 0.01262 D31 -3.13412 -0.00001 0.00004 -0.00035 -0.00030 -3.13443 D32 -3.12854 0.00002 0.00000 -0.00094 -0.00093 -3.12947 D33 0.00654 0.00001 0.00008 0.00005 0.00013 0.00667 D34 0.00663 -0.00005 -0.00013 -0.00305 -0.00319 0.00344 D35 -3.13970 -0.00009 -0.00006 -0.00363 -0.00369 3.13979 D36 -3.12869 -0.00004 -0.00020 -0.00400 -0.00420 -3.13289 D37 0.00817 -0.00007 -0.00014 -0.00457 -0.00471 0.00346 D38 1.75649 0.00068 0.00075 0.00541 0.00615 1.76264 Item Value Threshold Converged? Maximum Force 0.003932 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.060282 0.001800 NO RMS Displacement 0.014505 0.001200 NO Predicted change in Energy=-7.373656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137541 1.802768 -0.631421 2 6 0 0.909971 0.964243 -0.323234 3 6 0 0.805321 -0.470276 -0.539132 4 6 0 -0.334791 -1.041195 -1.052477 5 1 0 2.130683 2.550706 0.543615 6 1 0 -0.878304 1.576217 -1.393211 7 6 0 2.078105 1.474495 0.378898 8 6 0 1.895068 -1.308141 -0.048227 9 1 0 -0.447097 -2.113293 -1.123667 10 6 0 2.972297 -0.774782 0.579212 11 6 0 3.070767 0.650961 0.798169 12 1 0 1.807645 -2.382264 -0.207312 13 1 0 3.788207 -1.401705 0.939221 14 1 0 3.953406 1.030470 1.307480 15 16 0 -1.701402 -0.371336 0.803234 16 8 0 -1.530654 1.056509 0.576563 17 8 0 -1.293725 -1.205762 1.881196 18 1 0 -1.023882 -0.509163 -1.692931 19 1 0 -0.172346 2.828652 -0.284796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376730 0.000000 3 C 2.462567 1.454444 0.000000 4 C 2.881722 2.470427 1.374527 0.000000 5 H 2.661759 2.181383 3.472069 4.639809 0.000000 6 H 1.086452 2.171932 2.784273 2.694876 3.708763 7 C 2.457152 1.455295 2.498978 3.768235 1.090013 8 C 3.761565 2.491942 1.459642 2.460091 3.911074 9 H 3.958998 3.457391 2.147029 1.080312 5.583697 10 C 4.216693 2.844610 2.457479 3.697325 3.430519 11 C 3.696434 2.454532 2.859684 4.229196 2.134851 12 H 4.634448 3.466751 2.184137 2.665107 5.000244 13 H 5.305381 3.933922 3.456978 4.593031 4.304120 14 H 4.592563 3.453420 3.946221 5.315057 2.493377 15 S 3.038194 3.141969 2.845241 2.400000 4.826034 16 O 1.989193 2.602844 3.005432 2.912768 3.954630 17 O 4.086718 3.797988 3.287084 3.090805 5.256116 18 H 2.693962 2.790481 2.163041 1.080781 4.931148 19 H 1.083419 2.156132 3.450137 3.948599 2.463222 6 7 8 9 10 6 H 0.000000 7 C 3.448343 0.000000 8 C 4.221385 2.821170 0.000000 9 H 3.724389 4.637517 2.700107 0.000000 10 C 4.923899 2.428776 1.355940 4.047674 0.000000 11 C 4.610141 1.356235 2.436542 4.869283 1.445816 12 H 4.928513 3.910419 1.089353 2.448655 2.135189 13 H 6.007044 3.392777 2.137237 4.764416 1.090113 14 H 5.562103 2.139200 3.397617 5.929431 2.179882 15 S 3.048742 4.227508 3.812766 2.884552 4.696426 16 O 2.139080 3.638258 4.209216 3.756663 4.861090 17 O 4.316680 4.561789 3.728480 3.251091 4.481055 18 H 2.111833 4.224891 3.444371 1.797213 4.604632 19 H 1.815365 2.709015 4.630683 5.020160 4.860044 11 12 13 14 15 11 C 0.000000 12 H 3.436120 0.000000 13 H 2.179003 2.489711 0.000000 14 H 1.087418 4.306465 2.465437 0.000000 15 S 4.880442 4.168746 5.587124 5.847750 0.000000 16 O 4.624570 4.856321 5.870657 5.532615 1.455773 17 O 4.865096 3.919760 5.172209 5.732563 1.422838 18 H 4.931290 3.705822 5.557073 6.012183 2.590149 19 H 4.053755 5.574944 5.922847 4.773954 3.709682 16 17 18 19 16 O 0.000000 17 O 2.622227 0.000000 18 H 2.803346 3.651363 0.000000 19 H 2.393205 4.714394 3.721420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210250 1.961125 -0.561656 2 6 0 0.731270 0.974615 -0.372645 3 6 0 0.515651 -0.369867 -0.883804 4 6 0 -0.628103 -0.706777 -1.567649 5 1 0 2.018712 2.222813 0.869501 6 1 0 -0.907545 1.967992 -1.394788 7 6 0 1.882913 1.212019 0.484817 8 6 0 1.485125 -1.396371 -0.513716 9 1 0 -0.830035 -1.725971 -1.863522 10 6 0 2.554306 -1.112239 0.270309 11 6 0 2.762767 0.223721 0.782304 12 1 0 1.314477 -2.402653 -0.894460 13 1 0 3.280780 -1.878911 0.540116 14 1 0 3.634037 0.401433 1.408230 15 16 0 -2.067919 -0.281413 0.304781 16 8 0 -1.753240 1.137625 0.385930 17 8 0 -1.820576 -1.350778 1.210181 18 1 0 -1.215572 0.010016 -2.123684 19 1 0 -0.179708 2.895760 -0.014553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591286 0.8067370 0.6924044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2195322185 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003935 0.001287 -0.002298 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503719382078E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.001926854 -0.000495208 -0.000490118 2 6 0.000942492 0.000328526 0.000476853 3 6 0.000526284 -0.000151223 -0.000070649 4 6 -0.004091405 0.001634749 0.004663341 5 1 -0.000163707 0.000077167 0.000035117 6 1 0.000020138 0.000034947 0.000086202 7 6 0.000751175 -0.000777174 0.000581429 8 6 0.000742147 0.000220092 0.000707910 9 1 -0.000039348 -0.000250925 0.000144052 10 6 -0.000642052 -0.000651490 -0.000384738 11 6 -0.000412869 0.000735450 -0.000267659 12 1 -0.000065384 0.000133416 -0.000135992 13 1 -0.000000206 0.000080180 -0.000069807 14 1 -0.000000261 -0.000041452 0.000026646 15 16 0.003170522 -0.002903374 -0.005495692 16 8 0.001094632 0.001889549 -0.000710860 17 8 0.000283131 -0.000336734 0.000571019 18 1 -0.000281106 0.000165996 0.000067825 19 1 0.000092672 0.000307508 0.000265123 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495692 RMS 0.001365007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006317243 RMS 0.000756583 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -7.29D-05 DEPred=-7.37D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 5.0454D+00 2.0404D-01 Trust test= 9.89D-01 RLast= 6.80D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00544 0.01068 0.01205 0.01617 0.01858 Eigenvalues --- 0.02040 0.02092 0.02126 0.02128 0.02147 Eigenvalues --- 0.02390 0.03467 0.03871 0.04568 0.07417 Eigenvalues --- 0.09165 0.11064 0.14273 0.15028 0.15941 Eigenvalues --- 0.16000 0.16051 0.16328 0.18816 0.20066 Eigenvalues --- 0.21956 0.22104 0.23420 0.23871 0.24851 Eigenvalues --- 0.30215 0.31225 0.32434 0.32465 0.32804 Eigenvalues --- 0.34195 0.34927 0.34963 0.35013 0.35706 Eigenvalues --- 0.38745 0.41345 0.43696 0.45544 0.46006 Eigenvalues --- 0.48206 0.60061 0.66209 0.885161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.48585959D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99169 0.00831 Iteration 1 RMS(Cart)= 0.00834542 RMS(Int)= 0.00002263 Iteration 2 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60164 0.00101 0.00001 0.00188 0.00189 2.60353 R2 2.05310 -0.00008 -0.00001 -0.00041 -0.00042 2.05268 R3 3.75903 -0.00128 0.00000 0.00000 0.00000 3.75903 R4 2.04737 0.00037 0.00001 0.00104 0.00105 2.04841 R5 2.74850 0.00026 -0.00001 0.00287 0.00285 2.75135 R6 2.75011 0.00015 0.00000 0.00045 0.00045 2.75056 R7 2.59748 0.00077 0.00006 0.00217 0.00223 2.59971 R8 2.75832 0.00005 0.00000 0.00039 0.00038 2.75871 R9 2.04149 0.00024 0.00001 0.00077 0.00078 2.04227 R10 4.53534 -0.00632 0.00000 0.00000 0.00000 4.53534 R11 2.04238 0.00022 -0.00001 0.00113 0.00112 2.04350 R12 2.05983 0.00007 0.00001 -0.00053 -0.00052 2.05931 R13 2.56291 -0.00064 0.00000 -0.00142 -0.00142 2.56149 R14 2.56236 -0.00077 -0.00001 -0.00133 -0.00134 2.56102 R15 2.05858 -0.00011 0.00000 -0.00033 -0.00033 2.05825 R16 2.73220 0.00033 0.00001 0.00055 0.00056 2.73275 R17 2.06002 -0.00007 -0.00001 0.00020 0.00019 2.06021 R18 2.05492 0.00000 0.00000 0.00010 0.00009 2.05501 R19 2.75101 0.00146 0.00002 0.00520 0.00522 2.75623 R20 2.68877 0.00071 -0.00002 0.00166 0.00164 2.69041 A1 2.15164 0.00016 0.00003 0.00036 0.00039 2.15203 A2 1.74003 -0.00051 -0.00001 -0.00324 -0.00326 1.73678 A3 2.12886 -0.00018 0.00005 -0.00456 -0.00452 2.12435 A4 1.44050 0.00009 -0.00009 0.00530 0.00522 1.44571 A5 1.98218 0.00006 -0.00007 0.00424 0.00417 1.98635 A6 1.70969 0.00030 0.00007 -0.00097 -0.00092 1.70877 A7 2.10918 -0.00057 -0.00002 -0.00162 -0.00163 2.10755 A8 2.10039 0.00072 0.00000 0.00195 0.00196 2.10235 A9 2.06597 -0.00016 0.00001 -0.00059 -0.00060 2.06537 A10 2.12326 -0.00015 -0.00001 0.00006 0.00005 2.12331 A11 2.05163 -0.00004 0.00000 -0.00059 -0.00060 2.05103 A12 2.10185 0.00018 0.00000 0.00002 0.00002 2.10187 A13 2.12121 -0.00006 0.00003 -0.00152 -0.00149 2.11972 A14 2.14802 0.00010 0.00001 -0.00008 -0.00006 2.14795 A15 1.96405 0.00005 0.00000 0.00119 0.00120 1.96524 A16 2.04632 -0.00016 0.00001 -0.00135 -0.00133 2.04499 A17 2.12204 0.00004 -0.00001 0.00019 0.00017 2.12221 A18 2.11474 0.00012 -0.00001 0.00117 0.00117 2.11590 A19 2.12112 0.00004 0.00000 0.00018 0.00017 2.12129 A20 2.04538 -0.00016 0.00000 -0.00087 -0.00088 2.04450 A21 2.11669 0.00012 0.00001 0.00070 0.00070 2.11739 A22 2.10839 0.00007 0.00000 0.00039 0.00039 2.10878 A23 2.11908 0.00001 0.00001 -0.00022 -0.00021 2.11887 A24 2.05570 -0.00008 -0.00001 -0.00018 -0.00018 2.05552 A25 2.09685 0.00005 0.00000 0.00023 0.00023 2.09708 A26 2.12582 0.00002 0.00001 -0.00009 -0.00008 2.12574 A27 2.06050 -0.00006 0.00000 -0.00016 -0.00016 2.06034 A28 2.29103 -0.00030 0.00010 -0.00568 -0.00558 2.28545 A29 2.14678 -0.00055 0.00001 -0.00155 -0.00155 2.14523 D1 -0.46921 0.00001 0.00006 0.00574 0.00581 -0.46340 D2 2.80703 0.00010 0.00014 0.00811 0.00825 2.81529 D3 1.05606 -0.00019 -0.00004 0.01008 0.01003 1.06608 D4 -1.95089 -0.00010 0.00003 0.01245 0.01247 -1.93841 D5 2.90258 -0.00023 0.00005 0.00501 0.00507 2.90764 D6 -0.10437 -0.00014 0.00012 0.00738 0.00751 -0.09686 D7 -0.69537 -0.00022 -0.00009 -0.00546 -0.00555 -0.70092 D8 1.44473 -0.00002 -0.00007 -0.00431 -0.00438 1.44035 D9 -2.86822 0.00002 -0.00015 0.00057 0.00042 -2.86780 D10 -0.00234 -0.00026 0.00014 -0.01180 -0.01167 -0.01401 D11 -3.02258 -0.00012 0.00016 -0.00703 -0.00687 -3.02945 D12 3.00720 -0.00028 0.00006 -0.01393 -0.01387 2.99333 D13 -0.01304 -0.00014 0.00009 -0.00916 -0.00907 -0.02211 D14 -0.11601 0.00001 -0.00016 0.00802 0.00786 -0.10815 D15 3.03956 0.00006 -0.00013 0.00733 0.00719 3.04676 D16 -3.12624 0.00013 -0.00009 0.01042 0.01033 -3.11590 D17 0.02933 0.00018 -0.00006 0.00972 0.00967 0.03900 D18 -3.03739 0.00021 -0.00002 0.00248 0.00247 -3.03493 D19 0.46351 -0.00012 -0.00017 0.00364 0.00347 0.46698 D20 -0.02060 0.00004 -0.00005 -0.00247 -0.00251 -0.02311 D21 -2.80289 -0.00029 -0.00020 -0.00131 -0.00151 -2.80439 D22 -0.00721 0.00001 -0.00007 0.00289 0.00282 -0.00438 D23 3.13486 0.00005 -0.00007 0.00533 0.00526 3.14013 D24 -3.02901 0.00017 -0.00004 0.00760 0.00756 -3.02145 D25 0.11307 0.00021 -0.00004 0.01004 0.01000 0.12306 D26 -0.02469 -0.00009 0.00000 -0.00356 -0.00356 -0.02825 D27 3.12234 -0.00006 -0.00001 -0.00172 -0.00172 3.12062 D28 3.13142 -0.00003 0.00003 -0.00426 -0.00423 3.12719 D29 -0.00473 -0.00001 0.00003 -0.00242 -0.00240 -0.00712 D30 0.01262 0.00010 0.00001 0.00341 0.00342 0.01604 D31 -3.13443 0.00005 0.00000 0.00263 0.00263 -3.13179 D32 -3.12947 0.00005 0.00001 0.00087 0.00088 -3.12859 D33 0.00667 0.00001 0.00000 0.00009 0.00009 0.00676 D34 0.00344 -0.00006 0.00003 -0.00318 -0.00316 0.00028 D35 3.13979 -0.00008 0.00003 -0.00495 -0.00492 3.13487 D36 -3.13289 -0.00002 0.00003 -0.00243 -0.00240 -3.13529 D37 0.00346 -0.00004 0.00004 -0.00420 -0.00417 -0.00070 D38 1.76264 -0.00008 -0.00005 0.00443 0.00438 1.76701 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.031707 0.001800 NO RMS Displacement 0.008346 0.001200 NO Predicted change in Energy=-2.002855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137210 1.802375 -0.639494 2 6 0 0.910256 0.964412 -0.325216 3 6 0 0.806186 -0.471401 -0.542963 4 6 0 -0.337141 -1.043658 -1.050799 5 1 0 2.120306 2.547485 0.560394 6 1 0 -0.876401 1.573092 -1.401678 7 6 0 2.073797 1.472737 0.386368 8 6 0 1.897671 -1.308542 -0.054084 9 1 0 -0.447815 -2.116451 -1.120291 10 6 0 2.973021 -0.775286 0.575136 11 6 0 3.067121 0.649715 0.802629 12 1 0 1.812893 -2.381826 -0.218965 13 1 0 3.791136 -1.401699 0.931315 14 1 0 3.946939 1.028343 1.317551 15 16 0 -1.697822 -0.367672 0.807046 16 8 0 -1.526433 1.062333 0.576766 17 8 0 -1.286566 -1.194064 1.890967 18 1 0 -1.029552 -0.512231 -1.689178 19 1 0 -0.168658 2.829442 -0.294324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377729 0.000000 3 C 2.463609 1.455954 0.000000 4 C 2.882542 2.472815 1.375708 0.000000 5 H 2.662949 2.180515 3.472460 4.640183 0.000000 6 H 1.086232 2.172880 2.783602 2.694680 3.712065 7 C 2.459594 1.455532 2.500033 3.769657 1.089739 8 C 3.763144 2.492954 1.459845 2.461298 3.911023 9 H 3.960409 3.459511 2.147561 1.080724 5.583212 10 C 4.218199 2.844676 2.457166 3.697683 3.430474 11 C 3.698118 2.454208 2.859956 4.229860 2.134635 12 H 4.635438 3.467471 2.183612 2.665575 5.000002 13 H 5.307112 3.934059 3.456715 4.593435 4.304104 14 H 4.594499 3.453146 3.946527 5.315601 2.493526 15 S 3.039259 3.139831 2.846637 2.400000 4.810102 16 O 1.989193 2.600117 3.007863 2.915233 3.937594 17 O 4.086918 3.794274 3.290269 3.094838 5.232245 18 H 2.693606 2.793514 2.164580 1.081376 4.933968 19 H 1.083973 2.154842 3.450754 3.949879 2.459552 6 7 8 9 10 6 H 0.000000 7 C 3.451210 0.000000 8 C 4.220818 2.821442 0.000000 9 H 3.724996 4.637976 2.700151 0.000000 10 C 4.923487 2.428548 1.355234 4.046643 0.000000 11 C 4.611178 1.355482 2.436462 4.868683 1.446111 12 H 4.926712 3.910519 1.089179 2.448186 2.134822 13 H 6.006509 3.392433 2.136563 4.763262 1.090215 14 H 5.563773 2.138516 3.397340 5.928463 2.180086 15 S 3.052828 4.217723 3.815017 2.887105 4.694327 16 O 2.144214 3.628545 4.212304 3.761394 4.860240 17 O 4.320520 4.546173 3.733054 3.259137 4.477820 18 H 2.110612 4.228329 3.446197 1.798770 4.606181 19 H 1.818117 2.707876 4.631452 5.022152 4.860059 11 12 13 14 15 11 C 0.000000 12 H 3.436130 0.000000 13 H 2.179233 2.489426 0.000000 14 H 1.087467 4.306308 2.465473 0.000000 15 S 4.872349 4.175480 5.586888 5.837192 0.000000 16 O 4.617576 4.862768 5.871431 5.523379 1.458533 17 O 4.851659 3.933095 5.171761 5.714672 1.423706 18 H 4.933756 3.706265 5.558522 6.014919 2.588168 19 H 4.052750 5.575799 5.923235 4.772865 3.711186 16 17 18 19 16 O 0.000000 17 O 2.622210 0.000000 18 H 2.803684 3.653544 0.000000 19 H 2.392702 4.713153 3.722034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215609 1.960069 -0.572395 2 6 0 0.728066 0.975751 -0.375592 3 6 0 0.517512 -0.370642 -0.888131 4 6 0 -0.628226 -0.713378 -1.568124 5 1 0 1.998161 2.222530 0.884189 6 1 0 -0.910621 1.961626 -1.407173 7 6 0 1.872587 1.213755 0.491587 8 6 0 1.491465 -1.393166 -0.517986 9 1 0 -0.825454 -1.734526 -1.861928 10 6 0 2.556919 -1.105693 0.268667 11 6 0 2.755883 0.229227 0.787936 12 1 0 1.327299 -2.398489 -0.903586 13 1 0 3.287825 -1.869053 0.536302 14 1 0 3.622614 0.408179 1.419867 15 16 0 -2.065131 -0.285961 0.306075 16 8 0 -1.753533 1.136789 0.383580 17 8 0 -1.811946 -1.347709 1.220146 18 1 0 -1.220638 0.000678 -2.123593 19 1 0 -0.184833 2.896259 -0.026868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6550073 0.8073482 0.6940064 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2019047464 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000915 0.000000 -0.001193 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505421198142E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000782831 -0.000952632 0.000520404 2 6 0.000033266 -0.000679826 -0.000043357 3 6 -0.000395171 0.000478800 0.000277865 4 6 -0.003164181 0.002301070 0.005001702 5 1 -0.000027953 0.000259662 0.000006724 6 1 0.000072313 0.000136998 0.000158497 7 6 -0.000227977 -0.000393176 -0.000183847 8 6 -0.000039062 0.000170799 -0.000073466 9 1 -0.000085665 0.000033595 0.000135099 10 6 0.000043658 -0.000266061 -0.000000165 11 6 0.000136742 0.000118015 0.000074958 12 1 -0.000060325 0.000005307 -0.000073794 13 1 -0.000005892 0.000116294 -0.000019013 14 1 0.000017073 -0.000072614 0.000043956 15 16 0.003611063 -0.001425805 -0.005333707 16 8 0.000951573 0.000151080 -0.000819460 17 8 0.000164146 -0.000054394 0.000036312 18 1 0.000002838 -0.000047468 0.000233478 19 1 -0.000243616 0.000120357 0.000057813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005333707 RMS 0.001248796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006556052 RMS 0.000750895 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.70D-05 DEPred=-2.00D-05 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 5.0454D+00 1.2717D-01 Trust test= 8.50D-01 RLast= 4.24D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00566 0.00968 0.01159 0.01581 0.01832 Eigenvalues --- 0.02056 0.02102 0.02128 0.02133 0.02161 Eigenvalues --- 0.02388 0.03441 0.03843 0.04654 0.07524 Eigenvalues --- 0.09674 0.11159 0.14205 0.15024 0.15968 Eigenvalues --- 0.16000 0.16066 0.16169 0.18824 0.19965 Eigenvalues --- 0.21933 0.22051 0.23274 0.23982 0.25070 Eigenvalues --- 0.30086 0.31821 0.32431 0.32518 0.32853 Eigenvalues --- 0.34919 0.34957 0.35012 0.35103 0.37873 Eigenvalues --- 0.39492 0.41605 0.43637 0.45726 0.46265 Eigenvalues --- 0.48414 0.60037 0.68959 0.877531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-5.39229331D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87104 0.16402 -0.03506 Iteration 1 RMS(Cart)= 0.00321254 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60353 -0.00008 -0.00030 0.00032 0.00002 2.60355 R2 2.05268 -0.00019 0.00007 -0.00056 -0.00049 2.05219 R3 3.75903 -0.00153 0.00000 0.00000 0.00000 3.75903 R4 2.04841 0.00014 -0.00017 0.00049 0.00032 2.04873 R5 2.75135 -0.00107 -0.00032 -0.00122 -0.00154 2.74982 R6 2.75056 -0.00017 -0.00007 -0.00024 -0.00031 2.75025 R7 2.59971 -0.00068 -0.00055 -0.00031 -0.00086 2.59886 R8 2.75871 -0.00016 -0.00003 -0.00033 -0.00036 2.75835 R9 2.04227 -0.00003 -0.00014 0.00021 0.00008 2.04235 R10 4.53534 -0.00656 0.00000 0.00000 0.00000 4.53534 R11 2.04350 -0.00016 -0.00010 -0.00023 -0.00033 2.04317 R12 2.05931 0.00026 0.00000 0.00058 0.00059 2.05990 R13 2.56149 0.00017 0.00019 0.00005 0.00024 2.56173 R14 2.56102 -0.00001 0.00021 -0.00028 -0.00007 2.56095 R15 2.05825 0.00001 0.00005 -0.00006 -0.00001 2.05824 R16 2.73275 0.00008 -0.00010 0.00020 0.00010 2.73285 R17 2.06021 -0.00008 0.00002 -0.00020 -0.00018 2.06003 R18 2.05501 0.00001 0.00000 0.00003 0.00004 2.05505 R19 2.75623 -0.00040 -0.00074 0.00005 -0.00069 2.75554 R20 2.69041 0.00011 -0.00014 0.00029 0.00014 2.69056 A1 2.15203 0.00008 -0.00017 0.00030 0.00013 2.15216 A2 1.73678 -0.00030 0.00045 -0.00074 -0.00029 1.73648 A3 2.12435 0.00012 0.00039 0.00025 0.00064 2.12498 A4 1.44571 -0.00006 -0.00030 0.00165 0.00136 1.44707 A5 1.98635 -0.00016 -0.00024 -0.00028 -0.00052 1.98582 A6 1.70877 0.00017 -0.00016 -0.00208 -0.00224 1.70654 A7 2.10755 -0.00044 0.00028 -0.00039 -0.00011 2.10744 A8 2.10235 0.00037 -0.00026 0.00072 0.00046 2.10281 A9 2.06537 0.00006 0.00005 -0.00025 -0.00020 2.06518 A10 2.12331 -0.00040 0.00002 -0.00040 -0.00038 2.12293 A11 2.05103 0.00024 0.00007 0.00039 0.00045 2.05148 A12 2.10187 0.00016 -0.00001 0.00028 0.00027 2.10214 A13 2.11972 0.00005 0.00008 0.00015 0.00022 2.11994 A14 2.14795 0.00004 -0.00004 0.00076 0.00071 2.14867 A15 1.96524 -0.00001 -0.00017 0.00042 0.00024 1.96548 A16 2.04499 -0.00006 0.00011 -0.00048 -0.00037 2.04462 A17 2.12221 0.00001 0.00001 0.00021 0.00022 2.12243 A18 2.11590 0.00005 -0.00012 0.00026 0.00014 2.11605 A19 2.12129 -0.00002 -0.00001 0.00009 0.00007 2.12136 A20 2.04450 -0.00008 0.00013 -0.00061 -0.00048 2.04402 A21 2.11739 0.00010 -0.00012 0.00052 0.00040 2.11780 A22 2.10878 -0.00016 -0.00006 -0.00029 -0.00035 2.10843 A23 2.11887 0.00017 0.00000 0.00054 0.00055 2.11942 A24 2.05552 -0.00001 0.00006 -0.00025 -0.00019 2.05533 A25 2.09708 -0.00013 -0.00002 -0.00021 -0.00024 2.09684 A26 2.12574 0.00015 -0.00001 0.00046 0.00045 2.12619 A27 2.06034 -0.00001 0.00004 -0.00025 -0.00021 2.06014 A28 2.28545 -0.00011 0.00030 -0.00118 -0.00088 2.28457 A29 2.14523 -0.00052 0.00017 0.00014 0.00031 2.14554 D1 -0.46340 -0.00002 -0.00102 0.00020 -0.00081 -0.46422 D2 2.81529 0.00002 -0.00164 -0.00053 -0.00217 2.81311 D3 1.06608 -0.00028 -0.00111 0.00176 0.00065 1.06673 D4 -1.93841 -0.00024 -0.00173 0.00102 -0.00071 -1.93912 D5 2.90764 -0.00024 -0.00086 -0.00121 -0.00208 2.90557 D6 -0.09686 -0.00020 -0.00149 -0.00194 -0.00344 -0.10029 D7 -0.70092 -0.00009 0.00107 0.00341 0.00448 -0.69644 D8 1.44035 -0.00001 0.00084 0.00394 0.00478 1.44513 D9 -2.86780 -0.00019 0.00059 0.00397 0.00455 -2.86325 D10 -0.01401 -0.00011 0.00093 -0.00300 -0.00207 -0.01609 D11 -3.02945 -0.00010 0.00020 -0.00538 -0.00518 -3.03463 D12 2.99333 -0.00012 0.00152 -0.00221 -0.00069 2.99264 D13 -0.02211 -0.00011 0.00079 -0.00459 -0.00380 -0.02591 D14 -0.10815 -0.00002 -0.00033 0.00307 0.00274 -0.10541 D15 3.04676 0.00001 -0.00038 0.00350 0.00312 3.04988 D16 -3.11590 0.00006 -0.00096 0.00237 0.00141 -3.11450 D17 0.03900 0.00009 -0.00101 0.00280 0.00179 0.04079 D18 -3.03493 0.00014 -0.00024 0.00011 -0.00013 -3.03505 D19 0.46698 -0.00014 0.00027 -0.00455 -0.00428 0.46270 D20 -0.02311 0.00013 0.00052 0.00256 0.00308 -0.02003 D21 -2.80439 -0.00015 0.00103 -0.00210 -0.00107 -2.80546 D22 -0.00438 0.00006 -0.00007 0.00329 0.00322 -0.00117 D23 3.14013 0.00004 -0.00040 0.00372 0.00332 -3.13974 D24 -3.02145 0.00011 -0.00079 0.00099 0.00020 -3.02125 D25 0.12306 0.00009 -0.00112 0.00143 0.00031 0.12337 D26 -0.02825 0.00000 0.00047 0.00055 0.00102 -0.02723 D27 3.12062 -0.00001 0.00025 0.00015 0.00040 3.12102 D28 3.12719 0.00003 0.00042 0.00100 0.00142 3.12861 D29 -0.00712 0.00002 0.00020 0.00060 0.00080 -0.00632 D30 0.01604 0.00002 -0.00049 0.00002 -0.00047 0.01557 D31 -3.13179 -0.00001 -0.00035 0.00019 -0.00016 -3.13196 D32 -3.12859 0.00004 -0.00015 -0.00043 -0.00058 -3.12917 D33 0.00676 0.00002 -0.00001 -0.00027 -0.00028 0.00649 D34 0.00028 -0.00005 0.00030 -0.00203 -0.00173 -0.00145 D35 3.13487 -0.00004 0.00051 -0.00164 -0.00114 3.13373 D36 -3.13529 -0.00002 0.00016 -0.00219 -0.00203 -3.13732 D37 -0.00070 -0.00002 0.00037 -0.00181 -0.00143 -0.00214 D38 1.76701 -0.00027 -0.00035 -0.00619 -0.00654 1.76047 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.011736 0.001800 NO RMS Displacement 0.003214 0.001200 NO Predicted change in Energy=-4.342913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136867 1.801441 -0.641537 2 6 0 0.909652 0.963420 -0.324221 3 6 0 0.805827 -0.471635 -0.541636 4 6 0 -0.337046 -1.043378 -1.049846 5 1 0 2.117866 2.546473 0.563596 6 1 0 -0.873578 1.572499 -1.405854 7 6 0 2.072317 1.471524 0.388615 8 6 0 1.898515 -1.308665 -0.055833 9 1 0 -0.448193 -2.116151 -1.119544 10 6 0 2.973694 -0.775907 0.574018 11 6 0 3.066174 0.648765 0.804544 12 1 0 1.814484 -2.381518 -0.223827 13 1 0 3.792914 -1.401831 0.928225 14 1 0 3.945379 1.027032 1.320821 15 16 0 -1.697391 -0.366613 0.807962 16 8 0 -1.528616 1.062485 0.572493 17 8 0 -1.281538 -1.187853 1.894143 18 1 0 -1.031282 -0.511318 -1.685411 19 1 0 -0.170583 2.828332 -0.295525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377740 0.000000 3 C 2.462829 1.455141 0.000000 4 C 2.880935 2.471443 1.375255 0.000000 5 H 2.662938 2.180380 3.471594 4.638623 0.000000 6 H 1.085973 2.172744 2.783120 2.693960 3.711616 7 C 2.459787 1.455368 2.499046 3.768147 1.090050 8 C 3.762790 2.492439 1.459654 2.460930 3.910741 9 H 3.958906 3.458329 2.147318 1.080765 5.581906 10 C 4.218517 2.844708 2.457013 3.697226 3.430855 11 C 3.698552 2.454324 2.859488 4.228951 2.135097 12 H 4.634586 3.466614 2.183127 2.664959 4.999717 13 H 5.307380 3.933985 3.456653 4.593237 4.304399 14 H 4.595137 3.453382 3.946078 5.314680 2.494373 15 S 3.039201 3.138073 2.845794 2.400000 4.806451 16 O 1.989193 2.599819 3.007396 2.913157 3.936893 17 O 4.083604 3.788196 3.286804 3.095159 5.222212 18 H 2.690447 2.791937 2.164432 1.081200 4.932063 19 H 1.084143 2.155372 3.450179 3.948019 2.460596 6 7 8 9 10 6 H 0.000000 7 C 3.450886 0.000000 8 C 4.219972 2.820849 0.000000 9 H 3.724119 4.636693 2.700102 0.000000 10 C 4.923048 2.428539 1.355195 4.046445 0.000000 11 C 4.610943 1.355611 2.436229 4.868023 1.446163 12 H 4.925151 3.909922 1.089172 2.447945 2.135020 13 H 6.005890 3.392315 2.136773 4.763465 1.090122 14 H 5.563689 2.138911 3.397102 5.927769 2.180017 15 S 3.056110 4.214890 3.816299 2.887326 4.694815 16 O 2.145471 3.628752 4.214542 3.759525 4.863176 17 O 4.321568 4.537317 3.732256 3.261672 4.474308 18 H 2.108392 4.226768 3.446012 1.798801 4.605959 19 H 1.817732 2.709166 4.631778 5.020357 4.861391 11 12 13 14 15 11 C 0.000000 12 H 3.436116 0.000000 13 H 2.179081 2.490220 0.000000 14 H 1.087487 4.306374 2.465107 0.000000 15 S 4.870581 4.178240 5.588344 5.834905 0.000000 16 O 4.619211 4.865346 5.875209 5.525022 1.458168 17 O 4.843862 3.936493 5.169995 5.705705 1.423783 18 H 4.933033 3.705706 5.558505 6.014241 2.584869 19 H 4.054289 5.575676 5.924623 4.774767 3.708976 16 17 18 19 16 O 0.000000 17 O 2.621417 0.000000 18 H 2.796842 3.651511 0.000000 19 H 2.390800 4.707293 3.718313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218902 1.959096 -0.573870 2 6 0 0.725335 0.975778 -0.374693 3 6 0 0.517422 -0.370077 -0.887412 4 6 0 -0.627208 -0.713959 -1.567776 5 1 0 1.991272 2.223882 0.887724 6 1 0 -0.911285 1.960361 -1.410495 7 6 0 1.868477 1.214985 0.493697 8 6 0 1.494631 -1.390466 -0.520726 9 1 0 -0.823095 -1.735196 -1.862315 10 6 0 2.559341 -1.102106 0.266543 11 6 0 2.754095 0.232136 0.789282 12 1 0 1.333245 -2.394916 -0.909739 13 1 0 3.292892 -1.863551 0.532006 14 1 0 3.619785 0.411737 1.422490 15 16 0 -2.064401 -0.289292 0.306826 16 8 0 -1.757586 1.134371 0.379634 17 8 0 -1.804486 -1.346933 1.223885 18 1 0 -1.222872 -0.000430 -2.120093 19 1 0 -0.192094 2.894948 -0.027216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6554926 0.8076055 0.6946270 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2497952701 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000103 -0.000813 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505927411444E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849708 -0.000743270 0.000755558 2 6 0.000116430 -0.000123113 -0.000006011 3 6 -0.000061104 0.000210821 -0.000042280 4 6 -0.003670253 0.001902839 0.005072312 5 1 -0.000005497 0.000103613 0.000020569 6 1 -0.000035144 0.000059685 0.000101365 7 6 -0.000038204 -0.000186271 -0.000006973 8 6 0.000022773 -0.000016756 0.000032154 9 1 -0.000059663 0.000040351 0.000072458 10 6 0.000034897 -0.000181163 0.000027955 11 6 0.000037919 0.000192484 -0.000000584 12 1 -0.000019360 -0.000017013 -0.000036646 13 1 -0.000001231 0.000066579 -0.000018602 14 1 -0.000021477 -0.000042576 0.000021072 15 16 0.003593273 -0.001752573 -0.005180293 16 8 0.000964966 0.000515720 -0.000857270 17 8 0.000105718 -0.000064333 0.000017825 18 1 0.000013978 -0.000033164 0.000039057 19 1 -0.000128313 0.000068140 -0.000011667 ------------------------------------------------------------------- Cartesian Forces: Max 0.005180293 RMS 0.001254408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006416862 RMS 0.000719313 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -5.06D-06 DEPred=-4.34D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 5.0454D+00 5.0093D-02 Trust test= 1.17D+00 RLast= 1.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00596 0.00829 0.01153 0.01688 0.01893 Eigenvalues --- 0.02045 0.02104 0.02120 0.02132 0.02157 Eigenvalues --- 0.02673 0.03573 0.03908 0.04400 0.07015 Eigenvalues --- 0.09682 0.10765 0.14094 0.15036 0.15946 Eigenvalues --- 0.16001 0.16031 0.16137 0.18758 0.19899 Eigenvalues --- 0.21975 0.22166 0.23007 0.24001 0.24661 Eigenvalues --- 0.30020 0.31774 0.32278 0.32484 0.32782 Eigenvalues --- 0.34570 0.34932 0.34979 0.35023 0.37757 Eigenvalues --- 0.38456 0.41307 0.43607 0.45305 0.46295 Eigenvalues --- 0.48343 0.61181 0.69375 0.872051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.13634995D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29783 -0.25628 -0.07147 0.02992 Iteration 1 RMS(Cart)= 0.00198675 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 2.60355 -0.00003 0.00013 0.00001 0.00014 2.60369 R2 2.05219 -0.00006 -0.00018 -0.00019 -0.00037 2.05182 R3 3.75903 -0.00155 0.00000 0.00000 0.00000 3.75903 R4 2.04873 0.00006 0.00017 0.00022 0.00039 2.04912 R5 2.74982 -0.00031 -0.00038 -0.00017 -0.00055 2.74926 R6 2.75025 -0.00004 -0.00006 -0.00009 -0.00016 2.75009 R7 2.59886 -0.00006 0.00006 -0.00015 -0.00009 2.59877 R8 2.75835 0.00005 -0.00011 0.00034 0.00023 2.75858 R9 2.04235 -0.00004 0.00009 -0.00015 -0.00007 2.04228 R10 4.53534 -0.00642 0.00000 0.00000 0.00000 4.53534 R11 2.04317 -0.00005 -0.00009 -0.00011 -0.00020 2.04297 R12 2.05990 0.00011 0.00021 0.00026 0.00047 2.06036 R13 2.56173 0.00000 0.00001 -0.00008 -0.00008 2.56166 R14 2.56095 0.00005 -0.00011 0.00014 0.00003 2.56098 R15 2.05824 0.00002 -0.00002 0.00010 0.00008 2.05832 R16 2.73285 0.00013 0.00008 0.00036 0.00044 2.73329 R17 2.06003 -0.00005 -0.00008 -0.00010 -0.00019 2.05984 R18 2.05505 -0.00002 0.00000 -0.00007 -0.00007 2.05498 R19 2.75554 -0.00003 0.00007 -0.00026 -0.00019 2.75534 R20 2.69056 0.00008 0.00005 0.00021 0.00026 2.69082 A1 2.15216 0.00009 0.00016 0.00057 0.00073 2.15289 A2 1.73648 -0.00032 -0.00025 0.00036 0.00012 1.73660 A3 2.12498 0.00006 0.00017 0.00025 0.00041 2.12540 A4 1.44707 -0.00010 0.00030 -0.00059 -0.00029 1.44678 A5 1.98582 -0.00011 -0.00024 -0.00062 -0.00086 1.98496 A6 1.70654 0.00027 -0.00046 -0.00078 -0.00125 1.70529 A7 2.10744 -0.00031 -0.00016 -0.00025 -0.00040 2.10704 A8 2.10281 0.00024 0.00022 0.00021 0.00043 2.10325 A9 2.06518 0.00006 -0.00006 0.00001 -0.00005 2.06513 A10 2.12293 -0.00019 -0.00013 0.00001 -0.00013 2.12280 A11 2.05148 0.00006 0.00012 -0.00001 0.00011 2.05159 A12 2.10214 0.00012 0.00009 -0.00012 -0.00004 2.10210 A13 2.11994 0.00004 0.00010 -0.00009 0.00001 2.11995 A14 2.14867 0.00001 0.00025 0.00003 0.00029 2.14895 A15 1.96548 -0.00002 0.00014 0.00006 0.00019 1.96568 A16 2.04462 0.00000 -0.00011 -0.00024 -0.00035 2.04427 A17 2.12243 -0.00001 0.00005 0.00016 0.00021 2.12264 A18 2.11605 0.00001 0.00006 0.00008 0.00014 2.11619 A19 2.12136 -0.00005 0.00002 0.00000 0.00002 2.12138 A20 2.04402 -0.00001 -0.00019 -0.00024 -0.00044 2.04359 A21 2.11780 0.00006 0.00017 0.00024 0.00042 2.11821 A22 2.10843 -0.00005 -0.00008 -0.00013 -0.00021 2.10822 A23 2.11942 0.00007 0.00017 0.00043 0.00060 2.12002 A24 2.05533 -0.00003 -0.00009 -0.00030 -0.00039 2.05494 A25 2.09684 -0.00003 -0.00006 -0.00006 -0.00012 2.09672 A26 2.12619 0.00005 0.00015 0.00029 0.00044 2.12663 A27 2.06014 -0.00002 -0.00008 -0.00023 -0.00032 2.05982 A28 2.28457 0.00000 -0.00014 -0.00008 -0.00022 2.28435 A29 2.14554 -0.00063 0.00006 -0.00061 -0.00055 2.14498 D1 -0.46422 -0.00002 0.00023 0.00171 0.00194 -0.46227 D2 2.81311 0.00006 0.00019 0.00193 0.00212 2.81523 D3 1.06673 -0.00034 0.00045 0.00132 0.00177 1.06850 D4 -1.93912 -0.00026 0.00041 0.00153 0.00194 -1.93718 D5 2.90557 -0.00021 -0.00023 0.00069 0.00046 2.90603 D6 -0.10029 -0.00013 -0.00027 0.00090 0.00064 -0.09965 D7 -0.69644 -0.00013 0.00080 -0.00135 -0.00056 -0.69700 D8 1.44513 -0.00003 0.00100 -0.00086 0.00015 1.44528 D9 -2.86325 -0.00018 0.00083 -0.00148 -0.00066 -2.86391 D10 -0.01609 -0.00010 -0.00061 -0.00187 -0.00249 -0.01857 D11 -3.03463 -0.00001 -0.00124 -0.00069 -0.00193 -3.03656 D12 2.99264 -0.00016 -0.00055 -0.00207 -0.00262 2.99002 D13 -0.02591 -0.00007 -0.00118 -0.00088 -0.00206 -0.02797 D14 -0.10541 -0.00004 0.00056 0.00081 0.00137 -0.10404 D15 3.04988 -0.00003 0.00076 0.00041 0.00117 3.05105 D16 -3.11450 0.00006 0.00053 0.00104 0.00157 -3.11293 D17 0.04079 0.00008 0.00073 0.00064 0.00137 0.04216 D18 -3.03505 0.00013 0.00000 0.00400 0.00399 -3.03106 D19 0.46270 0.00003 -0.00175 0.00397 0.00222 0.46492 D20 -0.02003 0.00003 0.00065 0.00278 0.00343 -0.01660 D21 -2.80546 -0.00006 -0.00110 0.00275 0.00166 -2.80381 D22 -0.00117 0.00002 0.00082 0.00052 0.00134 0.00018 D23 -3.13974 0.00000 0.00097 0.00062 0.00159 -3.13814 D24 -3.02125 0.00013 0.00022 0.00168 0.00190 -3.01935 D25 0.12337 0.00011 0.00036 0.00178 0.00215 0.12551 D26 -0.02723 -0.00003 0.00015 0.00001 0.00016 -0.02707 D27 3.12102 -0.00001 0.00002 0.00072 0.00074 3.12176 D28 3.12861 -0.00001 0.00035 -0.00040 -0.00004 3.12857 D29 -0.00632 0.00001 0.00023 0.00031 0.00054 -0.00578 D30 0.01557 0.00003 0.00004 0.00013 0.00017 0.01575 D31 -3.13196 0.00000 0.00007 0.00032 0.00039 -3.13157 D32 -3.12917 0.00005 -0.00011 0.00002 -0.00009 -3.12926 D33 0.00649 0.00002 -0.00008 0.00021 0.00013 0.00661 D34 -0.00145 -0.00003 -0.00055 -0.00041 -0.00096 -0.00241 D35 3.13373 -0.00004 -0.00043 -0.00109 -0.00152 3.13221 D36 -3.13732 0.00000 -0.00058 -0.00060 -0.00118 -3.13849 D37 -0.00214 -0.00002 -0.00046 -0.00127 -0.00173 -0.00387 D38 1.76047 -0.00019 -0.00195 -0.00137 -0.00332 1.75715 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007615 0.001800 NO RMS Displacement 0.001987 0.001200 NO Predicted change in Energy=-1.334691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136587 1.800897 -0.642993 2 6 0 0.909835 0.963115 -0.324405 3 6 0 0.806128 -0.471612 -0.542082 4 6 0 -0.337296 -1.043324 -1.048959 5 1 0 2.116066 2.545911 0.566311 6 1 0 -0.873572 1.571677 -1.406684 7 6 0 2.071616 1.470892 0.389934 8 6 0 1.899358 -1.308767 -0.057351 9 1 0 -0.449852 -2.116114 -1.115514 10 6 0 2.974278 -0.776289 0.573211 11 6 0 3.065670 0.648369 0.805726 12 1 0 1.815590 -2.381392 -0.227198 13 1 0 3.794224 -1.401634 0.926455 14 1 0 3.944015 1.026114 1.323765 15 16 0 -1.697676 -0.364870 0.808207 16 8 0 -1.528723 1.063950 0.571814 17 8 0 -1.278627 -1.185933 1.893470 18 1 0 -1.031541 -0.512050 -1.684992 19 1 0 -0.171178 2.828163 -0.297536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377815 0.000000 3 C 2.462354 1.454847 0.000000 4 C 2.880049 2.471055 1.375208 0.000000 5 H 2.663064 2.180278 3.471299 4.637962 0.000000 6 H 1.085777 2.173066 2.782797 2.693287 3.712112 7 C 2.460081 1.455284 2.498687 3.767566 1.090298 8 C 3.762719 2.492373 1.459776 2.460969 3.910813 9 H 3.957825 3.457781 2.147253 1.080729 5.580945 10 C 4.218829 2.844849 2.457149 3.697197 3.431266 11 C 3.698859 2.454361 2.859453 4.228694 2.135353 12 H 4.634157 3.466348 2.182985 2.664701 4.999825 13 H 5.307602 3.934004 3.456914 4.593484 4.304535 14 H 4.595622 3.453503 3.945999 5.314322 2.494978 15 S 3.038672 3.137749 2.846701 2.400000 4.803726 16 O 1.989193 2.599989 3.008362 2.913247 3.934555 17 O 4.081550 3.785068 3.284565 3.092625 5.216507 18 H 2.690061 2.792176 2.164464 1.081095 4.932233 19 H 1.084349 2.155855 3.450137 3.947232 2.461175 6 7 8 9 10 6 H 0.000000 7 C 3.451395 0.000000 8 C 4.219811 2.820681 0.000000 9 H 3.723455 4.635815 2.700057 0.000000 10 C 4.923299 2.428623 1.355210 4.046182 0.000000 11 C 4.611386 1.355571 2.436301 4.867486 1.446397 12 H 4.924382 3.909794 1.089215 2.447797 2.135314 13 H 6.006033 3.392144 2.137057 4.763643 1.090023 14 H 5.564363 2.139100 3.397024 5.927036 2.179995 15 S 3.055340 4.213375 3.818218 2.885242 4.695918 16 O 2.145102 3.627826 4.216322 3.758170 4.864514 17 O 4.319664 4.532489 3.731002 3.256699 4.471922 18 H 2.108158 4.226933 3.445888 1.798801 4.606070 19 H 1.817229 2.710151 4.632385 5.019225 4.862526 11 12 13 14 15 11 C 0.000000 12 H 3.436434 0.000000 13 H 2.178962 2.491150 0.000000 14 H 1.087450 4.306597 2.464600 0.000000 15 S 4.869920 4.181084 5.590154 5.833465 0.000000 16 O 4.619077 4.867569 5.876958 5.524285 1.458065 17 O 4.839500 3.937071 5.168699 5.700325 1.423918 18 H 4.933293 3.704828 5.558688 6.014543 2.584847 19 H 4.055351 5.575989 5.925685 4.776066 3.707873 16 17 18 19 16 O 0.000000 17 O 2.621316 0.000000 18 H 2.797166 3.649734 0.000000 19 H 2.389800 4.705307 3.717833 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221044 1.957860 -0.576347 2 6 0 0.724131 0.975692 -0.375439 3 6 0 0.517862 -0.370293 -0.887647 4 6 0 -0.627065 -0.715982 -1.566497 5 1 0 1.986524 2.225218 0.888942 6 1 0 -0.913818 1.957558 -1.412395 7 6 0 1.866029 1.216087 0.494119 8 6 0 1.496844 -1.389364 -0.521542 9 1 0 -0.823468 -1.738090 -1.857524 10 6 0 2.560938 -1.099801 0.266146 11 6 0 2.752990 0.234619 0.790077 12 1 0 1.336986 -2.393626 -0.911787 13 1 0 3.296199 -1.859605 0.531174 14 1 0 3.617481 0.414736 1.424711 15 16 0 -2.064477 -0.290199 0.307684 16 8 0 -1.759028 1.133738 0.378806 17 8 0 -1.800065 -1.347041 1.224590 18 1 0 -1.223598 -0.004074 -2.119761 19 1 0 -0.196049 2.894579 -0.030685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6556819 0.8077516 0.6948761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2688560502 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000321 -0.000074 -0.000469 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.506063128717E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813575 -0.000587154 0.000981985 2 6 0.000008729 0.000085485 -0.000114564 3 6 0.000014904 0.000002694 0.000030588 4 6 -0.003797180 0.001821211 0.005127988 5 1 0.000019303 -0.000009687 0.000006927 6 1 -0.000022734 0.000007750 -0.000019150 7 6 -0.000002438 0.000025917 0.000008773 8 6 0.000008919 -0.000005807 0.000030230 9 1 -0.000002556 0.000007774 -0.000034799 10 6 -0.000028325 -0.000013969 -0.000007495 11 6 -0.000008222 0.000020031 0.000001089 12 1 0.000015616 0.000003648 -0.000002626 13 1 -0.000006718 0.000010135 -0.000014427 14 1 -0.000018660 -0.000008215 -0.000000267 15 16 0.003709784 -0.001943247 -0.005105371 16 8 0.000957833 0.000609563 -0.000864885 17 8 0.000020433 -0.000002776 -0.000004995 18 1 -0.000003702 -0.000004618 0.000012064 19 1 -0.000051411 -0.000018736 -0.000031064 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127988 RMS 0.001268211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006389764 RMS 0.000714641 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -1.36D-06 DEPred=-1.33D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 5.0454D+00 3.2795D-02 Trust test= 1.02D+00 RLast= 1.09D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00568 0.00845 0.01198 0.01701 0.01892 Eigenvalues --- 0.02018 0.02104 0.02110 0.02132 0.02157 Eigenvalues --- 0.02726 0.03513 0.03879 0.04559 0.06526 Eigenvalues --- 0.09582 0.10730 0.14057 0.14961 0.15890 Eigenvalues --- 0.16003 0.16055 0.16146 0.18705 0.19707 Eigenvalues --- 0.21958 0.22161 0.22373 0.23961 0.24655 Eigenvalues --- 0.30075 0.31743 0.32458 0.32485 0.32858 Eigenvalues --- 0.34713 0.34931 0.34983 0.35036 0.38138 Eigenvalues --- 0.39809 0.41570 0.43617 0.45756 0.46350 Eigenvalues --- 0.49009 0.61270 0.69820 0.871821000.00000 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: 18 17 16 15 14 RFO step: Lambda=-1.50543810D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92539 0.15257 -0.06887 -0.02804 0.01896 Iteration 1 RMS(Cart)= 0.00054866 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60369 -0.00019 0.00004 -0.00020 -0.00016 2.60353 R2 2.05182 0.00003 -0.00003 0.00008 0.00006 2.05188 R3 3.75903 -0.00155 0.00000 0.00000 0.00000 3.75903 R4 2.04912 -0.00003 0.00002 -0.00002 0.00000 2.04912 R5 2.74926 -0.00006 -0.00008 0.00009 0.00001 2.74927 R6 2.75009 -0.00001 0.00000 -0.00001 -0.00001 2.75008 R7 2.59877 0.00008 0.00010 -0.00004 0.00006 2.59883 R8 2.75858 -0.00001 -0.00005 0.00006 0.00001 2.75859 R9 2.04228 -0.00001 0.00004 -0.00005 -0.00002 2.04227 R10 4.53534 -0.00639 0.00000 0.00000 0.00000 4.53534 R11 2.04297 -0.00001 -0.00002 0.00000 -0.00002 2.04295 R12 2.06036 -0.00001 0.00004 0.00000 0.00004 2.06040 R13 2.56166 -0.00002 0.00001 -0.00007 -0.00006 2.56159 R14 2.56098 -0.00002 -0.00004 -0.00002 -0.00006 2.56091 R15 2.05832 0.00000 -0.00001 0.00001 0.00000 2.05831 R16 2.73329 0.00003 0.00000 0.00005 0.00005 2.73334 R17 2.05984 -0.00002 -0.00002 -0.00004 -0.00006 2.05978 R18 2.05498 -0.00002 0.00000 -0.00005 -0.00005 2.05493 R19 2.75534 0.00010 0.00004 0.00017 0.00022 2.75556 R20 2.69082 0.00000 -0.00003 0.00006 0.00003 2.69085 A1 2.15289 0.00000 0.00002 0.00001 0.00003 2.15292 A2 1.73660 -0.00040 -0.00008 0.00053 0.00046 1.73706 A3 2.12540 0.00007 0.00008 0.00026 0.00034 2.12574 A4 1.44678 -0.00003 -0.00003 -0.00021 -0.00024 1.44654 A5 1.98496 -0.00005 -0.00010 -0.00030 -0.00040 1.98456 A6 1.70529 0.00033 0.00006 -0.00028 -0.00022 1.70507 A7 2.10704 -0.00027 -0.00003 -0.00013 -0.00016 2.10688 A8 2.10325 0.00020 0.00002 0.00001 0.00004 2.10328 A9 2.06513 0.00006 0.00000 0.00003 0.00002 2.06515 A10 2.12280 -0.00011 -0.00003 0.00008 0.00004 2.12285 A11 2.05159 0.00000 0.00003 -0.00003 0.00000 2.05159 A12 2.10210 0.00010 0.00003 -0.00005 -0.00002 2.10208 A13 2.11995 0.00002 0.00006 0.00004 0.00011 2.12006 A14 2.14895 -0.00001 0.00006 -0.00008 -0.00001 2.14894 A15 1.96568 -0.00002 0.00002 -0.00010 -0.00008 1.96560 A16 2.04427 0.00005 0.00002 0.00008 0.00010 2.04437 A17 2.12264 -0.00006 -0.00001 -0.00003 -0.00004 2.12260 A18 2.11619 0.00001 -0.00001 -0.00005 -0.00006 2.11613 A19 2.12138 -0.00004 0.00000 -0.00004 -0.00004 2.12134 A20 2.04359 0.00003 -0.00002 0.00005 0.00003 2.04362 A21 2.11821 0.00001 0.00002 -0.00001 0.00001 2.11822 A22 2.10822 0.00002 0.00000 0.00004 0.00003 2.10825 A23 2.12002 -0.00001 0.00001 0.00004 0.00005 2.12007 A24 2.05494 -0.00001 -0.00001 -0.00008 -0.00008 2.05486 A25 2.09672 0.00001 -0.00001 0.00002 0.00001 2.09673 A26 2.12663 0.00000 0.00001 0.00004 0.00005 2.12668 A27 2.05982 -0.00001 0.00000 -0.00006 -0.00007 2.05975 A28 2.28435 -0.00001 0.00012 -0.00022 -0.00010 2.28425 A29 2.14498 -0.00062 0.00007 -0.00013 -0.00006 2.14492 D1 -0.46227 -0.00005 -0.00001 -0.00055 -0.00056 -0.46284 D2 2.81523 0.00002 0.00006 0.00020 0.00026 2.81549 D3 1.06850 -0.00035 -0.00009 -0.00046 -0.00055 1.06795 D4 -1.93718 -0.00028 -0.00002 0.00029 0.00027 -1.93691 D5 2.90603 -0.00019 -0.00004 -0.00035 -0.00038 2.90565 D6 -0.09965 -0.00012 0.00003 0.00041 0.00044 -0.09921 D7 -0.69700 -0.00004 0.00015 0.00104 0.00119 -0.69581 D8 1.44528 -0.00002 0.00017 0.00100 0.00117 1.44645 D9 -2.86391 -0.00010 0.00006 0.00070 0.00076 -2.86314 D10 -0.01857 -0.00007 0.00023 0.00016 0.00039 -0.01818 D11 -3.03656 -0.00001 0.00005 0.00013 0.00018 -3.03638 D12 2.99002 -0.00013 0.00016 -0.00058 -0.00042 2.98960 D13 -0.02797 -0.00007 -0.00002 -0.00061 -0.00062 -0.02860 D14 -0.10404 -0.00005 -0.00019 -0.00019 -0.00037 -0.10441 D15 3.05105 -0.00003 -0.00008 -0.00042 -0.00050 3.05055 D16 -3.11293 0.00005 -0.00011 0.00056 0.00045 -3.11248 D17 0.04216 0.00007 0.00000 0.00032 0.00032 0.04248 D18 -3.03106 0.00001 -0.00033 -0.00058 -0.00091 -3.03197 D19 0.46492 0.00003 -0.00086 -0.00009 -0.00095 0.46397 D20 -0.01660 -0.00006 -0.00014 -0.00055 -0.00069 -0.01729 D21 -2.80381 -0.00005 -0.00067 -0.00006 -0.00073 -2.80454 D22 0.00018 0.00002 0.00002 0.00044 0.00046 0.00064 D23 -3.13814 0.00000 0.00004 0.00056 0.00059 -3.13755 D24 -3.01935 0.00010 -0.00016 0.00041 0.00025 -3.01910 D25 0.12551 0.00008 -0.00014 0.00052 0.00038 0.12590 D26 -0.02707 -0.00002 0.00003 0.00015 0.00018 -0.02689 D27 3.12176 -0.00002 -0.00005 0.00028 0.00022 3.12199 D28 3.12857 0.00000 0.00014 -0.00010 0.00005 3.12861 D29 -0.00578 0.00000 0.00006 0.00003 0.00009 -0.00569 D30 0.01575 0.00003 0.00001 0.00002 0.00003 0.01578 D31 -3.13157 0.00000 -0.00001 0.00014 0.00013 -3.13144 D32 -3.12926 0.00005 -0.00001 -0.00009 -0.00011 -3.12936 D33 0.00661 0.00002 -0.00003 0.00003 -0.00001 0.00661 D34 -0.00241 -0.00003 -0.00003 -0.00033 -0.00037 -0.00278 D35 3.13221 -0.00003 0.00005 -0.00046 -0.00041 3.13180 D36 -3.13849 0.00000 -0.00001 -0.00045 -0.00046 -3.13896 D37 -0.00387 0.00000 0.00007 -0.00057 -0.00050 -0.00437 D38 1.75715 -0.00004 -0.00034 -0.00138 -0.00172 1.75543 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003226 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-1.694121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136490 1.800751 -0.643154 2 6 0 0.910012 0.963140 -0.324752 3 6 0 0.806084 -0.471619 -0.542151 4 6 0 -0.337416 -1.043318 -1.048954 5 1 0 2.116050 2.545860 0.566548 6 1 0 -0.873469 1.571579 -1.406906 7 6 0 2.071576 1.470855 0.389976 8 6 0 1.899300 -1.308826 -0.057462 9 1 0 -0.449865 -2.116073 -1.116100 10 6 0 2.974104 -0.776382 0.573257 11 6 0 3.065409 0.648262 0.806048 12 1 0 1.815665 -2.381415 -0.227590 13 1 0 3.794117 -1.401650 0.926386 14 1 0 3.943518 1.025835 1.324556 15 16 0 -1.697351 -0.364909 0.808554 16 8 0 -1.529090 1.063952 0.571212 17 8 0 -1.276919 -1.185144 1.893932 18 1 0 -1.031999 -0.511833 -1.684419 19 1 0 -0.171506 2.828037 -0.297803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377729 0.000000 3 C 2.462176 1.454853 0.000000 4 C 2.879891 2.471118 1.375239 0.000000 5 H 2.663175 2.180354 3.471369 4.638054 0.000000 6 H 1.085806 2.173030 2.782690 2.693171 3.712273 7 C 2.460029 1.455280 2.498707 3.767603 1.090317 8 C 3.762571 2.492381 1.459780 2.460986 3.910878 9 H 3.957700 3.457897 2.147337 1.080720 5.581115 10 C 4.218657 2.844791 2.457097 3.697160 3.431267 11 C 3.698725 2.454301 2.859427 4.228676 2.135303 12 H 4.634017 3.466366 2.183007 2.664752 4.999892 13 H 5.307400 3.933909 3.456862 4.593467 4.304442 14 H 4.595523 3.453448 3.945941 5.314258 2.494932 15 S 3.038721 3.137904 2.846574 2.400000 4.803454 16 O 1.989193 2.600410 3.008420 2.913007 3.934859 17 O 4.080803 3.784224 3.283675 3.092468 5.214842 18 H 2.689649 2.792069 2.164473 1.081082 4.932195 19 H 1.084348 2.155979 3.450090 3.947043 2.461633 6 7 8 9 10 6 H 0.000000 7 C 3.451409 0.000000 8 C 4.219713 2.820728 0.000000 9 H 3.723277 4.635945 2.700174 0.000000 10 C 4.923189 2.428626 1.355177 4.046265 0.000000 11 C 4.611338 1.355536 2.436319 4.867581 1.446424 12 H 4.924265 3.909842 1.089213 2.447954 2.135290 13 H 6.005889 3.392074 2.137031 4.763772 1.089991 14 H 5.564358 2.139076 3.396975 5.927073 2.179955 15 S 3.055656 4.213081 3.817966 2.885670 4.695441 16 O 2.144872 3.628114 4.216534 3.758232 4.864729 17 O 4.319471 4.530854 3.729826 3.257443 4.470175 18 H 2.107783 4.226860 3.445969 1.798737 4.606077 19 H 1.817017 2.710424 4.632455 5.019095 4.862658 11 12 13 14 15 11 C 0.000000 12 H 3.436453 0.000000 13 H 2.178907 2.491158 0.000000 14 H 1.087422 4.306537 2.464456 0.000000 15 S 4.869333 4.181049 5.589717 5.832652 0.000000 16 O 4.619238 4.867856 5.877233 5.524347 1.458179 17 O 4.837425 3.936495 5.167052 5.697858 1.423936 18 H 4.933254 3.704980 5.558729 6.014492 2.584414 19 H 4.055554 5.576035 5.925796 4.776337 3.707713 16 17 18 19 16 O 0.000000 17 O 2.621376 0.000000 18 H 2.796080 3.649373 0.000000 19 H 2.389606 4.704387 3.717241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221477 1.957814 -0.576135 2 6 0 0.724000 0.975977 -0.375619 3 6 0 0.517726 -0.370000 -0.887865 4 6 0 -0.627241 -0.715751 -1.566681 5 1 0 1.985956 2.225293 0.889537 6 1 0 -0.914265 1.957623 -1.412210 7 6 0 1.865633 1.216281 0.494306 8 6 0 1.496899 -1.389006 -0.522071 9 1 0 -0.823304 -1.737692 -1.858490 10 6 0 2.560834 -1.099469 0.265783 11 6 0 2.752543 0.234813 0.790263 12 1 0 1.337374 -2.393135 -0.912791 13 1 0 3.296331 -1.859099 0.530525 14 1 0 3.616736 0.414716 1.425316 15 16 0 -2.064255 -0.290809 0.307997 16 8 0 -1.759685 1.133466 0.378461 17 8 0 -1.798177 -1.347153 1.225021 18 1 0 -1.224290 -0.003707 -2.119188 19 1 0 -0.197054 2.894499 -0.030392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555297 0.8078952 0.6950378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2764331913 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000054 -0.000107 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.506081879161E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 -0.000903261 -0.000508555 0.000913013 2 6 -0.000000545 0.000037299 -0.000025024 3 6 0.000007945 -0.000031723 -0.000018693 4 6 -0.003763479 0.001846818 0.005145887 5 1 0.000010404 -0.000016711 -0.000002935 6 1 -0.000017389 -0.000004818 -0.000022395 7 6 -0.000009825 0.000050463 0.000003387 8 6 -0.000007028 -0.000011348 -0.000000288 9 1 -0.000003074 0.000009438 -0.000011953 10 6 -0.000005229 0.000014735 0.000004017 11 6 0.000009446 -0.000016963 0.000004286 12 1 0.000010043 0.000002699 0.000002086 13 1 0.000001447 -0.000004814 -0.000004224 14 1 -0.000005260 0.000000773 0.000002520 15 16 0.003725238 -0.001880222 -0.005124874 16 8 0.000965125 0.000528117 -0.000828084 17 8 0.000008781 0.000008420 -0.000004215 18 1 0.000000700 -0.000003232 -0.000014460 19 1 -0.000024040 -0.000020375 -0.000018053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005145887 RMS 0.001267309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006383233 RMS 0.000713646 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -1.88D-07 DEPred=-1.69D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.75D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00644 0.00829 0.01210 0.01724 0.01898 Eigenvalues --- 0.01993 0.02102 0.02107 0.02134 0.02157 Eigenvalues --- 0.02835 0.03555 0.03904 0.04592 0.05831 Eigenvalues --- 0.09055 0.10839 0.14090 0.14635 0.15925 Eigenvalues --- 0.16001 0.16045 0.16117 0.18480 0.19098 Eigenvalues --- 0.21612 0.21998 0.22501 0.23950 0.24731 Eigenvalues --- 0.30290 0.31703 0.32427 0.32501 0.32952 Eigenvalues --- 0.34880 0.34961 0.34994 0.35020 0.38277 Eigenvalues --- 0.38894 0.41507 0.43608 0.45508 0.46382 Eigenvalues --- 0.50065 0.61175 0.68626 0.873121000.00000 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: 19 18 17 16 15 RFO step: Lambda=-1.42554305D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28855 -0.24152 -0.10437 0.04699 0.01035 Iteration 1 RMS(Cart)= 0.00016003 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60353 -0.00012 -0.00006 -0.00001 -0.00007 2.60346 R2 2.05188 0.00003 0.00003 0.00007 0.00010 2.05198 R3 3.75903 -0.00155 0.00000 0.00000 0.00000 3.75903 R4 2.04912 -0.00002 -0.00001 -0.00007 -0.00008 2.04904 R5 2.74927 -0.00005 0.00004 0.00003 0.00007 2.74934 R6 2.75008 0.00000 0.00000 0.00002 0.00002 2.75010 R7 2.59883 0.00004 0.00004 0.00001 0.00005 2.59887 R8 2.75859 -0.00001 0.00003 -0.00004 -0.00001 2.75858 R9 2.04227 -0.00001 -0.00002 -0.00001 -0.00003 2.04223 R10 4.53534 -0.00638 0.00000 0.00000 0.00000 4.53534 R11 2.04295 0.00001 -0.00001 0.00002 0.00001 2.04296 R12 2.06040 -0.00002 0.00000 -0.00004 -0.00004 2.06036 R13 2.56159 0.00002 -0.00002 0.00005 0.00003 2.56162 R14 2.56091 0.00002 0.00000 -0.00001 -0.00001 2.56090 R15 2.05831 0.00000 0.00001 -0.00002 -0.00002 2.05830 R16 2.73334 0.00002 0.00002 -0.00003 0.00000 2.73334 R17 2.05978 0.00000 -0.00002 0.00001 -0.00001 2.05978 R18 2.05493 0.00000 -0.00002 0.00000 -0.00002 2.05491 R19 2.75556 0.00002 0.00004 0.00002 0.00006 2.75562 R20 2.69085 -0.00001 0.00000 0.00002 0.00002 2.69087 A1 2.15292 0.00000 0.00003 -0.00012 -0.00009 2.15283 A2 1.73706 -0.00043 0.00019 0.00001 0.00020 1.73726 A3 2.12574 0.00005 0.00013 0.00019 0.00032 2.12606 A4 1.44654 -0.00001 -0.00022 0.00021 0.00000 1.44654 A5 1.98456 -0.00002 -0.00017 -0.00008 -0.00024 1.98432 A6 1.70507 0.00035 0.00002 -0.00022 -0.00020 1.70487 A7 2.10688 -0.00025 -0.00004 -0.00004 -0.00008 2.10680 A8 2.10328 0.00019 -0.00002 0.00000 -0.00002 2.10327 A9 2.06515 0.00005 0.00002 0.00004 0.00006 2.06522 A10 2.12285 -0.00012 0.00003 -0.00003 0.00000 2.12284 A11 2.05159 0.00001 -0.00002 -0.00001 -0.00003 2.05156 A12 2.10208 0.00011 -0.00002 0.00005 0.00003 2.10211 A13 2.12006 0.00001 0.00003 0.00004 0.00007 2.12013 A14 2.14894 0.00000 -0.00003 -0.00002 -0.00005 2.14889 A15 1.96560 -0.00001 -0.00004 -0.00008 -0.00012 1.96548 A16 2.04437 0.00004 0.00005 0.00007 0.00012 2.04449 A17 2.12260 -0.00005 -0.00002 -0.00006 -0.00007 2.12253 A18 2.11613 0.00002 -0.00003 -0.00002 -0.00005 2.11608 A19 2.12134 -0.00003 -0.00002 -0.00001 -0.00003 2.12131 A20 2.04362 0.00003 0.00002 0.00006 0.00008 2.04369 A21 2.11822 0.00001 -0.00001 -0.00004 -0.00005 2.11817 A22 2.10825 0.00002 0.00002 0.00004 0.00005 2.10830 A23 2.12007 -0.00001 0.00001 -0.00006 -0.00004 2.12002 A24 2.05486 0.00000 -0.00003 0.00002 -0.00001 2.05485 A25 2.09673 0.00001 0.00001 0.00001 0.00002 2.09675 A26 2.12668 -0.00001 0.00001 -0.00002 -0.00001 2.12667 A27 2.05975 0.00000 -0.00002 0.00001 -0.00001 2.05975 A28 2.28425 -0.00002 0.00007 -0.00020 -0.00013 2.28412 A29 2.14492 -0.00061 -0.00004 -0.00010 -0.00015 2.14478 D1 -0.46284 -0.00004 -0.00008 -0.00006 -0.00014 -0.46298 D2 2.81549 0.00002 0.00021 -0.00011 0.00011 2.81560 D3 1.06795 -0.00034 -0.00022 0.00019 -0.00003 1.06793 D4 -1.93691 -0.00028 0.00008 0.00014 0.00022 -1.93668 D5 2.90565 -0.00019 -0.00002 0.00000 -0.00003 2.90562 D6 -0.09921 -0.00013 0.00028 -0.00006 0.00022 -0.09899 D7 -0.69581 -0.00005 0.00012 -0.00025 -0.00013 -0.69593 D8 1.44645 -0.00003 0.00012 -0.00035 -0.00023 1.44622 D9 -2.86314 -0.00008 -0.00008 -0.00039 -0.00046 -2.86360 D10 -0.01818 -0.00008 0.00023 -0.00016 0.00008 -0.01811 D11 -3.03638 -0.00001 0.00033 -0.00021 0.00012 -3.03626 D12 2.98960 -0.00013 -0.00006 -0.00011 -0.00017 2.98943 D13 -0.02860 -0.00006 0.00003 -0.00017 -0.00013 -0.02873 D14 -0.10441 -0.00004 -0.00028 0.00000 -0.00028 -0.10469 D15 3.05055 -0.00002 -0.00034 0.00004 -0.00030 3.05025 D16 -3.11248 0.00004 0.00002 -0.00004 -0.00003 -3.11251 D17 0.04248 0.00006 -0.00005 0.00000 -0.00005 0.04243 D18 -3.03197 0.00003 -0.00009 0.00002 -0.00007 -3.03204 D19 0.46397 0.00005 0.00004 0.00026 0.00030 0.46427 D20 -0.01729 -0.00005 -0.00019 0.00008 -0.00011 -0.01741 D21 -2.80454 -0.00003 -0.00006 0.00031 0.00025 -2.80429 D22 0.00064 0.00002 -0.00002 0.00019 0.00017 0.00081 D23 -3.13755 -0.00001 0.00000 0.00024 0.00024 -3.13731 D24 -3.01910 0.00010 0.00007 0.00014 0.00021 -3.01889 D25 0.12590 0.00008 0.00009 0.00019 0.00028 0.12618 D26 -0.02689 -0.00002 0.00004 0.00016 0.00020 -0.02669 D27 3.12199 -0.00002 0.00009 0.00008 0.00018 3.12216 D28 3.12861 0.00000 -0.00003 0.00020 0.00017 3.12879 D29 -0.00569 0.00000 0.00003 0.00012 0.00015 -0.00554 D30 0.01578 0.00002 0.00001 -0.00003 -0.00003 0.01575 D31 -3.13144 0.00000 0.00004 0.00006 0.00010 -3.13134 D32 -3.12936 0.00005 -0.00001 -0.00009 -0.00010 -3.12947 D33 0.00661 0.00002 0.00002 0.00000 0.00002 0.00663 D34 -0.00278 -0.00002 -0.00002 -0.00014 -0.00016 -0.00294 D35 3.13180 -0.00002 -0.00007 -0.00007 -0.00014 3.13166 D36 -3.13896 0.00001 -0.00005 -0.00023 -0.00028 -3.13923 D37 -0.00437 0.00000 -0.00010 -0.00016 -0.00026 -0.00463 D38 1.75543 -0.00002 -0.00032 0.00011 -0.00021 1.75522 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.704500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3777 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,16) 1.9892 -DE/DX = -0.0015 ! ! R4 R(1,19) 1.0843 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4549 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.4553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3752 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4598 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0807 -DE/DX = 0.0 ! ! R10 R(4,15) 2.4 -DE/DX = -0.0064 ! ! R11 R(4,18) 1.0811 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0903 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3555 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3552 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0892 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4464 -DE/DX = 0.0 ! ! R17 R(10,13) 1.09 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0874 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4582 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3534 -DE/DX = 0.0 ! ! A2 A(2,1,16) 99.526 -DE/DX = -0.0004 ! ! A3 A(2,1,19) 121.796 -DE/DX = 0.0 ! ! A4 A(6,1,16) 82.8805 -DE/DX = 0.0 ! ! A5 A(6,1,19) 113.707 -DE/DX = 0.0 ! ! A6 A(16,1,19) 97.6934 -DE/DX = 0.0004 ! ! A7 A(1,2,3) 120.7153 -DE/DX = -0.0002 ! ! A8 A(1,2,7) 120.5092 -DE/DX = 0.0002 ! ! A9 A(3,2,7) 118.3246 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6301 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 117.5474 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4403 -DE/DX = 0.0001 ! ! A13 A(3,4,9) 121.4704 -DE/DX = 0.0 ! ! A14 A(3,4,18) 123.1252 -DE/DX = 0.0 ! ! A15 A(9,4,18) 112.6207 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.1339 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6163 -DE/DX = -0.0001 ! ! A18 A(5,7,11) 121.2453 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.5439 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0905 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3653 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.7938 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.4709 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.7346 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.1338 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8497 -DE/DX = 0.0 ! ! A27 A(10,11,14) 118.0152 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.8778 -DE/DX = 0.0 ! ! A29 A(1,16,15) 122.8951 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) -26.5185 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 161.3159 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.1891 -DE/DX = -0.0003 ! ! D4 D(16,1,2,7) -110.9765 -DE/DX = -0.0003 ! ! D5 D(19,1,2,3) 166.4812 -DE/DX = -0.0002 ! ! D6 D(19,1,2,7) -5.6844 -DE/DX = -0.0001 ! ! D7 D(2,1,16,15) -39.8667 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 82.8756 -DE/DX = 0.0 ! ! D9 D(19,1,16,15) -164.046 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -1.0418 -DE/DX = -0.0001 ! ! D11 D(1,2,3,8) -173.9717 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 171.2915 -DE/DX = -0.0001 ! ! D13 D(7,2,3,8) -1.6384 -DE/DX = -0.0001 ! ! D14 D(1,2,7,5) -5.9822 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.7836 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.3319 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 2.4339 -DE/DX = 0.0001 ! ! D18 D(2,3,4,9) -173.7189 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 26.5835 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -0.9908 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) -160.6883 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) 0.0365 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) -179.7685 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -172.9816 -DE/DX = 0.0001 ! ! D25 D(4,3,8,12) 7.2134 -DE/DX = 0.0001 ! ! D26 D(2,7,11,10) -1.5408 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.8767 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.2563 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.3262 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 0.904 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -179.4181 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.2993 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.3786 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.1593 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.439 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.8489 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.2506 -DE/DX = 0.0 ! ! D38 D(17,15,16,1) 100.5788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136490 1.800751 -0.643154 2 6 0 0.910012 0.963140 -0.324752 3 6 0 0.806084 -0.471619 -0.542151 4 6 0 -0.337416 -1.043318 -1.048954 5 1 0 2.116050 2.545860 0.566548 6 1 0 -0.873469 1.571579 -1.406906 7 6 0 2.071576 1.470855 0.389976 8 6 0 1.899300 -1.308826 -0.057462 9 1 0 -0.449865 -2.116073 -1.116100 10 6 0 2.974104 -0.776382 0.573257 11 6 0 3.065409 0.648262 0.806048 12 1 0 1.815665 -2.381415 -0.227590 13 1 0 3.794117 -1.401650 0.926386 14 1 0 3.943518 1.025835 1.324556 15 16 0 -1.697351 -0.364909 0.808554 16 8 0 -1.529090 1.063952 0.571212 17 8 0 -1.276919 -1.185144 1.893932 18 1 0 -1.031999 -0.511833 -1.684419 19 1 0 -0.171506 2.828037 -0.297803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377729 0.000000 3 C 2.462176 1.454853 0.000000 4 C 2.879891 2.471118 1.375239 0.000000 5 H 2.663175 2.180354 3.471369 4.638054 0.000000 6 H 1.085806 2.173030 2.782690 2.693171 3.712273 7 C 2.460029 1.455280 2.498707 3.767603 1.090317 8 C 3.762571 2.492381 1.459780 2.460986 3.910878 9 H 3.957700 3.457897 2.147337 1.080720 5.581115 10 C 4.218657 2.844791 2.457097 3.697160 3.431267 11 C 3.698725 2.454301 2.859427 4.228676 2.135303 12 H 4.634017 3.466366 2.183007 2.664752 4.999892 13 H 5.307400 3.933909 3.456862 4.593467 4.304442 14 H 4.595523 3.453448 3.945941 5.314258 2.494932 15 S 3.038721 3.137904 2.846574 2.400000 4.803454 16 O 1.989193 2.600410 3.008420 2.913007 3.934859 17 O 4.080803 3.784224 3.283675 3.092468 5.214842 18 H 2.689649 2.792069 2.164473 1.081082 4.932195 19 H 1.084348 2.155979 3.450090 3.947043 2.461633 6 7 8 9 10 6 H 0.000000 7 C 3.451409 0.000000 8 C 4.219713 2.820728 0.000000 9 H 3.723277 4.635945 2.700174 0.000000 10 C 4.923189 2.428626 1.355177 4.046265 0.000000 11 C 4.611338 1.355536 2.436319 4.867581 1.446424 12 H 4.924265 3.909842 1.089213 2.447954 2.135290 13 H 6.005889 3.392074 2.137031 4.763772 1.089991 14 H 5.564358 2.139076 3.396975 5.927073 2.179955 15 S 3.055656 4.213081 3.817966 2.885670 4.695441 16 O 2.144872 3.628114 4.216534 3.758232 4.864729 17 O 4.319471 4.530854 3.729826 3.257443 4.470175 18 H 2.107783 4.226860 3.445969 1.798737 4.606077 19 H 1.817017 2.710424 4.632455 5.019095 4.862658 11 12 13 14 15 11 C 0.000000 12 H 3.436453 0.000000 13 H 2.178907 2.491158 0.000000 14 H 1.087422 4.306537 2.464456 0.000000 15 S 4.869333 4.181049 5.589717 5.832652 0.000000 16 O 4.619238 4.867856 5.877233 5.524347 1.458179 17 O 4.837425 3.936495 5.167052 5.697858 1.423936 18 H 4.933254 3.704980 5.558729 6.014492 2.584414 19 H 4.055554 5.576035 5.925796 4.776337 3.707713 16 17 18 19 16 O 0.000000 17 O 2.621376 0.000000 18 H 2.796080 3.649373 0.000000 19 H 2.389606 4.704387 3.717241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221477 1.957814 -0.576135 2 6 0 0.724000 0.975977 -0.375619 3 6 0 0.517726 -0.370000 -0.887865 4 6 0 -0.627241 -0.715751 -1.566681 5 1 0 1.985956 2.225293 0.889537 6 1 0 -0.914265 1.957623 -1.412210 7 6 0 1.865633 1.216281 0.494306 8 6 0 1.496899 -1.389006 -0.522071 9 1 0 -0.823304 -1.737692 -1.858490 10 6 0 2.560834 -1.099469 0.265783 11 6 0 2.752543 0.234813 0.790263 12 1 0 1.337374 -2.393135 -0.912791 13 1 0 3.296331 -1.859099 0.530525 14 1 0 3.616736 0.414716 1.425316 15 16 0 -2.064255 -0.290809 0.307997 16 8 0 -1.759685 1.133466 0.378461 17 8 0 -1.798177 -1.347153 1.225021 18 1 0 -1.224290 -0.003707 -2.119188 19 1 0 -0.197054 2.894499 -0.030392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555297 0.8078952 0.6950378 ********************************************************************** 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 -- -1.16881 -1.09744 -1.08385 -1.01309 -0.98652 Alpha occ. eigenvalues -- -0.90028 -0.84444 -0.77149 -0.75086 -0.71328 Alpha occ. eigenvalues -- -0.63102 -0.60876 -0.58861 -0.56890 -0.54622 Alpha occ. eigenvalues -- -0.53569 -0.52442 -0.51706 -0.50981 -0.49441 Alpha occ. eigenvalues -- -0.47783 -0.45371 -0.44450 -0.43183 -0.42737 Alpha occ. eigenvalues -- -0.39659 -0.37407 -0.34306 -0.30732 Alpha virt. eigenvalues -- -0.03009 -0.01440 0.01924 0.03304 0.04603 Alpha virt. eigenvalues -- 0.09471 0.10269 0.14459 0.14624 0.16337 Alpha virt. eigenvalues -- 0.17276 0.18411 0.18862 0.19561 0.20803 Alpha virt. eigenvalues -- 0.21004 0.21167 0.21605 0.21723 0.22565 Alpha virt. eigenvalues -- 0.22821 0.22965 0.23706 0.27850 0.28830 Alpha virt. eigenvalues -- 0.29381 0.30011 0.33002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.539663 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859180 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.068654 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.247038 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.056498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.218081 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839370 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.858972 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846970 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819524 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630662 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607183 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830138 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854490 Mulliken charges: 1 1 C -0.064891 2 C -0.176553 3 C 0.199852 4 C -0.539663 5 H 0.140820 6 H 0.146144 7 C -0.068654 8 C -0.247038 9 H 0.171869 10 C -0.056498 11 C -0.218081 12 H 0.160630 13 H 0.141028 14 H 0.153030 15 S 1.180476 16 O -0.630662 17 O -0.607183 18 H 0.169862 19 H 0.145510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226763 2 C -0.176553 3 C 0.199852 4 C -0.197931 7 C 0.072166 8 C -0.086408 10 C 0.084531 11 C -0.065051 15 S 1.180476 16 O -0.630662 17 O -0.607183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0395 Y= 1.5335 Z= -2.2640 Tot= 2.7347 N-N= 3.412764331913D+02 E-N=-6.111397019186D+02 KE=-3.440082615970D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C8H8O2S1|HRC115|26-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.1364899939,1.800750695,-0.6431537 43|C,0.910012074,0.9631403743,-0.324751873|C,0.806084319,-0.4716190966 ,-0.5421507493|C,-0.3374164079,-1.0433182653,-1.0489541931|H,2.1160499 375,2.5458598609,0.5665480763|H,-0.8734690627,1.5715792081,-1.40690628 88|C,2.0715759453,1.4708552779,0.3899759363|C,1.899300121,-1.308825646 ,-0.057461869|H,-0.4498646676,-2.1160732158,-1.1160995287|C,2.97410370 37,-0.7763824936,0.5732574421|C,3.0654085934,0.6482623371,0.8060481482 |H,1.8156650909,-2.3814146328,-0.2275898434|H,3.7941165761,-1.40164994 95,0.9263859709|H,3.9435175903,1.0258354058,1.3245556513|S,-1.69735112 35,-0.3649090937,0.8085544944|O,-1.5290896771,1.0639519454,0.571211756 2|O,-1.2769193786,-1.1851441973,1.8939318688|H,-1.0319993743,-0.511832 6958,-1.6844185072|H,-0.1715061358,2.8280370219,-0.2978025389||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0050608|RMSD=7.719e-009|RMSF=1.267e- 003|Dipole=-0.1259532,0.4047188,-0.9889221|PG=C01 [X(C8H8O2S1)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:06:58 2018. 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1364899939,1.800750695,-0.643153743 C,0,0.910012074,0.9631403743,-0.324751873 C,0,0.806084319,-0.4716190966,-0.5421507493 C,0,-0.3374164079,-1.0433182653,-1.0489541931 H,0,2.1160499375,2.5458598609,0.5665480763 H,0,-0.8734690627,1.5715792081,-1.4069062888 C,0,2.0715759453,1.4708552779,0.3899759363 C,0,1.899300121,-1.308825646,-0.057461869 H,0,-0.4498646676,-2.1160732158,-1.1160995287 C,0,2.9741037037,-0.7763824936,0.5732574421 C,0,3.0654085934,0.6482623371,0.8060481482 H,0,1.8156650909,-2.3814146328,-0.2275898434 H,0,3.7941165761,-1.4016499495,0.9263859709 H,0,3.9435175903,1.0258354058,1.3245556513 S,0,-1.6973511235,-0.3649090937,0.8085544944 O,0,-1.5290896771,1.0639519454,0.5712117562 O,0,-1.2769193786,-1.1851441973,1.8939318688 H,0,-1.0319993743,-0.5118326958,-1.6844185072 H,0,-0.1715061358,2.8280370219,-0.2978025389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3777 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.9892 frozen, calculate D2E/DX2 analyt! ! R4 R(1,19) 1.0843 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4549 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4553 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3752 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.4 frozen, calculate D2E/DX2 analyt! ! R11 R(4,18) 1.0811 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3555 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3552 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4464 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.09 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4582 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3534 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 99.526 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 121.796 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 82.8805 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 113.707 calculate D2E/DX2 analytically ! ! A6 A(16,1,19) 97.6934 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7153 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.5092 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3246 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6301 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5474 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4403 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.4704 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 123.1252 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 112.6207 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.1339 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6163 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.2453 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.5439 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0905 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3653 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.7938 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.4709 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.7346 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.1338 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8497 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.0152 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.8778 calculate D2E/DX2 analytically ! ! A29 A(1,16,15) 122.8951 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.5185 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 161.3159 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.1891 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -110.9765 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 166.4812 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -5.6844 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -39.8667 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 82.8756 calculate D2E/DX2 analytically ! ! D9 D(19,1,16,15) -164.046 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -1.0418 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -173.9717 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 171.2915 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -1.6384 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -5.9822 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 174.7836 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.3319 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 2.4339 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -173.7189 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 26.5835 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -0.9908 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) -160.6883 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) 0.0365 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) -179.7685 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -172.9816 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 7.2134 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.5408 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.8767 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.2563 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.3262 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 0.904 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -179.4181 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) -179.2993 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) 0.3786 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.1593 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.439 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) -179.8489 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.2506 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,1) 100.5788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136490 1.800751 -0.643154 2 6 0 0.910012 0.963140 -0.324752 3 6 0 0.806084 -0.471619 -0.542151 4 6 0 -0.337416 -1.043318 -1.048954 5 1 0 2.116050 2.545860 0.566548 6 1 0 -0.873469 1.571579 -1.406906 7 6 0 2.071576 1.470855 0.389976 8 6 0 1.899300 -1.308826 -0.057462 9 1 0 -0.449865 -2.116073 -1.116100 10 6 0 2.974104 -0.776382 0.573257 11 6 0 3.065409 0.648262 0.806048 12 1 0 1.815665 -2.381415 -0.227590 13 1 0 3.794117 -1.401650 0.926386 14 1 0 3.943518 1.025835 1.324556 15 16 0 -1.697351 -0.364909 0.808554 16 8 0 -1.529090 1.063952 0.571212 17 8 0 -1.276919 -1.185144 1.893932 18 1 0 -1.031999 -0.511833 -1.684419 19 1 0 -0.171506 2.828037 -0.297803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377729 0.000000 3 C 2.462176 1.454853 0.000000 4 C 2.879891 2.471118 1.375239 0.000000 5 H 2.663175 2.180354 3.471369 4.638054 0.000000 6 H 1.085806 2.173030 2.782690 2.693171 3.712273 7 C 2.460029 1.455280 2.498707 3.767603 1.090317 8 C 3.762571 2.492381 1.459780 2.460986 3.910878 9 H 3.957700 3.457897 2.147337 1.080720 5.581115 10 C 4.218657 2.844791 2.457097 3.697160 3.431267 11 C 3.698725 2.454301 2.859427 4.228676 2.135303 12 H 4.634017 3.466366 2.183007 2.664752 4.999892 13 H 5.307400 3.933909 3.456862 4.593467 4.304442 14 H 4.595523 3.453448 3.945941 5.314258 2.494932 15 S 3.038721 3.137904 2.846574 2.400000 4.803454 16 O 1.989193 2.600410 3.008420 2.913007 3.934859 17 O 4.080803 3.784224 3.283675 3.092468 5.214842 18 H 2.689649 2.792069 2.164473 1.081082 4.932195 19 H 1.084348 2.155979 3.450090 3.947043 2.461633 6 7 8 9 10 6 H 0.000000 7 C 3.451409 0.000000 8 C 4.219713 2.820728 0.000000 9 H 3.723277 4.635945 2.700174 0.000000 10 C 4.923189 2.428626 1.355177 4.046265 0.000000 11 C 4.611338 1.355536 2.436319 4.867581 1.446424 12 H 4.924265 3.909842 1.089213 2.447954 2.135290 13 H 6.005889 3.392074 2.137031 4.763772 1.089991 14 H 5.564358 2.139076 3.396975 5.927073 2.179955 15 S 3.055656 4.213081 3.817966 2.885670 4.695441 16 O 2.144872 3.628114 4.216534 3.758232 4.864729 17 O 4.319471 4.530854 3.729826 3.257443 4.470175 18 H 2.107783 4.226860 3.445969 1.798737 4.606077 19 H 1.817017 2.710424 4.632455 5.019095 4.862658 11 12 13 14 15 11 C 0.000000 12 H 3.436453 0.000000 13 H 2.178907 2.491158 0.000000 14 H 1.087422 4.306537 2.464456 0.000000 15 S 4.869333 4.181049 5.589717 5.832652 0.000000 16 O 4.619238 4.867856 5.877233 5.524347 1.458179 17 O 4.837425 3.936495 5.167052 5.697858 1.423936 18 H 4.933254 3.704980 5.558729 6.014492 2.584414 19 H 4.055554 5.576035 5.925796 4.776337 3.707713 16 17 18 19 16 O 0.000000 17 O 2.621376 0.000000 18 H 2.796080 3.649373 0.000000 19 H 2.389606 4.704387 3.717241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221477 1.957814 -0.576135 2 6 0 0.724000 0.975977 -0.375619 3 6 0 0.517726 -0.370000 -0.887865 4 6 0 -0.627241 -0.715751 -1.566681 5 1 0 1.985956 2.225293 0.889537 6 1 0 -0.914265 1.957623 -1.412210 7 6 0 1.865633 1.216281 0.494306 8 6 0 1.496899 -1.389006 -0.522071 9 1 0 -0.823304 -1.737692 -1.858490 10 6 0 2.560834 -1.099469 0.265783 11 6 0 2.752543 0.234813 0.790263 12 1 0 1.337374 -2.393135 -0.912791 13 1 0 3.296331 -1.859099 0.530525 14 1 0 3.616736 0.414716 1.425316 15 16 0 -2.064255 -0.290809 0.307997 16 8 0 -1.759685 1.133466 0.378461 17 8 0 -1.798177 -1.347153 1.225021 18 1 0 -1.224290 -0.003707 -2.119188 19 1 0 -0.197054 2.894499 -0.030392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555297 0.8078952 0.6950378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2764331913 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_nsofr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.506081879195E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=3.00D-01 Max=4.89D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.55D-02 Max=8.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.04D-03 Max=8.95D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.52D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.50D-04 Max=3.78D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.29D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.57D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.56D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.52D-06 Max=2.71D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.64D-07 Max=5.08D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.35D-07 Max=8.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.50D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.39D-09 Max=4.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.71 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 -- -1.16881 -1.09744 -1.08385 -1.01309 -0.98652 Alpha occ. eigenvalues -- -0.90028 -0.84444 -0.77149 -0.75086 -0.71328 Alpha occ. eigenvalues -- -0.63102 -0.60876 -0.58861 -0.56890 -0.54622 Alpha occ. eigenvalues -- -0.53569 -0.52442 -0.51706 -0.50981 -0.49441 Alpha occ. eigenvalues -- -0.47783 -0.45371 -0.44450 -0.43183 -0.42737 Alpha occ. eigenvalues -- -0.39659 -0.37407 -0.34306 -0.30732 Alpha virt. eigenvalues -- -0.03009 -0.01440 0.01924 0.03304 0.04603 Alpha virt. eigenvalues -- 0.09471 0.10269 0.14459 0.14624 0.16337 Alpha virt. eigenvalues -- 0.17276 0.18411 0.18862 0.19561 0.20803 Alpha virt. eigenvalues -- 0.21004 0.21167 0.21605 0.21723 0.22565 Alpha virt. eigenvalues -- 0.22821 0.22965 0.23706 0.27850 0.28830 Alpha virt. eigenvalues -- 0.29381 0.30011 0.33002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.539663 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859180 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.068654 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.247038 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.056497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.218081 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839370 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.858972 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846970 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819524 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630662 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607183 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830138 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854490 Mulliken charges: 1 1 C -0.064891 2 C -0.176553 3 C 0.199852 4 C -0.539663 5 H 0.140820 6 H 0.146144 7 C -0.068654 8 C -0.247038 9 H 0.171869 10 C -0.056497 11 C -0.218081 12 H 0.160630 13 H 0.141028 14 H 0.153030 15 S 1.180476 16 O -0.630662 17 O -0.607183 18 H 0.169862 19 H 0.145510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226763 2 C -0.176553 3 C 0.199852 4 C -0.197931 7 C 0.072166 8 C -0.086408 10 C 0.084531 11 C -0.065051 15 S 1.180476 16 O -0.630662 17 O -0.607183 APT charges: 1 1 C 0.136378 2 C -0.453872 3 C 0.436603 4 C -0.822690 5 H 0.156836 6 H 0.123925 7 C 0.034810 8 C -0.380246 9 H 0.219482 10 C 0.101975 11 C -0.417631 12 H 0.181018 13 H 0.169983 14 H 0.194889 15 S 1.113168 16 O -0.567331 17 O -0.589038 18 H 0.182828 19 H 0.178871 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.439175 2 C -0.453872 3 C 0.436603 4 C -0.420381 7 C 0.191646 8 C -0.199228 10 C 0.271958 11 C -0.222742 15 S 1.113168 16 O -0.567331 17 O -0.589038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0395 Y= 1.5335 Z= -2.2640 Tot= 2.7347 N-N= 3.412764331913D+02 E-N=-6.111397019247D+02 KE=-3.440082615972D+01 Exact polarizability: 131.890 -1.853 123.586 16.198 3.333 64.653 Approx polarizability: 101.143 -4.220 122.523 17.712 -2.131 54.742 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 --- -431.9306 -0.1323 -0.0441 -0.0097 5.0829 19.0449 Low frequencies --- 24.3806 66.2672 85.1667 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 52.4497065 14.5019678 45.1225727 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 -- -431.9305 66.1302 85.0760 Red. masses -- 8.1789 7.7812 5.1170 Frc consts -- 0.8990 0.0200 0.0218 IR Inten -- 31.8159 1.7577 0.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.18 -0.25 0.02 -0.02 0.06 0.00 -0.06 0.02 2 6 0.01 0.08 -0.05 0.06 0.01 0.02 -0.01 -0.06 0.08 3 6 -0.01 -0.02 -0.07 0.03 -0.02 0.10 0.06 -0.04 0.00 4 6 0.24 -0.02 -0.27 0.03 -0.04 0.11 0.05 -0.08 0.03 5 1 0.03 0.00 0.04 0.21 0.12 -0.24 -0.20 -0.12 0.33 6 1 -0.10 -0.05 0.15 -0.03 -0.05 0.11 0.09 -0.04 -0.05 7 6 0.04 0.00 0.03 0.16 0.08 -0.14 -0.07 -0.08 0.16 8 6 0.02 -0.03 0.02 0.04 0.00 0.13 0.20 0.02 -0.18 9 1 0.17 -0.01 -0.26 0.02 -0.06 0.16 0.09 -0.08 0.02 10 6 -0.01 -0.03 0.00 0.13 0.07 -0.02 0.20 0.04 -0.19 11 6 0.00 0.01 0.02 0.21 0.12 -0.18 0.04 -0.02 0.02 12 1 0.01 -0.03 0.01 -0.02 -0.04 0.26 0.31 0.06 -0.33 13 1 0.01 -0.01 0.02 0.15 0.08 -0.02 0.32 0.10 -0.36 14 1 0.00 -0.03 0.03 0.30 0.18 -0.32 0.00 -0.02 0.07 15 16 -0.09 0.00 0.13 -0.10 0.02 -0.03 -0.07 0.02 0.01 16 8 -0.31 -0.13 0.17 0.08 -0.03 0.14 -0.08 0.03 -0.12 17 8 -0.03 -0.04 0.02 -0.44 -0.16 -0.14 -0.17 0.14 0.17 18 1 -0.07 0.01 0.09 0.07 -0.06 0.04 -0.01 -0.10 0.09 19 1 0.36 0.22 -0.34 0.05 -0.01 0.04 -0.04 -0.07 0.04 4 5 6 A A A Frequencies -- 124.8905 175.8571 214.5555 Red. masses -- 6.8601 8.6627 4.7093 Frc consts -- 0.0630 0.1578 0.1277 IR Inten -- 3.8946 1.8169 33.6292 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.17 0.03 0.10 0.08 0.19 0.14 -0.18 2 6 0.02 0.01 0.15 0.08 0.11 -0.06 0.08 0.08 -0.04 3 6 -0.04 0.02 0.14 0.03 0.14 -0.10 -0.05 0.05 0.08 4 6 -0.02 0.08 0.08 0.02 0.17 -0.10 -0.21 0.02 0.33 5 1 0.23 -0.01 -0.05 0.24 0.07 -0.18 0.03 -0.01 0.11 6 1 0.06 0.09 0.17 0.03 0.19 0.08 0.11 0.04 -0.11 7 6 0.15 -0.01 -0.01 0.12 0.05 -0.09 0.03 0.01 0.05 8 6 -0.09 -0.03 0.15 -0.07 0.07 -0.05 0.00 0.06 -0.07 9 1 -0.04 0.09 0.03 0.04 0.19 -0.21 -0.25 -0.02 0.45 10 6 0.05 -0.04 -0.04 -0.14 -0.04 0.08 0.01 0.02 -0.07 11 6 0.20 -0.01 -0.17 -0.02 -0.04 0.02 -0.04 -0.04 0.09 12 1 -0.23 -0.06 0.28 -0.12 0.08 -0.08 0.03 0.10 -0.17 13 1 0.04 -0.07 -0.09 -0.27 -0.13 0.20 0.06 0.02 -0.19 14 1 0.34 0.00 -0.36 -0.02 -0.10 0.03 -0.12 -0.12 0.22 15 16 -0.10 -0.07 -0.11 0.10 -0.18 -0.03 0.00 -0.06 -0.02 16 8 -0.29 -0.02 -0.18 0.07 -0.16 -0.16 0.00 -0.05 -0.07 17 8 0.21 0.12 0.04 -0.29 0.07 0.38 -0.01 -0.10 -0.05 18 1 0.07 0.12 0.03 0.00 0.21 -0.03 -0.17 -0.02 0.22 19 1 0.05 0.00 0.23 0.00 0.03 0.21 0.21 0.18 -0.26 7 8 9 A A A Frequencies -- 247.7125 290.5969 307.1658 Red. masses -- 4.0686 12.6029 8.8757 Frc consts -- 0.1471 0.6270 0.4934 IR Inten -- 2.4657 91.4195 30.8648 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.11 -0.07 -0.05 0.03 -0.03 0.07 0.13 2 6 -0.09 -0.01 0.10 0.03 0.01 0.06 -0.08 0.00 -0.01 3 6 -0.10 -0.02 0.10 0.05 0.05 -0.02 0.00 -0.01 0.00 4 6 0.00 0.04 -0.09 0.06 0.11 -0.05 0.00 -0.19 0.10 5 1 -0.28 -0.10 0.38 0.14 0.02 -0.07 0.11 0.01 -0.20 6 1 0.08 0.00 -0.15 0.21 0.02 -0.22 -0.14 0.18 0.24 7 6 -0.14 -0.04 0.17 0.06 0.00 -0.01 0.01 -0.02 -0.10 8 6 -0.15 -0.04 0.16 0.01 0.02 -0.01 0.04 -0.01 -0.07 9 1 0.02 0.06 -0.18 0.03 0.16 -0.15 0.05 -0.27 0.30 10 6 0.04 0.04 -0.13 -0.03 -0.04 0.06 -0.03 -0.06 0.03 11 6 0.03 0.04 -0.11 0.05 -0.02 -0.02 -0.05 -0.04 -0.01 12 1 -0.28 -0.10 0.34 -0.01 0.03 -0.03 0.09 0.02 -0.18 13 1 0.14 0.09 -0.29 -0.11 -0.08 0.14 -0.05 -0.06 0.08 14 1 0.12 0.06 -0.24 0.11 -0.02 -0.10 -0.05 -0.02 -0.01 15 16 0.14 -0.01 0.00 -0.01 0.08 0.36 0.33 0.05 -0.04 16 8 0.07 0.00 -0.05 -0.07 0.09 -0.55 -0.40 0.17 0.04 17 8 -0.07 -0.03 0.02 -0.05 -0.33 -0.17 -0.15 -0.05 -0.05 18 1 0.05 0.08 -0.09 -0.05 0.18 0.17 -0.07 -0.35 -0.03 19 1 0.05 0.11 -0.22 -0.21 -0.09 0.10 0.08 0.02 0.21 10 11 12 A A A Frequencies -- 353.6881 421.8211 439.0887 Red. masses -- 2.8038 2.6806 2.5338 Frc consts -- 0.2067 0.2810 0.2878 IR Inten -- 18.4369 4.3425 6.1725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.17 -0.16 -0.12 0.01 -0.09 0.09 0.01 -0.03 2 6 0.04 -0.01 0.04 -0.01 0.14 0.09 -0.06 -0.09 0.10 3 6 0.06 -0.01 0.04 0.04 0.16 0.03 -0.01 -0.04 -0.06 4 6 -0.02 0.23 0.04 0.12 -0.11 0.05 -0.08 0.01 0.03 5 1 0.08 0.02 -0.04 0.12 -0.05 0.16 -0.12 0.00 0.07 6 1 -0.06 -0.47 -0.20 -0.03 -0.24 -0.17 0.12 0.05 -0.04 7 6 0.05 0.01 0.00 0.04 -0.01 0.08 -0.07 -0.01 0.08 8 6 0.04 -0.03 -0.02 -0.04 0.06 -0.05 0.08 0.02 -0.12 9 1 -0.17 0.32 -0.15 0.36 -0.21 0.21 -0.10 0.04 -0.07 10 6 0.02 -0.03 0.02 -0.06 -0.10 0.01 -0.10 0.01 0.15 11 6 0.02 -0.02 0.01 0.04 -0.08 -0.08 0.09 0.08 -0.11 12 1 0.05 -0.01 -0.06 -0.14 0.10 -0.12 0.21 0.04 -0.21 13 1 0.02 -0.03 0.03 -0.18 -0.18 0.09 -0.31 -0.08 0.48 14 1 0.02 -0.03 0.02 0.14 -0.11 -0.21 0.31 0.19 -0.44 15 16 0.04 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 16 8 -0.11 0.03 0.08 0.03 -0.01 0.02 0.02 -0.01 0.01 17 8 -0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.11 0.42 0.12 -0.05 -0.35 -0.07 -0.12 0.07 0.13 19 1 -0.25 -0.04 -0.38 -0.32 0.10 -0.25 0.14 0.02 -0.04 13 14 15 A A A Frequencies -- 451.3718 495.0422 559.3110 Red. masses -- 2.9124 4.8922 6.7438 Frc consts -- 0.3496 0.7064 1.2430 IR Inten -- 9.7900 1.4578 1.8166 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.06 0.22 -0.02 0.11 -0.11 0.08 2 6 -0.11 -0.05 0.20 -0.17 0.08 -0.04 0.15 -0.03 0.07 3 6 -0.15 -0.05 0.20 0.13 -0.04 0.15 0.15 -0.06 0.05 4 6 0.02 -0.04 -0.08 0.13 0.11 0.12 0.13 -0.02 0.10 5 1 0.35 0.17 -0.46 -0.04 -0.05 -0.09 0.00 0.31 0.12 6 1 0.00 -0.10 0.00 -0.14 0.39 0.06 0.13 -0.12 0.07 7 6 0.10 0.06 -0.10 -0.16 -0.03 -0.11 0.01 0.34 0.11 8 6 0.02 0.02 -0.08 0.14 -0.15 0.01 -0.10 -0.31 -0.14 9 1 0.15 -0.01 -0.27 0.00 0.20 -0.06 0.11 -0.03 0.14 10 6 -0.03 0.01 -0.01 0.10 -0.17 0.05 -0.23 0.07 -0.15 11 6 -0.05 -0.01 0.07 -0.16 -0.05 -0.14 -0.23 0.10 -0.11 12 1 0.23 0.12 -0.40 0.10 -0.09 -0.12 -0.13 -0.31 -0.07 13 1 0.08 0.06 -0.18 0.17 -0.06 0.16 -0.10 0.23 -0.01 14 1 -0.03 -0.04 0.06 -0.15 0.11 -0.18 -0.16 -0.15 -0.11 15 16 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 16 8 0.06 -0.01 -0.03 0.05 -0.02 -0.01 0.00 -0.01 -0.01 17 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 18 1 -0.01 -0.01 -0.01 0.25 0.31 0.22 0.13 -0.02 0.10 19 1 0.10 0.14 -0.23 0.12 0.17 0.07 0.05 -0.12 0.11 16 17 18 A A A Frequencies -- 706.7595 720.2201 754.0890 Red. masses -- 1.6797 1.4957 1.0984 Frc consts -- 0.4943 0.4571 0.3680 IR Inten -- 0.5288 26.7270 10.6932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 0.03 -0.03 0.02 0.01 -0.05 2 6 0.08 0.04 -0.12 -0.08 -0.04 0.11 0.02 0.01 -0.02 3 6 -0.08 -0.03 0.14 0.07 0.02 -0.11 -0.01 0.00 0.02 4 6 0.02 0.02 -0.06 0.00 0.04 -0.02 0.00 -0.01 0.01 5 1 -0.10 -0.04 0.16 0.19 0.09 -0.31 0.09 0.04 -0.14 6 1 -0.02 0.04 0.02 0.20 0.07 -0.17 0.40 0.23 -0.36 7 6 -0.02 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 8 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.02 9 1 -0.24 -0.04 0.34 -0.33 -0.07 0.56 0.14 0.02 -0.22 10 6 -0.04 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.01 0.01 11 6 0.02 0.01 -0.03 -0.03 -0.01 0.03 -0.01 -0.01 0.01 12 1 0.26 0.13 -0.43 -0.03 -0.02 0.06 0.06 0.03 -0.10 13 1 0.03 0.02 -0.07 0.10 0.04 -0.13 0.09 0.03 -0.13 14 1 0.11 0.04 -0.16 0.06 0.04 -0.10 0.09 0.04 -0.14 15 16 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 17 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.41 0.01 -0.48 0.28 -0.05 -0.41 -0.14 0.01 0.18 19 1 -0.04 -0.08 0.11 -0.10 -0.03 0.07 -0.40 -0.27 0.45 19 20 21 A A A Frequencies -- 811.9781 822.8148 844.0230 Red. masses -- 1.3044 5.7629 2.9373 Frc consts -- 0.5067 2.2988 1.2328 IR Inten -- 23.6490 4.1277 77.9117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.11 -0.10 0.06 0.06 -0.07 0.00 2 6 0.02 0.02 -0.04 0.10 -0.02 0.06 0.04 -0.10 -0.02 3 6 0.03 0.01 -0.06 -0.11 0.04 -0.05 0.05 0.08 0.02 4 6 0.00 0.00 0.02 -0.14 0.00 -0.09 0.04 0.04 0.03 5 1 0.16 0.07 -0.23 0.07 0.15 0.17 -0.04 0.01 -0.16 6 1 -0.25 -0.11 0.21 0.13 -0.30 0.03 0.12 0.13 -0.04 7 6 -0.03 -0.02 0.05 -0.02 0.23 0.05 -0.07 -0.03 -0.04 8 6 -0.03 -0.02 0.05 0.09 0.17 0.11 -0.04 0.10 0.01 9 1 0.02 0.01 -0.02 -0.10 -0.06 0.03 0.50 0.00 -0.17 10 6 -0.02 -0.01 0.04 0.23 -0.25 0.08 -0.01 0.00 0.01 11 6 -0.03 -0.01 0.05 -0.26 -0.06 -0.20 -0.07 -0.02 -0.02 12 1 0.14 0.06 -0.21 -0.03 0.22 0.00 -0.09 0.12 -0.03 13 1 0.28 0.12 -0.41 0.25 -0.15 0.17 0.04 0.00 -0.16 14 1 0.32 0.14 -0.47 -0.30 0.04 -0.13 0.04 0.12 -0.20 15 16 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.06 -0.02 16 8 0.01 -0.04 -0.02 0.00 -0.04 -0.01 -0.01 0.22 0.03 17 8 0.00 0.03 -0.02 0.00 0.02 -0.02 0.02 -0.12 0.09 18 1 -0.17 -0.01 0.19 -0.28 -0.15 -0.12 0.09 -0.13 -0.19 19 1 0.13 0.06 -0.13 -0.05 -0.07 -0.01 0.57 0.04 -0.19 22 23 24 A A A Frequencies -- 881.3216 896.2112 948.4632 Red. masses -- 4.2657 1.5085 1.5091 Frc consts -- 1.9521 0.7139 0.7998 IR Inten -- 28.6571 3.4528 3.9111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.01 -0.01 -0.02 -0.01 -0.06 -0.04 -0.09 2 6 0.02 0.13 -0.01 0.03 0.02 -0.06 -0.02 -0.01 0.00 3 6 -0.03 -0.09 -0.09 -0.04 -0.02 0.07 -0.02 0.02 0.01 4 6 -0.14 -0.10 -0.10 0.00 -0.02 0.00 -0.04 0.09 -0.03 5 1 0.23 0.08 0.16 0.28 0.12 -0.37 0.17 0.10 -0.13 6 1 0.02 0.01 -0.10 -0.09 0.04 0.06 -0.26 0.46 0.12 7 6 0.11 0.12 0.12 -0.04 -0.01 0.08 0.02 0.04 0.08 8 6 0.08 -0.18 -0.01 0.06 0.05 -0.09 0.01 -0.08 0.02 9 1 -0.28 0.00 -0.34 -0.06 0.02 -0.06 0.28 -0.06 0.18 10 6 0.05 -0.04 0.04 0.04 0.01 -0.06 0.04 -0.02 -0.02 11 6 0.03 -0.01 0.05 -0.04 -0.02 0.06 0.05 0.02 0.00 12 1 0.16 -0.22 0.09 -0.35 -0.12 0.50 0.10 -0.03 -0.11 13 1 0.21 0.10 0.01 -0.20 -0.10 0.28 -0.03 -0.02 0.18 14 1 0.21 -0.10 -0.15 0.21 0.07 -0.32 -0.04 -0.11 0.16 15 16 -0.04 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.02 0.20 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 17 8 0.02 -0.11 0.08 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.01 0.04 -0.11 0.15 0.07 -0.07 -0.33 -0.29 -0.14 19 1 -0.17 0.32 -0.28 0.04 -0.04 0.05 0.33 -0.18 0.21 25 26 27 A A A Frequencies -- 959.7921 962.1444 984.6597 Red. masses -- 1.5396 1.5318 1.6785 Frc consts -- 0.8356 0.8355 0.9588 IR Inten -- 2.8535 2.8604 2.1870 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.04 -0.04 -0.08 -0.01 0.00 -0.01 2 6 0.01 0.00 0.00 -0.04 -0.02 0.03 -0.02 -0.01 0.02 3 6 -0.03 0.01 0.04 0.01 0.00 -0.01 0.01 0.00 -0.02 4 6 -0.04 0.10 -0.02 0.01 -0.05 0.01 0.02 -0.01 0.00 5 1 -0.28 -0.12 0.28 -0.20 -0.08 0.44 -0.16 -0.07 0.25 6 1 0.13 -0.15 -0.07 -0.16 0.40 0.06 -0.01 0.05 0.00 7 6 0.02 -0.02 -0.10 0.09 0.08 -0.04 0.05 0.03 -0.06 8 6 0.06 -0.07 -0.06 0.02 0.06 -0.04 -0.06 -0.01 0.09 9 1 0.36 -0.07 0.20 -0.17 0.04 -0.10 -0.09 0.00 0.03 10 6 0.00 0.00 0.03 -0.04 -0.04 0.05 0.08 0.04 -0.13 11 6 -0.03 0.00 0.07 -0.02 -0.02 0.04 -0.07 -0.03 0.10 12 1 -0.10 -0.16 0.26 -0.20 -0.01 0.21 0.21 0.11 -0.33 13 1 0.15 0.12 -0.03 0.15 0.01 -0.34 -0.36 -0.17 0.50 14 1 0.18 0.18 -0.27 0.15 -0.07 -0.18 0.27 0.10 -0.40 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 -0.30 -0.33 -0.23 0.20 0.15 0.04 -0.02 0.05 0.11 19 1 -0.15 0.06 -0.06 0.27 -0.17 0.20 0.04 -0.01 0.01 28 29 30 A A A Frequencies -- 1023.0584 1067.8803 1108.1335 Red. masses -- 1.3524 1.3171 1.7819 Frc consts -- 0.8340 0.8849 1.2892 IR Inten -- 120.7636 5.7079 5.5295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.08 -0.02 0.07 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.04 0.02 0.03 0.02 3 6 -0.03 -0.01 0.05 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.09 0.01 -0.09 0.00 -0.01 -0.01 0.00 0.02 -0.01 5 1 -0.02 -0.01 0.00 0.03 0.02 -0.01 0.47 -0.23 0.27 6 1 0.01 0.01 -0.01 0.53 0.31 -0.44 -0.03 0.04 0.01 7 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.06 -0.01 8 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.03 0.05 0.03 9 1 -0.40 -0.06 0.52 -0.06 0.00 0.03 0.05 -0.01 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.16 0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 -0.12 -0.09 12 1 -0.09 -0.01 0.09 0.00 0.00 -0.01 0.51 -0.13 0.31 13 1 0.01 0.00 -0.05 0.00 0.00 0.00 0.05 0.27 0.11 14 1 -0.01 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.32 -0.11 15 16 0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 16 8 0.02 0.06 0.00 -0.03 -0.05 0.02 0.00 0.00 0.00 17 8 0.01 -0.03 0.03 -0.01 0.06 -0.04 0.00 0.01 0.00 18 1 -0.46 0.04 0.55 -0.03 0.01 0.05 -0.05 -0.03 -0.01 19 1 0.02 -0.02 0.01 0.42 0.24 -0.40 0.05 -0.02 0.03 31 32 33 A A A Frequencies -- 1168.1140 1182.7680 1194.6023 Red. masses -- 1.3585 10.4839 1.0590 Frc consts -- 1.0922 8.6412 0.8904 IR Inten -- 7.0203 206.6180 1.8864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.05 -0.08 0.05 0.01 0.00 0.01 2 6 0.04 0.05 0.05 0.00 0.04 -0.01 -0.02 -0.03 -0.02 3 6 -0.02 0.08 0.00 -0.01 0.03 -0.01 -0.01 0.04 0.00 4 6 -0.01 -0.05 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.00 5 1 0.27 -0.15 0.14 0.20 -0.10 0.11 -0.25 0.07 -0.15 6 1 -0.03 0.04 0.02 0.31 0.20 -0.24 0.01 -0.04 0.00 7 6 0.00 -0.07 -0.03 0.01 -0.04 -0.01 0.01 -0.01 0.00 8 6 -0.01 -0.06 -0.02 0.00 -0.01 0.00 0.02 0.00 0.01 9 1 -0.17 0.02 -0.09 -0.02 0.03 -0.13 -0.02 0.01 -0.01 10 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.28 0.05 -0.17 -0.10 0.04 -0.09 -0.23 0.10 -0.12 13 1 0.29 0.40 0.31 0.14 0.20 0.14 0.31 0.43 0.33 14 1 -0.16 0.53 0.06 -0.05 0.19 0.02 0.18 -0.62 -0.07 15 16 0.00 -0.02 0.01 -0.01 0.33 -0.16 0.00 0.00 0.00 16 8 0.00 0.02 0.00 -0.05 -0.27 -0.02 0.00 0.00 0.00 17 8 -0.01 0.02 -0.02 0.09 -0.38 0.33 0.00 0.00 0.00 18 1 0.04 0.05 0.02 0.02 0.03 0.02 0.02 0.03 0.02 19 1 0.15 -0.09 0.08 0.24 0.05 -0.18 -0.03 0.00 0.00 34 35 36 A A A Frequencies -- 1273.8410 1310.0805 1320.6792 Red. masses -- 1.3165 1.1633 1.1884 Frc consts -- 1.2587 1.1764 1.2212 IR Inten -- 1.4053 20.0916 29.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.02 0.00 2 6 -0.05 -0.06 -0.06 -0.02 -0.05 -0.03 0.05 -0.02 0.02 3 6 0.04 -0.10 0.01 -0.04 -0.03 -0.03 0.04 -0.05 0.01 4 6 0.00 0.03 0.00 -0.02 0.00 -0.01 0.02 0.01 0.01 5 1 0.54 -0.16 0.32 0.07 0.00 0.05 -0.21 0.06 -0.12 6 1 0.01 -0.08 -0.01 -0.05 0.20 0.04 -0.16 0.56 0.15 7 6 -0.01 0.03 0.01 0.04 0.02 0.03 0.03 -0.01 0.01 8 6 0.01 0.03 0.01 -0.03 0.03 -0.01 -0.01 0.04 0.00 9 1 0.06 0.00 0.02 0.51 -0.21 0.34 -0.19 0.09 -0.14 10 6 0.01 0.03 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.00 11 6 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.05 -0.02 12 1 -0.58 0.24 -0.31 0.06 -0.01 0.04 -0.10 0.06 -0.05 13 1 -0.06 -0.05 -0.05 0.13 0.16 0.13 0.03 0.08 0.04 14 1 0.04 -0.10 0.00 -0.05 0.19 0.03 -0.07 0.16 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.26 0.44 0.24 -0.15 -0.24 -0.12 19 1 -0.10 0.04 -0.03 -0.23 0.10 -0.16 -0.45 0.19 -0.33 37 38 39 A A A Frequencies -- 1361.9408 1382.4287 1452.1905 Red. masses -- 1.9686 1.9681 6.4746 Frc consts -- 2.1515 2.2160 8.0447 IR Inten -- 5.7503 15.4063 13.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 -0.06 0.06 -0.03 0.04 -0.01 0.03 2 6 0.06 0.05 0.07 0.08 0.06 0.06 -0.22 -0.23 -0.22 3 6 -0.05 0.11 -0.01 0.05 -0.08 0.00 -0.13 0.33 0.01 4 6 -0.05 -0.04 -0.03 -0.08 -0.01 -0.06 0.06 -0.02 0.04 5 1 0.15 -0.11 0.07 -0.45 0.14 -0.26 -0.04 0.05 -0.02 6 1 -0.08 0.40 0.12 0.00 -0.17 -0.06 0.04 -0.11 -0.02 7 6 -0.09 -0.05 -0.08 0.04 -0.02 0.02 0.22 0.03 0.16 8 6 0.08 -0.10 0.03 0.05 -0.02 0.03 0.18 -0.16 0.08 9 1 0.12 -0.10 0.09 0.25 -0.15 0.17 -0.21 0.11 -0.10 10 6 0.04 0.06 0.04 0.01 0.14 0.05 -0.02 0.18 0.04 11 6 -0.03 0.08 0.00 -0.03 -0.12 -0.06 -0.06 -0.16 -0.09 12 1 -0.16 0.01 -0.10 -0.43 0.17 -0.23 -0.08 0.00 -0.05 13 1 -0.24 -0.33 -0.25 -0.13 -0.08 -0.11 -0.26 -0.20 -0.23 14 1 0.11 -0.43 -0.05 -0.09 0.13 -0.02 -0.18 0.40 0.00 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.25 0.11 0.04 0.19 0.10 0.05 0.03 0.01 19 1 -0.23 0.06 -0.21 0.25 -0.06 0.18 -0.20 0.03 -0.11 40 41 42 A A A Frequencies -- 1554.6502 1635.6289 1648.9719 Red. masses -- 7.9562 9.6176 9.8854 Frc consts -- 11.3297 15.1595 15.8369 IR Inten -- 116.9321 97.8320 18.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.27 0.07 0.24 -0.25 0.07 0.06 -0.06 0.02 2 6 -0.25 0.42 -0.02 -0.35 0.24 -0.13 -0.04 0.06 0.00 3 6 -0.23 -0.24 -0.19 0.42 0.08 0.26 -0.23 -0.03 -0.13 4 6 0.14 0.10 0.16 -0.30 -0.09 -0.21 0.19 0.04 0.12 5 1 -0.24 0.05 -0.13 -0.06 0.09 0.00 -0.01 0.17 0.05 6 1 0.25 0.10 -0.01 0.16 0.04 0.11 0.04 0.00 0.03 7 6 0.14 -0.09 0.06 -0.06 0.12 -0.01 -0.25 0.27 -0.08 8 6 0.14 0.02 0.09 -0.07 0.02 -0.04 -0.29 -0.11 -0.22 9 1 0.15 0.09 0.00 0.01 -0.18 0.00 -0.01 0.11 -0.01 10 6 -0.08 -0.02 -0.06 -0.01 0.03 0.00 0.31 0.20 0.27 11 6 -0.05 0.05 -0.02 0.12 -0.17 0.03 0.20 -0.37 0.03 12 1 -0.23 0.12 -0.09 0.12 -0.05 0.05 -0.08 -0.15 -0.09 13 1 -0.07 0.00 -0.04 0.06 0.10 0.07 0.17 -0.05 0.10 14 1 -0.07 0.10 -0.01 0.06 0.08 0.07 0.16 -0.12 0.08 15 16 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.04 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.13 -0.12 -0.16 -0.15 0.15 -0.01 0.10 -0.08 0.03 19 1 0.10 -0.16 -0.06 -0.08 -0.12 -0.12 0.01 -0.03 -0.02 43 44 45 A A A Frequencies -- 1730.8047 2706.3200 2722.1760 Red. masses -- 9.6230 1.0961 1.0954 Frc consts -- 16.9846 4.7300 4.7827 IR Inten -- 44.1698 38.6162 48.7381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.04 -0.04 -0.07 0.00 0.00 0.00 2 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.08 0.02 5 1 0.09 0.12 0.10 0.00 -0.04 -0.02 0.00 -0.01 0.00 6 1 -0.01 0.00 0.02 0.52 -0.04 0.61 0.00 0.00 0.00 7 6 -0.33 0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 0.03 0.25 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.14 0.55 0.18 10 6 -0.34 -0.10 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 -0.30 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.18 0.03 0.00 0.00 0.00 -0.01 -0.07 -0.03 13 1 0.00 0.26 0.08 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 0.06 0.23 0.11 0.01 0.00 0.01 0.01 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.46 0.48 -0.42 19 1 0.01 0.02 0.01 -0.02 0.52 0.27 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.9514 2747.9113 2757.1970 Red. masses -- 1.0702 1.0697 1.0682 Frc consts -- 4.7512 4.7592 4.7845 IR Inten -- 57.2055 46.6015 30.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.01 0.00 0.01 5 1 0.07 0.60 0.23 0.07 0.62 0.24 0.01 0.09 0.03 6 1 0.03 0.00 0.03 0.05 0.00 0.06 0.17 0.00 0.21 7 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 -0.01 0.00 8 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.02 9 1 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.08 -0.02 10 6 -0.03 0.03 -0.01 0.03 -0.03 0.01 0.01 -0.02 0.00 11 6 0.02 0.00 0.02 0.01 -0.01 0.00 -0.03 -0.01 -0.02 12 1 0.06 0.35 0.14 -0.05 -0.32 -0.13 0.10 0.63 0.25 13 1 0.37 -0.37 0.13 -0.43 0.44 -0.16 -0.20 0.20 -0.07 14 1 -0.29 -0.06 -0.21 -0.08 -0.02 -0.06 0.38 0.08 0.28 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.06 0.07 -0.06 19 1 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.30 -0.18 49 50 51 A A A Frequencies -- 2758.1242 2766.4113 2780.0278 Red. masses -- 1.0579 1.0773 1.0522 Frc consts -- 4.7416 4.8574 4.7913 IR Inten -- 240.9153 182.0528 154.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 -0.04 5 1 -0.01 -0.05 -0.02 0.03 0.29 0.11 -0.01 -0.05 -0.02 6 1 0.33 0.00 0.40 -0.06 0.00 -0.08 0.04 0.00 0.06 7 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 8 6 0.00 0.03 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 9 1 -0.01 -0.04 -0.01 0.02 0.12 0.03 0.15 0.73 0.21 10 6 -0.01 0.02 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 12 1 -0.06 -0.36 -0.14 -0.04 -0.27 -0.11 0.02 0.12 0.05 13 1 0.19 -0.19 0.07 0.24 -0.25 0.09 -0.06 0.06 -0.02 14 1 -0.04 -0.01 -0.03 0.62 0.13 0.46 -0.06 -0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.00 0.06 -0.08 0.06 0.32 -0.39 0.30 19 1 -0.01 -0.60 -0.35 0.00 0.12 0.07 0.00 -0.09 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1090.129152233.880272596.60889 X 0.99946 -0.01470 0.02946 Y 0.01355 0.99915 0.03895 Z -0.03001 -0.03853 0.99881 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07945 0.03877 0.03336 Rotational constants (GHZ): 1.65553 0.80790 0.69504 1 imaginary frequencies ignored. Zero-point vibrational energy 346460.5 (Joules/Mol) 82.80605 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.15 122.41 179.69 253.02 308.70 (Kelvin) 356.40 418.10 441.94 508.88 606.91 631.75 649.42 712.25 804.72 1016.87 1036.23 1084.96 1168.25 1183.85 1214.36 1268.02 1289.45 1364.63 1380.92 1384.31 1416.70 1471.95 1536.44 1594.35 1680.65 1701.74 1718.76 1832.77 1884.91 1900.16 1959.53 1989.00 2089.38 2236.79 2353.30 2372.50 2490.24 3893.79 3916.60 3949.37 3953.63 3966.99 3968.32 3980.24 3999.83 Zero-point correction= 0.131960 (Hartree/Particle) Thermal correction to Energy= 0.142121 Thermal correction to Enthalpy= 0.143065 Thermal correction to Gibbs Free Energy= 0.096025 Sum of electronic and zero-point Energies= 0.126899 Sum of electronic and thermal Energies= 0.137060 Sum of electronic and thermal Enthalpies= 0.138005 Sum of electronic and thermal Free Energies= 0.090964 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.182 38.151 99.004 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.226 Vibrational 87.405 32.189 27.513 Vibration 1 0.598 1.970 4.265 Vibration 2 0.601 1.960 3.770 Vibration 3 0.610 1.928 3.023 Vibration 4 0.628 1.872 2.372 Vibration 5 0.644 1.819 2.005 Vibration 6 0.661 1.767 1.747 Vibration 7 0.687 1.691 1.470 Vibration 8 0.697 1.660 1.378 Vibration 9 0.730 1.568 1.150 Vibration 10 0.784 1.423 0.886 Vibration 11 0.799 1.385 0.829 Vibration 12 0.810 1.358 0.792 Vibration 13 0.851 1.261 0.671 Vibration 14 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.678472D-44 -44.168468 -101.701656 Total V=0 0.337844D+17 16.528717 38.058776 Vib (Bot) 0.880439D-58 -58.055301 -133.677270 Vib (Bot) 1 0.312033D+01 0.494201 1.137939 Vib (Bot) 2 0.241874D+01 0.383589 0.883246 Vib (Bot) 3 0.163440D+01 0.213359 0.491278 Vib (Bot) 4 0.114374D+01 0.058327 0.134304 Vib (Bot) 5 0.924005D+00 -0.034326 -0.079038 Vib (Bot) 6 0.788747D+00 -0.103062 -0.237310 Vib (Bot) 7 0.657857D+00 -0.181869 -0.418768 Vib (Bot) 8 0.616614D+00 -0.209986 -0.483511 Vib (Bot) 9 0.520392D+00 -0.283669 -0.653173 Vib (Bot) 10 0.415685D+00 -0.381236 -0.877827 Vib (Bot) 11 0.393990D+00 -0.404515 -0.931430 Vib (Bot) 12 0.379501D+00 -0.420787 -0.968897 Vib (Bot) 13 0.333456D+00 -0.476961 -1.098244 Vib (Bot) 14 0.278068D+00 -0.555848 -1.279888 Vib (V=0) 0.438413D+03 2.641884 6.083162 Vib (V=0) 1 0.366014D+01 0.563497 1.297501 Vib (V=0) 2 0.296988D+01 0.472739 1.088521 Vib (V=0) 3 0.220917D+01 0.344230 0.792619 Vib (V=0) 4 0.174826D+01 0.242605 0.558618 Vib (V=0) 5 0.155061D+01 0.190503 0.438649 Vib (V=0) 6 0.143387D+01 0.156511 0.360380 Vib (V=0) 7 0.132630D+01 0.122642 0.282395 Vib (V=0) 8 0.129386D+01 0.111887 0.257630 Vib (V=0) 9 0.122167D+01 0.086954 0.200219 Vib (V=0) 10 0.115023D+01 0.060783 0.139959 Vib (V=0) 11 0.113658D+01 0.055598 0.128020 Vib (V=0) 12 0.112771D+01 0.052198 0.120190 Vib (V=0) 13 0.110099D+01 0.041785 0.096213 Vib (V=0) 14 0.107212D+01 0.030244 0.069639 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.900158D+06 5.954319 13.710325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903267 -0.000508554 0.000913016 2 6 -0.000000540 0.000037295 -0.000025023 3 6 0.000007951 -0.000031721 -0.000018690 4 6 -0.003763484 0.001846818 0.005145889 5 1 0.000010404 -0.000016711 -0.000002934 6 1 -0.000017388 -0.000004818 -0.000022395 7 6 -0.000009827 0.000050464 0.000003385 8 6 -0.000007031 -0.000011347 -0.000000291 9 1 -0.000003074 0.000009438 -0.000011954 10 6 -0.000005227 0.000014738 0.000004019 11 6 0.000009447 -0.000016967 0.000004286 12 1 0.000010043 0.000002699 0.000002086 13 1 0.000001447 -0.000004814 -0.000004224 14 1 -0.000005261 0.000000773 0.000002521 15 16 0.003725238 -0.001880224 -0.005124876 16 8 0.000965128 0.000528121 -0.000828086 17 8 0.000008782 0.000008420 -0.000004215 18 1 0.000000700 -0.000003233 -0.000014460 19 1 -0.000024040 -0.000020375 -0.000018053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005145889 RMS 0.001267310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006383236 RMS 0.000713646 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 --- 0.00603 0.00749 0.00885 0.01108 0.01726 Eigenvalues --- 0.01967 0.02231 0.02295 0.02524 0.02697 Eigenvalues --- 0.03033 0.03075 0.04041 0.04319 0.04595 Eigenvalues --- 0.06421 0.07482 0.08706 0.09156 0.10216 Eigenvalues --- 0.10300 0.10831 0.10943 0.11160 0.11270 Eigenvalues --- 0.14594 0.14829 0.15040 0.16514 0.19930 Eigenvalues --- 0.25723 0.26251 0.26281 0.26747 0.27238 Eigenvalues --- 0.27503 0.27844 0.28063 0.29217 0.35100 Eigenvalues --- 0.40644 0.42138 0.44525 0.47310 0.51997 Eigenvalues --- 0.63721 0.66073 0.68478 0.717651000.00000 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= 55.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022034 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 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 2.60353 -0.00012 0.00000 -0.00007 -0.00007 2.60347 R2 2.05188 0.00003 0.00000 0.00016 0.00016 2.05204 R3 3.75903 -0.00155 0.00000 0.00000 0.00000 3.75903 R4 2.04912 -0.00002 0.00000 -0.00012 -0.00012 2.04900 R5 2.74927 -0.00005 0.00000 0.00012 0.00012 2.74939 R6 2.75008 0.00000 0.00000 0.00001 0.00001 2.75009 R7 2.59883 0.00004 0.00000 0.00004 0.00004 2.59886 R8 2.75859 -0.00001 0.00000 -0.00003 -0.00003 2.75856 R9 2.04227 -0.00001 0.00000 -0.00004 -0.00004 2.04223 R10 4.53534 -0.00638 0.00000 0.00000 0.00000 4.53534 R11 2.04295 0.00001 0.00000 0.00003 0.00003 2.04298 R12 2.06040 -0.00002 0.00000 -0.00008 -0.00008 2.06032 R13 2.56159 0.00002 0.00000 0.00004 0.00004 2.56163 R14 2.56091 0.00002 0.00000 0.00002 0.00002 2.56093 R15 2.05831 0.00000 0.00000 -0.00002 -0.00002 2.05830 R16 2.73334 0.00002 0.00000 -0.00004 -0.00004 2.73331 R17 2.05978 0.00000 0.00000 0.00002 0.00002 2.05981 R18 2.05493 0.00000 0.00000 -0.00001 -0.00001 2.05492 R19 2.75556 0.00002 0.00000 0.00008 0.00008 2.75564 R20 2.69085 -0.00001 0.00000 0.00004 0.00004 2.69088 A1 2.15292 0.00000 0.00000 -0.00017 -0.00017 2.15276 A2 1.73706 -0.00043 0.00000 0.00028 0.00028 1.73734 A3 2.12574 0.00005 0.00000 0.00038 0.00038 2.12612 A4 1.44654 -0.00001 0.00000 0.00003 0.00003 1.44656 A5 1.98456 -0.00002 0.00000 -0.00023 -0.00023 1.98434 A6 1.70507 0.00035 0.00000 -0.00033 -0.00033 1.70474 A7 2.10688 -0.00025 0.00000 -0.00011 -0.00011 2.10676 A8 2.10328 0.00019 0.00000 0.00000 0.00000 2.10328 A9 2.06515 0.00005 0.00000 0.00008 0.00008 2.06524 A10 2.12285 -0.00012 0.00000 -0.00001 -0.00001 2.12284 A11 2.05159 0.00001 0.00000 -0.00006 -0.00006 2.05153 A12 2.10208 0.00011 0.00000 0.00005 0.00005 2.10213 A13 2.12006 0.00001 0.00000 0.00006 0.00006 2.12012 A14 2.14894 0.00000 0.00000 -0.00005 -0.00005 2.14889 A15 1.96560 -0.00001 0.00000 -0.00014 -0.00014 1.96546 A16 2.04437 0.00004 0.00000 0.00012 0.00012 2.04449 A17 2.12260 -0.00005 0.00000 -0.00008 -0.00008 2.12252 A18 2.11613 0.00002 0.00000 -0.00003 -0.00003 2.11610 A19 2.12134 -0.00003 0.00000 -0.00002 -0.00002 2.12132 A20 2.04362 0.00003 0.00000 0.00010 0.00010 2.04371 A21 2.11822 0.00001 0.00000 -0.00008 -0.00008 2.11815 A22 2.10825 0.00002 0.00000 0.00007 0.00007 2.10831 A23 2.12007 -0.00001 0.00000 -0.00008 -0.00008 2.11998 A24 2.05486 0.00000 0.00000 0.00002 0.00002 2.05488 A25 2.09673 0.00001 0.00000 0.00002 0.00002 2.09675 A26 2.12668 -0.00001 0.00000 -0.00004 -0.00004 2.12664 A27 2.05975 0.00000 0.00000 0.00002 0.00002 2.05977 A28 2.28425 -0.00002 0.00000 -0.00035 -0.00035 2.28390 A29 2.14492 -0.00061 0.00000 -0.00020 -0.00020 2.14472 D1 -0.46284 -0.00004 0.00000 -0.00024 -0.00024 -0.46307 D2 2.81549 0.00002 0.00000 0.00006 0.00006 2.81555 D3 1.06795 -0.00034 0.00000 -0.00005 -0.00005 1.06791 D4 -1.93691 -0.00028 0.00000 0.00025 0.00025 -1.93665 D5 2.90565 -0.00019 0.00000 -0.00012 -0.00012 2.90552 D6 -0.09921 -0.00013 0.00000 0.00017 0.00017 -0.09904 D7 -0.69581 -0.00005 0.00000 -0.00026 -0.00026 -0.69606 D8 1.44645 -0.00003 0.00000 -0.00044 -0.00044 1.44602 D9 -2.86314 -0.00008 0.00000 -0.00064 -0.00064 -2.86378 D10 -0.01818 -0.00008 0.00000 0.00014 0.00014 -0.01804 D11 -3.03638 -0.00001 0.00000 0.00030 0.00030 -3.03608 D12 2.98960 -0.00013 0.00000 -0.00015 -0.00015 2.98945 D13 -0.02860 -0.00006 0.00000 0.00000 0.00000 -0.02860 D14 -0.10441 -0.00004 0.00000 -0.00052 -0.00052 -0.10493 D15 3.05055 -0.00002 0.00000 -0.00052 -0.00052 3.05003 D16 -3.11248 0.00004 0.00000 -0.00022 -0.00022 -3.11270 D17 0.04248 0.00006 0.00000 -0.00022 -0.00022 0.04226 D18 -3.03197 0.00003 0.00000 -0.00008 -0.00008 -3.03205 D19 0.46397 0.00005 0.00000 0.00039 0.00039 0.46436 D20 -0.01729 -0.00005 0.00000 -0.00025 -0.00025 -0.01754 D21 -2.80454 -0.00003 0.00000 0.00023 0.00023 -2.80431 D22 0.00064 0.00002 0.00000 0.00016 0.00016 0.00079 D23 -3.13755 -0.00001 0.00000 0.00018 0.00018 -3.13737 D24 -3.01910 0.00010 0.00000 0.00031 0.00031 -3.01879 D25 0.12590 0.00008 0.00000 0.00034 0.00034 0.12624 D26 -0.02689 -0.00002 0.00000 0.00028 0.00028 -0.02662 D27 3.12199 -0.00002 0.00000 0.00026 0.00026 3.12225 D28 3.12861 0.00000 0.00000 0.00028 0.00028 3.12889 D29 -0.00569 0.00000 0.00000 0.00026 0.00026 -0.00543 D30 0.01578 0.00002 0.00000 -0.00011 -0.00011 0.01567 D31 -3.13144 0.00000 0.00000 0.00002 0.00002 -3.13142 D32 -3.12936 0.00005 0.00000 -0.00014 -0.00014 -3.12950 D33 0.00661 0.00002 0.00000 -0.00001 -0.00001 0.00660 D34 -0.00278 -0.00002 0.00000 -0.00011 -0.00011 -0.00289 D35 3.13180 -0.00002 0.00000 -0.00010 -0.00010 3.13171 D36 -3.13896 0.00001 0.00000 -0.00023 -0.00023 -3.13919 D37 -0.00437 0.00000 0.00000 -0.00022 -0.00022 -0.00459 D38 1.75543 -0.00002 0.00000 -0.00021 -0.00021 1.75522 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-5.469348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3777 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,16) 1.9892 -DE/DX = -0.0015 ! ! R4 R(1,19) 1.0843 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4549 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.4553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3752 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4598 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0807 -DE/DX = 0.0 ! ! R10 R(4,15) 2.4 -DE/DX = -0.0064 ! ! R11 R(4,18) 1.0811 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0903 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3555 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3552 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0892 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4464 -DE/DX = 0.0 ! ! R17 R(10,13) 1.09 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0874 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4582 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3534 -DE/DX = 0.0 ! ! A2 A(2,1,16) 99.526 -DE/DX = -0.0004 ! ! A3 A(2,1,19) 121.796 -DE/DX = 0.0 ! ! A4 A(6,1,16) 82.8805 -DE/DX = 0.0 ! ! A5 A(6,1,19) 113.707 -DE/DX = 0.0 ! ! A6 A(16,1,19) 97.6934 -DE/DX = 0.0004 ! ! A7 A(1,2,3) 120.7153 -DE/DX = -0.0002 ! ! A8 A(1,2,7) 120.5092 -DE/DX = 0.0002 ! ! A9 A(3,2,7) 118.3246 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6301 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 117.5474 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4403 -DE/DX = 0.0001 ! ! A13 A(3,4,9) 121.4704 -DE/DX = 0.0 ! ! A14 A(3,4,18) 123.1252 -DE/DX = 0.0 ! ! A15 A(9,4,18) 112.6207 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.1339 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6163 -DE/DX = -0.0001 ! ! A18 A(5,7,11) 121.2453 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.5439 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0905 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3653 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.7938 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.4709 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.7346 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.1338 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8497 -DE/DX = 0.0 ! ! A27 A(10,11,14) 118.0152 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.8778 -DE/DX = 0.0 ! ! A29 A(1,16,15) 122.8951 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) -26.5185 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 161.3159 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.1891 -DE/DX = -0.0003 ! ! D4 D(16,1,2,7) -110.9765 -DE/DX = -0.0003 ! ! D5 D(19,1,2,3) 166.4812 -DE/DX = -0.0002 ! ! D6 D(19,1,2,7) -5.6844 -DE/DX = -0.0001 ! ! D7 D(2,1,16,15) -39.8667 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 82.8756 -DE/DX = 0.0 ! ! D9 D(19,1,16,15) -164.046 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -1.0418 -DE/DX = -0.0001 ! ! D11 D(1,2,3,8) -173.9717 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 171.2915 -DE/DX = -0.0001 ! ! D13 D(7,2,3,8) -1.6384 -DE/DX = -0.0001 ! ! D14 D(1,2,7,5) -5.9822 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.7836 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.3319 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 2.4339 -DE/DX = 0.0001 ! ! D18 D(2,3,4,9) -173.7189 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 26.5835 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -0.9908 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) -160.6883 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) 0.0365 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) -179.7685 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -172.9816 -DE/DX = 0.0001 ! ! D25 D(4,3,8,12) 7.2134 -DE/DX = 0.0001 ! ! D26 D(2,7,11,10) -1.5408 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.8767 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.2563 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.3262 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 0.904 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -179.4181 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.2993 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.3786 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.1593 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.439 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.8489 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.2506 -DE/DX = 0.0 ! ! 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:07:02 2018.