Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59006 0.65217 0. C -1.70576 -0.35607 -0.10287 C -1.51616 -1.74425 0.01906 C -0.1679 -2.31516 0.2715 H -3.15328 1.22109 -0.42312 H -0.71039 1.62696 0.52679 C -2.99896 0.14596 -0.3309 C -2.62144 -2.60784 -0.09352 H -0.08618 -3.38367 0.00652 C -3.89906 -2.09813 -0.31787 C -4.08932 -0.71603 -0.43699 H -2.47721 -3.68309 0.00255 H -4.74946 -2.77384 -0.39936 H -5.08679 -0.3161 -0.611 S 0.87202 -1.23735 -0.45604 O 0.80274 -0.18681 0.52627 O 2.40493 -1.73071 -0.2863 H -0.54366 1.0876 -1.02078 H 0.0809 -2.26966 1.35394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 estimate D2E/DX2 ! ! R2 R(1,6) 1.1145 estimate D2E/DX2 ! ! R3 R(1,16) 1.709 estimate D2E/DX2 ! ! R4 R(1,18) 1.1107 estimate D2E/DX2 ! ! R5 R(2,3) 1.4064 estimate D2E/DX2 ! ! R6 R(2,7) 1.4058 estimate D2E/DX2 ! ! R7 R(3,4) 1.4858 estimate D2E/DX2 ! ! R8 R(3,8) 1.4072 estimate D2E/DX2 ! ! R9 R(4,9) 1.1039 estimate D2E/DX2 ! ! R10 R(4,15) 1.6651 estimate D2E/DX2 ! ! R11 R(4,19) 1.1116 estimate D2E/DX2 ! ! R12 R(5,7) 1.0901 estimate D2E/DX2 ! ! R13 R(7,11) 1.394 estimate D2E/DX2 ! ! R14 R(8,10) 1.3937 estimate D2E/DX2 ! ! R15 R(8,12) 1.0891 estimate D2E/DX2 ! ! R16 R(10,11) 1.4002 estimate D2E/DX2 ! ! R17 R(10,13) 1.0892 estimate D2E/DX2 ! ! R18 R(11,14) 1.0887 estimate D2E/DX2 ! ! R19 R(15,16) 1.4399 estimate D2E/DX2 ! ! R20 R(15,17) 1.6193 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.5056 estimate D2E/DX2 ! ! A2 A(2,1,16) 107.2101 estimate D2E/DX2 ! ! A3 A(2,1,18) 103.3224 estimate D2E/DX2 ! ! A4 A(6,1,16) 111.8267 estimate D2E/DX2 ! ! A5 A(6,1,18) 95.51 estimate D2E/DX2 ! ! A6 A(16,1,18) 116.1931 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.6805 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.9422 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.3772 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0878 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.5344 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.3771 estimate D2E/DX2 ! ! A13 A(3,4,9) 113.4736 estimate D2E/DX2 ! ! A14 A(3,4,15) 104.11 estimate D2E/DX2 ! ! A15 A(3,4,19) 110.6609 estimate D2E/DX2 ! ! A16 A(9,4,15) 118.388 estimate D2E/DX2 ! ! A17 A(9,4,19) 104.8793 estimate D2E/DX2 ! ! A18 A(15,4,19) 105.0228 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.7461 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.7333 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5203 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.5622 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.6573 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.7791 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.9499 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.058 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.992 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.8423 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.1109 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.0468 estimate D2E/DX2 ! ! A31 A(4,15,16) 98.2869 estimate D2E/DX2 ! ! A32 A(4,15,17) 110.3782 estimate D2E/DX2 ! ! A33 A(16,15,17) 101.3224 estimate D2E/DX2 ! ! A34 A(1,16,15) 100.7952 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -140.1624 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 39.6979 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -8.9462 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 170.9142 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 114.2984 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -65.8412 estimate D2E/DX2 ! ! D7 D(2,1,16,15) 53.7842 estimate D2E/DX2 ! ! D8 D(6,1,16,15) -169.3236 estimate D2E/DX2 ! ! D9 D(18,1,16,15) -61.1265 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.3686 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -179.9259 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -179.4886 estimate D2E/DX2 ! ! D13 D(7,2,3,8) 0.2169 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -0.0655 estimate D2E/DX2 ! ! D15 D(1,2,7,11) -179.8831 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 179.8012 estimate D2E/DX2 ! ! D17 D(3,2,7,11) -0.0165 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -160.1676 estimate D2E/DX2 ! ! D19 D(2,3,4,15) -30.1053 estimate D2E/DX2 ! ! D20 D(2,3,4,19) 82.2547 estimate D2E/DX2 ! ! D21 D(8,3,4,9) 20.1264 estimate D2E/DX2 ! ! D22 D(8,3,4,15) 150.1887 estimate D2E/DX2 ! ! D23 D(8,3,4,19) -97.4512 estimate D2E/DX2 ! ! D24 D(2,3,8,10) -0.3057 estimate D2E/DX2 ! ! D25 D(2,3,8,12) -179.8786 estimate D2E/DX2 ! ! D26 D(4,3,8,10) 179.4049 estimate D2E/DX2 ! ! D27 D(4,3,8,12) -0.168 estimate D2E/DX2 ! ! D28 D(3,4,15,16) 75.3187 estimate D2E/DX2 ! ! D29 D(3,4,15,17) -179.2698 estimate D2E/DX2 ! ! D30 D(9,4,15,16) -157.6175 estimate D2E/DX2 ! ! D31 D(9,4,15,17) -52.206 estimate D2E/DX2 ! ! D32 D(19,4,15,16) -41.0502 estimate D2E/DX2 ! ! D33 D(19,4,15,17) 64.3614 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.0996 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.8365 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.9176 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.0185 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.1907 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.735 estimate D2E/DX2 ! ! D40 D(12,8,10,11) 179.7631 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.1627 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 0.0127 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.9234 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.9385 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.0024 estimate D2E/DX2 ! ! D46 D(4,15,16,1) -85.0627 estimate D2E/DX2 ! ! D47 D(17,15,16,1) 162.1049 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590062 0.652174 0.000000 2 6 0 -1.705755 -0.356070 -0.102869 3 6 0 -1.516160 -1.744253 0.019056 4 6 0 -0.167901 -2.315158 0.271500 5 1 0 -3.153276 1.221092 -0.423122 6 1 0 -0.710393 1.626962 0.526789 7 6 0 -2.998960 0.145960 -0.330898 8 6 0 -2.621441 -2.607837 -0.093516 9 1 0 -0.086181 -3.383674 0.006524 10 6 0 -3.899056 -2.098132 -0.317866 11 6 0 -4.089316 -0.716033 -0.436987 12 1 0 -2.477206 -3.683094 0.002554 13 1 0 -4.749459 -2.773836 -0.399358 14 1 0 -5.086791 -0.316101 -0.610999 15 16 0 0.872019 -1.237347 -0.456042 16 8 0 0.802736 -0.186810 0.526273 17 8 0 2.404926 -1.730713 -0.286302 18 1 0 -0.543656 1.087603 -1.020780 19 1 0 0.080900 -2.269664 1.353940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507285 0.000000 3 C 2.569218 1.406366 0.000000 4 C 3.009484 2.518566 1.485753 0.000000 5 H 2.659467 2.164560 3.415983 4.679747 0.000000 6 H 1.114539 2.306432 3.503162 3.987453 2.652309 7 C 2.483654 1.405849 2.427770 3.799326 1.090058 8 C 3.842254 2.430848 1.407159 2.497750 3.879715 9 H 4.067187 3.435313 2.175477 1.103910 5.549373 10 C 4.314471 2.809194 2.432476 3.783645 3.403603 11 C 3.782556 2.433633 2.808263 4.293792 2.151468 12 H 4.728199 3.416920 2.164021 2.697493 4.968834 13 H 5.403482 3.898414 3.418967 4.653075 4.302071 14 H 4.640199 3.419239 3.896921 5.382426 2.477245 15 S 2.432271 2.747052 2.487181 1.665061 4.716779 16 O 1.709019 2.591717 2.839045 2.353064 4.305064 17 O 3.837977 4.338316 3.932981 2.696694 6.294877 18 H 1.110740 2.068146 3.169611 3.659230 2.680509 19 H 3.289450 2.996042 2.146759 1.111597 5.079687 6 7 8 9 10 6 H 0.000000 7 C 2.857715 0.000000 8 C 4.687260 2.789672 0.000000 9 H 5.076100 4.588731 2.653201 0.000000 10 C 4.975675 2.417911 1.393712 4.036813 0.000000 11 C 4.223223 1.393974 2.418998 4.830952 1.400209 12 H 5.620778 3.878798 1.089133 2.409703 2.153237 13 H 6.044735 3.405017 2.156283 4.720467 1.089221 14 H 4.921678 2.156617 3.405553 5.898935 2.161545 15 S 3.416759 4.112624 3.770137 2.395587 4.850072 16 O 2.362060 3.911314 4.239163 3.358609 5.145151 17 O 4.651914 5.720653 5.105965 3.003938 6.314759 18 H 1.647325 2.718666 4.339734 4.610527 4.679926 19 H 4.061283 4.261391 3.084175 1.756264 4.320232 11 12 13 14 15 11 C 0.000000 12 H 3.405223 0.000000 13 H 2.161425 2.480205 0.000000 14 H 1.088661 4.303838 2.489788 0.000000 15 S 4.988684 4.172445 5.827952 6.031593 0.000000 16 O 5.013993 4.822479 6.194867 5.999720 1.439920 17 O 6.574759 5.265970 7.230913 7.631014 1.619267 18 H 4.020649 5.248369 5.743314 4.772670 2.780010 19 H 4.797071 3.219928 5.163391 5.863653 2.228807 16 17 18 19 16 O 0.000000 17 O 2.368738 0.000000 18 H 2.414597 4.144454 0.000000 19 H 2.354647 2.895161 4.159400 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 0.349210 1.764837 0.127161 2 6 0 -0.766881 0.753879 0.062250 3 6 0 -0.569380 -0.634109 0.173367 4 6 0 0.788657 -1.202061 0.374937 5 1 0 -2.229187 2.327994 -0.200700 6 1 0 0.245641 2.737897 0.660664 7 6 0 -2.068832 1.253039 -0.117117 8 6 0 -1.675793 -1.500355 0.098777 9 1 0 0.863426 -2.269647 0.104222 10 6 0 -2.962050 -0.993487 -0.077460 11 6 0 -3.160099 0.388408 -0.185768 12 1 0 -1.525373 -2.575472 0.186570 13 1 0 -3.813109 -1.671252 -0.129763 14 1 0 -4.164284 0.786121 -0.322212 15 16 0 1.798575 -0.119536 -0.387055 16 8 0 1.762430 0.928200 0.600017 17 8 0 3.337921 -0.609235 -0.274650 18 1 0 0.357250 2.203096 -0.893431 19 1 0 1.076630 -1.158772 1.447711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5399420 0.7011412 0.5722321 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 341.5438405297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.499240777731E-01 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.23087 -1.12639 -1.03409 -1.02567 -0.97845 Alpha occ. eigenvalues -- -0.91599 -0.88884 -0.80878 -0.78721 -0.72550 Alpha occ. eigenvalues -- -0.65599 -0.63121 -0.60459 -0.59285 -0.58064 Alpha occ. eigenvalues -- -0.55849 -0.54925 -0.54476 -0.52712 -0.50340 Alpha occ. eigenvalues -- -0.48606 -0.48359 -0.46872 -0.42511 -0.38453 Alpha occ. eigenvalues -- -0.38007 -0.37195 -0.35944 -0.29875 Alpha virt. eigenvalues -- -0.02112 -0.01516 -0.01327 0.04789 0.05676 Alpha virt. eigenvalues -- 0.06966 0.07876 0.09224 0.11711 0.13515 Alpha virt. eigenvalues -- 0.14488 0.14978 0.15399 0.15524 0.16285 Alpha virt. eigenvalues -- 0.16784 0.17844 0.18082 0.18791 0.20028 Alpha virt. eigenvalues -- 0.20452 0.20610 0.21190 0.24561 0.25683 Alpha virt. eigenvalues -- 0.26206 0.28418 0.29321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957013 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138412 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.856547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.685532 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852278 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833801 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 4.128837 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.780439 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.097753 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163677 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836816 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 0.849075 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844127 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822921 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.551808 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.765815 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857660 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 0.769940 Mulliken charges: 1 1 C 0.042987 2 C -0.138412 3 C 0.143453 4 C -0.685532 5 H 0.147722 6 H 0.166199 7 C -0.128837 8 C -0.207549 9 H 0.219561 10 C -0.097753 11 C -0.163677 12 H 0.163184 13 H 0.150925 14 H 0.155873 15 S 1.177079 16 O -0.551808 17 O -0.765815 18 H 0.142340 19 H 0.230060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.351525 2 C -0.138412 3 C 0.143453 4 C -0.235912 7 C 0.018885 8 C -0.044364 10 C 0.053172 11 C -0.007804 15 S 1.177079 16 O -0.551808 17 O -0.765815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4424 Y= 1.5963 Z= -0.8846 Tot= 7.6629 N-N= 3.415438405297D+02 E-N=-6.108498241065D+02 KE=-3.428144979021D+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 0.022165437 -0.019744675 0.004072479 2 6 0.002024988 0.007553042 0.017287011 3 6 -0.012783023 -0.004991220 0.001785601 4 6 -0.043371598 -0.053371211 0.034808163 5 1 -0.000506155 0.000082823 0.000204310 6 1 0.008072632 -0.022697447 0.017675762 7 6 -0.000678002 0.001377766 0.000318621 8 6 -0.000901257 0.000706543 -0.000562226 9 1 0.001431898 -0.002666841 -0.001619679 10 6 0.000665035 -0.000141924 0.000062614 11 6 0.000815142 0.000676541 -0.000607770 12 1 0.000249204 -0.000417556 0.000025426 13 1 -0.000354700 -0.000287982 0.000047309 14 1 -0.000194218 0.000199288 -0.000030840 15 16 0.160807187 -0.099141820 -0.160232307 16 8 -0.081174009 0.195709603 0.085108093 17 8 -0.076164151 0.014860950 -0.007288592 18 1 0.025752933 -0.006867627 -0.004594120 19 1 -0.005857345 -0.010838251 0.013540143 ------------------------------------------------------------------- Cartesian Forces: Max 0.195709603 RMS 0.047561726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173347062 RMS 0.024155501 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00918 0.01348 0.01630 0.01719 0.02063 Eigenvalues --- 0.02073 0.02087 0.02123 0.02125 0.02144 Eigenvalues --- 0.03496 0.05289 0.05781 0.06778 0.07838 Eigenvalues --- 0.08247 0.09316 0.10860 0.11082 0.12071 Eigenvalues --- 0.15373 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17715 0.18322 0.20743 0.22000 0.22636 Eigenvalues --- 0.24092 0.24662 0.30822 0.32124 0.32432 Eigenvalues --- 0.32522 0.33097 0.33253 0.34806 0.34903 Eigenvalues --- 0.34913 0.34968 0.38410 0.40205 0.41277 Eigenvalues --- 0.44176 0.45077 0.45822 0.46450 0.47666 Eigenvalues --- 0.92605 RFO step: Lambda=-1.02687516D-01 EMin= 9.18493888D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.03271746 RMS(Int)= 0.00105834 Iteration 2 RMS(Cart)= 0.00089838 RMS(Int)= 0.00030070 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00030069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84836 0.00871 0.00000 0.00252 0.00253 2.85089 R2 2.10617 -0.01237 0.00000 -0.01905 -0.01905 2.08712 R3 3.22958 -0.07915 0.00000 -0.18377 -0.18404 3.04554 R4 2.09900 0.00261 0.00000 0.00398 0.00398 2.10297 R5 2.65765 0.01757 0.00000 0.01103 0.01125 2.66889 R6 2.65667 0.00148 0.00000 0.00129 0.00130 2.65797 R7 2.80767 0.01134 0.00000 0.01495 0.01515 2.82282 R8 2.65914 -0.00034 0.00000 -0.00044 -0.00041 2.65873 R9 2.08609 0.00308 0.00000 0.00462 0.00462 2.09070 R10 3.14651 0.09554 0.00000 0.12505 0.12480 3.27131 R11 2.10061 0.01143 0.00000 0.01748 0.01748 2.11810 R12 2.05991 0.00014 0.00000 0.00020 0.00020 2.06011 R13 2.63423 -0.00024 0.00000 -0.00025 -0.00028 2.63395 R14 2.63373 -0.00057 0.00000 -0.00019 -0.00020 2.63353 R15 2.05816 0.00045 0.00000 0.00065 0.00065 2.05881 R16 2.64601 0.00063 0.00000 0.00124 0.00120 2.64721 R17 2.05833 0.00045 0.00000 0.00065 0.00065 2.05898 R18 2.05727 0.00026 0.00000 0.00037 0.00037 2.05764 R19 2.72105 0.17335 0.00000 0.11016 0.11036 2.83142 R20 3.05997 -0.07739 0.00000 -0.08724 -0.08724 2.97273 A1 2.13813 -0.00646 0.00000 -0.01655 -0.01665 2.12147 A2 1.87117 0.02069 0.00000 0.03419 0.03400 1.90517 A3 1.80332 0.01204 0.00000 0.05260 0.05314 1.85645 A4 1.95174 -0.02288 0.00000 -0.05391 -0.05416 1.89758 A5 1.66696 0.01359 0.00000 0.04635 0.04527 1.71224 A6 2.02795 -0.01850 0.00000 -0.06365 -0.06468 1.96327 A7 2.15863 0.01581 0.00000 0.01105 0.01122 2.16985 A8 2.04103 -0.01063 0.00000 -0.00746 -0.00765 2.03338 A9 2.08352 -0.00519 0.00000 -0.00357 -0.00359 2.07993 A10 2.11338 -0.00141 0.00000 -0.01029 -0.00991 2.10348 A11 2.08627 0.00028 0.00000 0.00197 0.00187 2.08813 A12 2.08352 0.00113 0.00000 0.00831 0.00802 2.09154 A13 1.98049 0.01345 0.00000 0.01695 0.01679 1.99727 A14 1.81706 -0.01094 0.00000 -0.00826 -0.00817 1.80889 A15 1.93140 -0.01091 0.00000 -0.02634 -0.02610 1.90530 A16 2.06626 -0.00700 0.00000 -0.00776 -0.00753 2.05873 A17 1.83049 -0.00535 0.00000 -0.01355 -0.01351 1.81698 A18 1.83299 0.02086 0.00000 0.03860 0.03838 1.87137 A19 2.08996 -0.00044 0.00000 0.00107 0.00105 2.09101 A20 2.10719 0.00182 0.00000 0.00018 0.00023 2.10742 A21 2.08602 -0.00138 0.00000 -0.00125 -0.00127 2.08475 A22 2.10421 0.00024 0.00000 -0.00152 -0.00146 2.10275 A23 2.08841 -0.00032 0.00000 0.00028 0.00025 2.08866 A24 2.09054 0.00009 0.00000 0.00123 0.00120 2.09173 A25 2.09352 0.00097 0.00000 0.00093 0.00093 2.09446 A26 2.09541 -0.00050 0.00000 -0.00051 -0.00051 2.09490 A27 2.09426 -0.00047 0.00000 -0.00042 -0.00043 2.09383 A28 2.09164 0.00190 0.00000 0.00201 0.00201 2.09365 A29 2.09633 -0.00106 0.00000 -0.00130 -0.00129 2.09504 A30 2.09521 -0.00083 0.00000 -0.00072 -0.00072 2.09449 A31 1.71543 -0.01949 0.00000 -0.01174 -0.01197 1.70346 A32 1.92646 -0.00572 0.00000 -0.02079 -0.02040 1.90607 A33 1.76841 0.02209 0.00000 0.03935 0.03922 1.80763 A34 1.75921 -0.00474 0.00000 0.03106 0.03092 1.79013 D1 -2.44630 0.00918 0.00000 0.04448 0.04460 -2.40170 D2 0.69286 0.00860 0.00000 0.05328 0.05348 0.74634 D3 -0.15614 -0.00900 0.00000 -0.01592 -0.01605 -0.17219 D4 2.98301 -0.00957 0.00000 -0.00712 -0.00716 2.97585 D5 1.99488 -0.01396 0.00000 -0.04513 -0.04470 1.95019 D6 -1.14915 -0.01454 0.00000 -0.03633 -0.03581 -1.18496 D7 0.93871 0.00198 0.00000 0.00792 0.00744 0.94615 D8 -2.95525 -0.00820 0.00000 -0.03127 -0.03187 -2.98712 D9 -1.06686 -0.01675 0.00000 -0.04510 -0.04331 -1.11017 D10 0.00643 -0.00462 0.00000 0.01474 0.01501 0.02144 D11 -3.14030 -0.00441 0.00000 0.01114 0.01141 -3.12889 D12 -3.13267 -0.00403 0.00000 0.00574 0.00591 -3.12676 D13 0.00379 -0.00382 0.00000 0.00214 0.00231 0.00609 D14 -0.00114 0.00130 0.00000 -0.00756 -0.00760 -0.00874 D15 -3.13955 0.00283 0.00000 -0.01015 -0.01026 3.13337 D16 3.13812 0.00079 0.00000 0.00087 0.00083 3.13895 D17 -0.00029 0.00231 0.00000 -0.00172 -0.00184 -0.00212 D18 -2.79545 -0.00459 0.00000 -0.00548 -0.00533 -2.80079 D19 -0.52544 -0.01283 0.00000 -0.01018 -0.00986 -0.53530 D20 1.43562 0.00092 0.00000 0.01877 0.01893 1.45455 D21 0.35127 -0.00480 0.00000 -0.00187 -0.00171 0.34957 D22 2.62129 -0.01304 0.00000 -0.00657 -0.00624 2.61505 D23 -1.70084 0.00071 0.00000 0.02238 0.02256 -1.67829 D24 -0.00534 0.00278 0.00000 -0.00118 -0.00129 -0.00662 D25 -3.13947 0.00105 0.00000 0.00030 0.00026 -3.13921 D26 3.13121 0.00298 0.00000 -0.00477 -0.00492 3.12629 D27 -0.00293 0.00125 0.00000 -0.00329 -0.00337 -0.00630 D28 1.31456 -0.02024 0.00000 -0.05232 -0.05210 1.26246 D29 -3.12885 -0.00576 0.00000 -0.01943 -0.01937 3.13496 D30 -2.75094 -0.01667 0.00000 -0.04225 -0.04201 -2.79296 D31 -0.91117 -0.00219 0.00000 -0.00937 -0.00929 -0.92045 D32 -0.71646 -0.01206 0.00000 -0.03541 -0.03517 -0.75163 D33 1.12332 0.00241 0.00000 -0.00252 -0.00244 1.12088 D34 -0.00174 0.00029 0.00000 0.00031 0.00032 -0.00142 D35 3.13874 -0.00074 0.00000 0.00090 0.00094 3.13968 D36 -3.14015 0.00181 0.00000 -0.00228 -0.00233 3.14070 D37 0.00032 0.00078 0.00000 -0.00169 -0.00172 -0.00139 D38 0.00333 -0.00018 0.00000 -0.00024 -0.00024 0.00309 D39 -3.13697 -0.00091 0.00000 0.00063 0.00067 -3.13630 D40 3.13746 0.00155 0.00000 -0.00172 -0.00180 3.13566 D41 -0.00284 0.00082 0.00000 -0.00085 -0.00089 -0.00373 D42 0.00022 -0.00136 0.00000 0.00068 0.00073 0.00095 D43 -3.14026 -0.00033 0.00000 0.00009 0.00011 -3.14014 D44 3.14052 -0.00063 0.00000 -0.00019 -0.00018 3.14034 D45 0.00004 0.00040 0.00000 -0.00078 -0.00080 -0.00075 D46 -1.48462 0.00872 0.00000 0.02558 0.02599 -1.45863 D47 2.82926 0.01479 0.00000 0.04110 0.04152 2.87078 Item Value Threshold Converged? Maximum Force 0.173347 0.000450 NO RMS Force 0.024156 0.000300 NO Maximum Displacement 0.179272 0.001800 NO RMS Displacement 0.032621 0.001200 NO Predicted change in Energy=-5.086187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585352 0.644580 -0.011005 2 6 0 -1.701361 -0.366626 -0.100099 3 6 0 -1.522702 -1.762456 0.019810 4 6 0 -0.167109 -2.334325 0.278046 5 1 0 -3.143195 1.218246 -0.417059 6 1 0 -0.703952 1.588200 0.550545 7 6 0 -2.993081 0.142371 -0.325333 8 6 0 -2.633349 -2.618502 -0.094766 9 1 0 -0.066187 -3.405989 0.022376 10 6 0 -3.906856 -2.098188 -0.317462 11 6 0 -4.087687 -0.713839 -0.432555 12 1 0 -2.496437 -3.695189 -0.000126 13 1 0 -4.762575 -2.767571 -0.400085 14 1 0 -5.082891 -0.307182 -0.605201 15 16 0 0.902851 -1.212107 -0.491712 16 8 0 0.756764 -0.091944 0.492593 17 8 0 2.387718 -1.690323 -0.288936 18 1 0 -0.475234 1.080581 -1.028945 19 1 0 0.045600 -2.294669 1.377811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508625 0.000000 3 C 2.583291 1.412317 0.000000 4 C 3.021978 2.523641 1.493771 0.000000 5 H 2.652646 2.165910 3.420736 4.686258 0.000000 6 H 1.104456 2.288997 3.489832 3.968458 2.650100 7 C 2.479551 1.406537 2.430947 3.805812 1.090163 8 C 3.853442 2.437125 1.406940 2.510395 3.883871 9 H 4.083840 3.453480 2.196052 1.106352 5.571771 10 C 4.318458 2.812430 2.431184 3.794218 3.404678 11 C 3.780126 2.434262 2.807735 4.301378 2.150642 12 H 4.741937 3.423664 2.164259 2.712029 4.973327 13 H 5.407712 3.901994 3.418091 4.665391 4.302257 14 H 4.635383 3.419562 3.896588 5.390208 2.474823 15 S 2.427574 2.765885 2.539261 1.731102 4.720453 16 O 1.611631 2.543446 2.865328 2.434717 4.213519 17 O 3.790537 4.302140 3.923254 2.695060 6.250376 18 H 1.112845 2.112001 3.206233 3.669434 2.740688 19 H 3.311509 2.992230 2.141726 1.120848 5.072528 6 7 8 9 10 6 H 0.000000 7 C 2.845645 0.000000 8 C 4.672831 2.793741 0.000000 9 H 5.062374 4.612859 2.687783 0.000000 10 C 4.959989 2.419742 1.393607 4.071433 0.000000 11 C 4.208982 1.393828 2.420112 4.860771 1.400845 12 H 5.606286 3.883206 1.089475 2.447501 2.154158 13 H 6.029002 3.406532 2.156164 4.758373 1.089567 14 H 4.909514 2.155859 3.406318 5.929905 2.161841 15 S 3.392615 4.128023 3.826254 2.452842 4.893749 16 O 2.227091 3.845159 4.268648 3.446918 5.141066 17 O 4.583870 5.684461 5.109828 3.010328 6.307839 18 H 1.674747 2.777563 4.383305 4.626218 4.731470 19 H 4.040156 4.251287 3.074105 1.756340 4.305166 11 12 13 14 15 11 C 0.000000 12 H 3.406981 0.000000 13 H 2.162023 2.481093 0.000000 14 H 1.088856 4.305166 2.489617 0.000000 15 S 5.015699 4.238221 5.875790 6.054822 0.000000 16 O 4.971052 4.879495 6.198303 5.945843 1.498321 17 O 6.550192 5.287521 7.231840 7.604150 1.573099 18 H 4.077430 5.286938 5.795259 4.830729 2.728398 19 H 4.781266 3.212806 5.148116 5.846696 2.324206 16 17 18 19 16 O 0.000000 17 O 2.413631 0.000000 18 H 2.282041 4.052409 0.000000 19 H 2.478177 2.937481 4.178043 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 0.375663 1.741117 0.130241 2 6 0 -0.752767 0.741622 0.070184 3 6 0 -0.584770 -0.656527 0.177870 4 6 0 0.772137 -1.243277 0.392066 5 1 0 -2.187341 2.342476 -0.195196 6 1 0 0.283746 2.682981 0.699685 7 6 0 -2.045473 1.264693 -0.113269 8 6 0 -1.707033 -1.500796 0.092930 9 1 0 0.854353 -2.314571 0.128276 10 6 0 -2.981343 -0.966603 -0.088485 11 6 0 -3.151482 0.420062 -0.191345 12 1 0 -1.578280 -2.579273 0.178167 13 1 0 -3.845941 -1.626940 -0.148324 14 1 0 -4.147271 0.837558 -0.331733 15 16 0 1.829640 -0.127903 -0.404389 16 8 0 1.724861 0.988598 0.589298 17 8 0 3.315028 -0.622016 -0.249098 18 1 0 0.459309 2.181216 -0.888454 19 1 0 1.018473 -1.211406 1.485046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5031937 0.7008932 0.5707061 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 341.1364853070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000346 0.001462 0.003326 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697259119346E-02 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9998 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 0.027276078 -0.018111589 0.002203610 2 6 -0.000878886 0.005048833 0.012222415 3 6 -0.003239636 -0.001193274 0.000864731 4 6 -0.027352374 -0.024795575 0.025772953 5 1 -0.000224702 -0.000006166 0.000277433 6 1 0.003350247 -0.015714031 0.015246076 7 6 0.000888218 0.000226070 0.000306968 8 6 0.001373773 0.001383354 0.000013527 9 1 0.001253823 0.002663502 -0.002632724 10 6 -0.000135963 0.000947783 -0.000042562 11 6 0.000079501 -0.000711229 -0.000479568 12 1 0.000279382 -0.000028350 -0.000087122 13 1 -0.000143863 -0.000069483 0.000003239 14 1 -0.000098278 0.000035559 0.000019295 15 16 0.119404388 -0.092038584 -0.103631181 16 8 -0.074285927 0.141522639 0.055123672 17 8 -0.060432620 0.013283518 -0.006466142 18 1 0.015738041 -0.005868526 -0.001758690 19 1 -0.002851203 -0.006574454 0.003044069 ------------------------------------------------------------------- Cartesian Forces: Max 0.141522639 RMS 0.035062615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124622545 RMS 0.017013023 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.69D-02 DEPred=-5.09D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0019D+00 Trust test= 1.12D+00 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05137638 RMS(Int)= 0.01795310 Iteration 2 RMS(Cart)= 0.02139759 RMS(Int)= 0.00178573 Iteration 3 RMS(Cart)= 0.00020244 RMS(Int)= 0.00177756 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00177756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85089 0.00256 0.00507 0.00000 0.00517 2.85605 R2 2.08712 -0.00603 -0.03811 0.00000 -0.03811 2.04901 R3 3.04554 -0.06303 -0.36807 0.00000 -0.36949 2.67605 R4 2.10297 0.00087 0.00795 0.00000 0.00795 2.11093 R5 2.66889 0.00753 0.02249 0.00000 0.02363 2.69252 R6 2.65797 -0.00027 0.00260 0.00000 0.00267 2.66064 R7 2.82282 0.00258 0.03030 0.00000 0.03136 2.85418 R8 2.65873 -0.00204 -0.00083 0.00000 -0.00070 2.65803 R9 2.09070 -0.00186 0.00923 0.00000 0.00923 2.09994 R10 3.27131 0.04812 0.24960 0.00000 0.24813 3.51944 R11 2.11810 0.00221 0.03496 0.00000 0.03496 2.15306 R12 2.06011 0.00000 0.00039 0.00000 0.00039 2.06050 R13 2.63395 0.00007 -0.00055 0.00000 -0.00068 2.63327 R14 2.63353 0.00008 -0.00040 0.00000 -0.00047 2.63307 R15 2.05881 0.00006 0.00129 0.00000 0.00129 2.06010 R16 2.64721 -0.00091 0.00240 0.00000 0.00221 2.64942 R17 2.05898 0.00016 0.00131 0.00000 0.00131 2.06029 R18 2.05764 0.00010 0.00074 0.00000 0.00074 2.05838 R19 2.83142 0.12462 0.22072 0.00000 0.22175 3.05316 R20 2.97273 -0.06191 -0.17449 0.00000 -0.17449 2.79824 A1 2.12147 -0.00728 -0.03331 0.00000 -0.03436 2.08711 A2 1.90517 0.01345 0.06799 0.00000 0.06657 1.97174 A3 1.85645 0.00796 0.10628 0.00000 0.10799 1.96444 A4 1.89758 -0.01453 -0.10832 0.00000 -0.10903 1.78856 A5 1.71224 0.01058 0.09055 0.00000 0.08291 1.79514 A6 1.96327 -0.01154 -0.12936 0.00000 -0.13416 1.82911 A7 2.16985 0.00707 0.02245 0.00000 0.02339 2.19324 A8 2.03338 -0.00488 -0.01530 0.00000 -0.01637 2.01701 A9 2.07993 -0.00218 -0.00718 0.00000 -0.00726 2.07267 A10 2.10348 0.00087 -0.01981 0.00000 -0.01766 2.08582 A11 2.08813 -0.00016 0.00373 0.00000 0.00317 2.09130 A12 2.09154 -0.00072 0.01604 0.00000 0.01441 2.10595 A13 1.99727 0.00907 0.03357 0.00000 0.03254 2.02981 A14 1.80889 -0.00335 -0.01633 0.00000 -0.01579 1.79310 A15 1.90530 -0.00755 -0.05220 0.00000 -0.05056 1.85474 A16 2.05873 -0.00928 -0.01506 0.00000 -0.01362 2.04511 A17 1.81698 -0.00207 -0.02702 0.00000 -0.02680 1.79018 A18 1.87137 0.01352 0.07675 0.00000 0.07523 1.94660 A19 2.09101 -0.00030 0.00210 0.00000 0.00197 2.09298 A20 2.10742 0.00097 0.00045 0.00000 0.00069 2.10811 A21 2.08475 -0.00068 -0.00254 0.00000 -0.00267 2.08208 A22 2.10275 0.00059 -0.00291 0.00000 -0.00255 2.10020 A23 2.08866 -0.00056 0.00050 0.00000 0.00031 2.08898 A24 2.09173 -0.00002 0.00239 0.00000 0.00220 2.09394 A25 2.09446 0.00033 0.00187 0.00000 0.00191 2.09637 A26 2.09490 -0.00013 -0.00102 0.00000 -0.00104 2.09386 A27 2.09383 -0.00020 -0.00085 0.00000 -0.00087 2.09296 A28 2.09365 0.00046 0.00402 0.00000 0.00400 2.09766 A29 2.09504 -0.00023 -0.00259 0.00000 -0.00258 2.09246 A30 2.09449 -0.00024 -0.00143 0.00000 -0.00142 2.09307 A31 1.70346 -0.01852 -0.02394 0.00000 -0.02598 1.67748 A32 1.90607 -0.00284 -0.04079 0.00000 -0.03835 1.86772 A33 1.80763 0.01666 0.07843 0.00000 0.07757 1.88520 A34 1.79013 -0.00042 0.06184 0.00000 0.06127 1.85140 D1 -2.40170 0.00788 0.08920 0.00000 0.09016 -2.31154 D2 0.74634 0.00652 0.10697 0.00000 0.10852 0.85487 D3 -0.17219 -0.00633 -0.03209 0.00000 -0.03283 -0.20502 D4 2.97585 -0.00769 -0.01433 0.00000 -0.01446 2.96139 D5 1.95019 -0.00794 -0.08939 0.00000 -0.08775 1.86244 D6 -1.18496 -0.00930 -0.07163 0.00000 -0.06938 -1.25434 D7 0.94615 0.00230 0.01488 0.00000 0.01242 0.95857 D8 -2.98712 -0.00838 -0.06374 0.00000 -0.06833 -3.05545 D9 -1.11017 -0.00930 -0.08662 0.00000 -0.07594 -1.18611 D10 0.02144 -0.00374 0.03002 0.00000 0.03157 0.05301 D11 -3.12889 -0.00445 0.02281 0.00000 0.02448 -3.10441 D12 -3.12676 -0.00235 0.01182 0.00000 0.01264 -3.11412 D13 0.00609 -0.00307 0.00461 0.00000 0.00556 0.01165 D14 -0.00874 0.00164 -0.01520 0.00000 -0.01547 -0.02421 D15 3.13337 0.00294 -0.02052 0.00000 -0.02120 3.11217 D16 3.13895 0.00032 0.00165 0.00000 0.00143 3.14038 D17 -0.00212 0.00162 -0.00367 0.00000 -0.00430 -0.00642 D18 -2.80079 -0.00386 -0.01067 0.00000 -0.00965 -2.81044 D19 -0.53530 -0.01228 -0.01973 0.00000 -0.01758 -0.55288 D20 1.45455 -0.00168 0.03786 0.00000 0.03904 1.49359 D21 0.34957 -0.00314 -0.00341 0.00000 -0.00244 0.34712 D22 2.61505 -0.01156 -0.01247 0.00000 -0.01038 2.60467 D23 -1.67829 -0.00097 0.04512 0.00000 0.04625 -1.63204 D24 -0.00662 0.00249 -0.00258 0.00000 -0.00322 -0.00984 D25 -3.13921 0.00105 0.00052 0.00000 0.00027 -3.13894 D26 3.12629 0.00178 -0.00984 0.00000 -0.01055 3.11574 D27 -0.00630 0.00035 -0.00674 0.00000 -0.00706 -0.01336 D28 1.26246 -0.01492 -0.10420 0.00000 -0.10281 1.15964 D29 3.13496 -0.00503 -0.03875 0.00000 -0.03838 3.09658 D30 -2.79296 -0.01228 -0.08403 0.00000 -0.08252 -2.87548 D31 -0.92045 -0.00239 -0.01857 0.00000 -0.01809 -0.93855 D32 -0.75163 -0.01050 -0.07034 0.00000 -0.06879 -0.82042 D33 1.12088 -0.00061 -0.00488 0.00000 -0.00436 1.11651 D34 -0.00142 0.00046 0.00064 0.00000 0.00068 -0.00073 D35 3.13968 -0.00054 0.00188 0.00000 0.00210 -3.14140 D36 3.14070 0.00176 -0.00467 0.00000 -0.00501 3.13568 D37 -0.00139 0.00076 -0.00343 0.00000 -0.00359 -0.00499 D38 0.00309 -0.00040 -0.00049 0.00000 -0.00048 0.00260 D39 -3.13630 -0.00084 0.00134 0.00000 0.00155 -3.13475 D40 3.13566 0.00103 -0.00360 0.00000 -0.00399 3.13167 D41 -0.00373 0.00060 -0.00178 0.00000 -0.00196 -0.00569 D42 0.00095 -0.00108 0.00147 0.00000 0.00179 0.00274 D43 -3.14014 -0.00008 0.00023 0.00000 0.00037 -3.13978 D44 3.14034 -0.00064 -0.00036 0.00000 -0.00025 3.14010 D45 -0.00075 0.00036 -0.00159 0.00000 -0.00167 -0.00242 D46 -1.45863 0.00584 0.05199 0.00000 0.05406 -1.40457 D47 2.87078 0.01064 0.08304 0.00000 0.08560 2.95638 Item Value Threshold Converged? Maximum Force 0.124623 0.000450 NO RMS Force 0.017013 0.000300 NO Maximum Displacement 0.334986 0.001800 NO RMS Displacement 0.064603 0.001200 NO Predicted change in Energy=-5.261398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576846 0.633015 -0.034573 2 6 0 -1.691457 -0.385922 -0.094692 3 6 0 -1.534035 -1.797187 0.022220 4 6 0 -0.164404 -2.372995 0.293822 5 1 0 -3.122906 1.213082 -0.405823 6 1 0 -0.686504 1.509879 0.593735 7 6 0 -2.980516 0.135907 -0.314561 8 6 0 -2.655078 -2.638332 -0.096834 9 1 0 -0.027192 -3.449930 0.056684 10 6 0 -3.920287 -2.097677 -0.316810 11 6 0 -4.082980 -0.709273 -0.424075 12 1 0 -2.532528 -3.717643 -0.004538 13 1 0 -4.786101 -2.754797 -0.401783 14 1 0 -5.073700 -0.289822 -0.594357 15 16 0 0.966068 -1.163430 -0.559143 16 8 0 0.648954 0.085323 0.415756 17 8 0 2.353824 -1.608337 -0.296750 18 1 0 -0.342983 1.071733 -1.034895 19 1 0 -0.026363 -2.348528 1.424514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511359 0.000000 3 C 2.612531 1.424822 0.000000 4 C 3.051893 2.536000 1.510369 0.000000 5 H 2.637560 2.168562 3.430663 4.701296 0.000000 6 H 1.084290 2.253425 3.461448 3.929281 2.650143 7 C 2.470454 1.407949 2.437740 3.820368 1.090371 8 C 3.876163 2.449882 1.406569 2.535049 3.892008 9 H 4.120787 3.490106 2.236811 1.111238 5.616141 10 C 4.326076 2.819064 2.428874 3.815144 3.406591 11 C 3.774444 2.435658 2.807108 4.317243 2.148843 12 H 4.770096 3.437425 2.164683 2.739545 4.982130 13 H 5.415714 3.909309 3.416538 4.689320 4.302360 14 H 4.624574 3.420302 3.896350 5.406446 2.469790 15 S 2.425483 2.807609 2.643888 1.862408 4.731915 16 O 1.416103 2.441343 2.909322 2.592248 4.021661 17 O 3.698814 4.230771 3.905491 2.697211 6.161726 18 H 1.117054 2.197071 3.281280 3.696422 2.853713 19 H 3.364754 2.988704 2.131545 1.139351 5.061993 6 7 8 9 10 6 H 0.000000 7 C 2.824056 0.000000 8 C 4.643256 2.801735 0.000000 9 H 5.032178 4.660276 2.754640 0.000000 10 C 4.929595 2.423235 1.393359 4.138148 0.000000 11 C 4.182897 1.393467 2.422243 4.918510 1.402013 12 H 5.576084 3.891870 1.090160 2.520342 2.155847 13 H 5.998768 3.409387 2.155880 4.831213 1.090258 14 H 4.888556 2.154286 3.407750 5.989773 2.162344 15 S 3.347640 4.162165 3.937227 2.567857 4.980763 16 O 1.960735 3.702563 4.312502 3.617198 5.116649 17 O 4.445203 5.612298 5.117612 3.030779 6.293196 18 H 1.721166 2.889850 4.471054 4.662264 4.833002 19 H 4.001660 4.233654 3.051005 1.756145 4.272912 11 12 13 14 15 11 C 0.000000 12 H 3.410308 0.000000 13 H 2.163110 2.482633 0.000000 14 H 1.089248 4.307597 2.489157 0.000000 15 S 5.071231 4.367123 5.970315 6.102723 0.000000 16 O 4.871129 4.976045 6.186638 5.823215 1.615665 17 O 6.500537 5.330196 7.232146 7.549514 1.480763 18 H 4.187202 5.365991 5.897836 4.942427 2.633611 19 H 4.749798 3.193357 5.114248 5.812893 2.514810 16 17 18 19 16 O 0.000000 17 O 2.506538 0.000000 18 H 2.015275 3.873035 0.000000 19 H 2.719794 3.029179 4.224586 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 0.423401 1.697273 0.139247 2 6 0 -0.725930 0.717190 0.087473 3 6 0 -0.614328 -0.699872 0.185455 4 6 0 0.739579 -1.324631 0.425921 5 1 0 -2.107681 2.367044 -0.179744 6 1 0 0.354489 2.569727 0.779371 7 6 0 -2.000245 1.284673 -0.103329 8 6 0 -1.765101 -1.501353 0.076901 9 1 0 0.836102 -2.402648 0.174106 10 6 0 -3.014948 -0.915856 -0.114220 11 6 0 -3.132423 0.478420 -0.202723 12 1 0 -1.677545 -2.585204 0.154681 13 1 0 -3.903856 -1.542422 -0.191171 14 1 0 -4.111211 0.932963 -0.350456 15 16 0 1.895230 -0.143621 -0.433294 16 8 0 1.637661 1.103305 0.561295 17 8 0 3.271517 -0.638061 -0.200867 18 1 0 0.654432 2.139846 -0.860034 19 1 0 0.898136 -1.318385 1.554168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4303678 0.7004999 0.5674701 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 340.6586947914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000170 0.003190 0.005832 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553900319351E-01 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9984 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 -0.004340422 0.002623086 -0.015749484 2 6 -0.009354320 -0.002014167 0.001933485 3 6 0.013200441 0.006395787 -0.000854945 4 6 -0.014022651 0.011561880 0.013448719 5 1 0.000295815 -0.000184593 0.000412268 6 1 -0.010706634 0.004640229 0.013341556 7 6 0.003771778 -0.002074929 0.000304968 8 6 0.005783950 0.002620392 0.001221256 9 1 0.000486706 0.011783010 -0.004852167 10 6 -0.001741746 0.003073884 -0.000232260 11 6 -0.001476210 -0.003446467 -0.000210942 12 1 0.000314459 0.000723545 -0.000310835 13 1 0.000288746 0.000349318 -0.000093640 14 1 0.000079256 -0.000283213 0.000114634 15 16 0.030928079 -0.069710405 -0.026869034 16 8 0.003515397 0.029008114 0.037980315 17 8 -0.011942184 0.003865531 -0.000799955 18 1 -0.008661228 0.000811784 -0.005135063 19 1 0.003580769 0.000257213 -0.013648876 ------------------------------------------------------------------- Cartesian Forces: Max 0.069710405 RMS 0.013863432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053442903 RMS 0.008094885 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.01353 0.01636 0.01762 0.02063 Eigenvalues --- 0.02073 0.02087 0.02123 0.02125 0.02144 Eigenvalues --- 0.03383 0.05501 0.05840 0.06499 0.07435 Eigenvalues --- 0.08216 0.09146 0.11031 0.12012 0.12321 Eigenvalues --- 0.14969 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.17070 0.20736 0.22000 0.22628 0.23832 Eigenvalues --- 0.24205 0.24761 0.29673 0.31308 0.32267 Eigenvalues --- 0.32576 0.32764 0.33283 0.33924 0.34806 Eigenvalues --- 0.34903 0.34915 0.34968 0.40013 0.41301 Eigenvalues --- 0.44080 0.44797 0.45179 0.45829 0.46449 Eigenvalues --- 0.70367 RFO step: Lambda=-2.04180099D-02 EMin= 8.94393970D-03 Quartic linear search produced a step of -0.01326. Iteration 1 RMS(Cart)= 0.05305311 RMS(Int)= 0.00241559 Iteration 2 RMS(Cart)= 0.00222396 RMS(Int)= 0.00061889 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00061887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 -0.00342 -0.00007 -0.01657 -0.01725 2.83880 R2 2.04901 0.01257 0.00051 0.02857 0.02907 2.07808 R3 2.67605 0.02862 0.00490 0.07285 0.07757 2.75361 R4 2.11093 0.00310 -0.00011 0.01025 0.01015 2.12107 R5 2.69252 -0.00792 -0.00031 -0.02105 -0.02159 2.67093 R6 2.66064 -0.00311 -0.00004 -0.00658 -0.00666 2.65398 R7 2.85418 -0.01078 -0.00042 -0.02656 -0.02668 2.82750 R8 2.65803 -0.00489 0.00001 -0.01111 -0.01104 2.64699 R9 2.09994 -0.01032 -0.00012 -0.02699 -0.02712 2.07282 R10 3.51944 -0.01623 -0.00329 0.01137 0.00911 3.52855 R11 2.15306 -0.01311 -0.00046 -0.03062 -0.03108 2.12198 R12 2.06050 -0.00026 -0.00001 -0.00060 -0.00061 2.05989 R13 2.63327 0.00043 0.00001 0.00133 0.00128 2.63455 R14 2.63307 0.00096 0.00001 0.00240 0.00245 2.63552 R15 2.06010 -0.00071 -0.00002 -0.00163 -0.00165 2.05846 R16 2.64942 -0.00466 -0.00003 -0.00802 -0.00807 2.64135 R17 2.06029 -0.00043 -0.00002 -0.00090 -0.00091 2.05938 R18 2.05838 -0.00020 -0.00001 -0.00038 -0.00039 2.05799 R19 3.05316 0.05344 -0.00294 0.10106 0.09762 3.15078 R20 2.79824 -0.01250 0.00231 -0.05959 -0.05728 2.74096 A1 2.08711 -0.00943 0.00046 -0.08772 -0.08701 2.00010 A2 1.97174 -0.00493 -0.00088 0.00130 -0.00121 1.97053 A3 1.96444 -0.00473 -0.00143 -0.00802 -0.01048 1.95397 A4 1.78856 0.00614 0.00145 0.00765 0.00690 1.79546 A5 1.79514 0.00608 -0.00110 0.05574 0.05377 1.84891 A6 1.82911 0.01072 0.00178 0.05118 0.05378 1.88289 A7 2.19324 -0.00354 -0.00031 -0.01886 -0.01996 2.17328 A8 2.01701 0.00144 0.00022 0.01056 0.01123 2.02824 A9 2.07267 0.00215 0.00010 0.00838 0.00880 2.08148 A10 2.08582 0.01039 0.00023 0.02922 0.02948 2.11530 A11 2.09130 -0.00188 -0.00004 -0.00713 -0.00749 2.08382 A12 2.10595 -0.00853 -0.00019 -0.02261 -0.02311 2.08284 A13 2.02981 -0.00028 -0.00043 -0.00641 -0.00676 2.02305 A14 1.79310 0.01197 0.00021 0.04942 0.05057 1.84367 A15 1.85474 -0.00246 0.00067 0.01616 0.01635 1.87108 A16 2.04511 -0.01302 0.00018 -0.06675 -0.06705 1.97807 A17 1.79018 0.00377 0.00036 0.01564 0.01561 1.80579 A18 1.94660 0.00024 -0.00100 -0.00324 -0.00554 1.94106 A19 2.09298 -0.00061 -0.00003 -0.00161 -0.00159 2.09139 A20 2.10811 0.00056 -0.00001 0.00051 0.00039 2.10851 A21 2.08208 0.00006 0.00004 0.00109 0.00118 2.08326 A22 2.10020 0.00239 0.00003 0.00716 0.00729 2.10749 A23 2.08898 -0.00155 0.00000 -0.00574 -0.00579 2.08318 A24 2.09394 -0.00082 -0.00003 -0.00146 -0.00153 2.09241 A25 2.09637 -0.00095 -0.00003 -0.00207 -0.00207 2.09429 A26 2.09386 0.00060 0.00001 0.00168 0.00168 2.09554 A27 2.09296 0.00035 0.00001 0.00036 0.00036 2.09331 A28 2.09766 -0.00225 -0.00005 -0.00692 -0.00705 2.09060 A29 2.09246 0.00136 0.00003 0.00464 0.00471 2.09717 A30 2.09307 0.00089 0.00002 0.00228 0.00234 2.09541 A31 1.67748 -0.01573 0.00034 -0.05527 -0.05590 1.62158 A32 1.86772 0.00514 0.00051 0.00584 0.00611 1.87383 A33 1.88520 0.00734 -0.00103 0.02745 0.02645 1.91165 A34 1.85140 0.00278 -0.00081 0.07120 0.07102 1.92243 D1 -2.31154 0.00159 -0.00120 0.07390 0.07154 -2.24000 D2 0.85487 -0.00041 -0.00144 0.06969 0.06725 0.92212 D3 -0.20502 -0.00202 0.00044 0.01313 0.01311 -0.19191 D4 2.96139 -0.00402 0.00019 0.00891 0.00882 2.97021 D5 1.86244 0.00505 0.00116 0.07456 0.07468 1.93712 D6 -1.25434 0.00305 0.00092 0.07034 0.07039 -1.18395 D7 0.95857 0.00086 -0.00016 -0.02835 -0.03007 0.92850 D8 -3.05545 -0.00969 0.00091 -0.13266 -0.13399 3.09374 D9 -1.18611 0.00235 0.00101 -0.05378 -0.05391 -1.24002 D10 0.05301 -0.00133 -0.00042 0.04227 0.04181 0.09482 D11 -3.10441 -0.00352 -0.00032 0.00461 0.00412 -3.10029 D12 -3.11412 0.00072 -0.00017 0.04662 0.04623 -3.06788 D13 0.01165 -0.00147 -0.00007 0.00896 0.00855 0.02020 D14 -0.02421 0.00145 0.00021 -0.00524 -0.00503 -0.02924 D15 3.11217 0.00218 0.00028 -0.00874 -0.00820 3.10397 D16 3.14038 -0.00031 -0.00002 -0.00872 -0.00864 3.13174 D17 -0.00642 0.00041 0.00006 -0.01223 -0.01181 -0.01824 D18 -2.81044 -0.00214 0.00013 -0.01384 -0.01378 -2.82421 D19 -0.55288 -0.00960 0.00023 -0.06538 -0.06543 -0.61831 D20 1.49359 -0.00501 -0.00052 -0.04049 -0.04043 1.45316 D21 0.34712 0.00000 0.00003 0.02400 0.02375 0.37087 D22 2.60467 -0.00746 0.00014 -0.02755 -0.02791 2.57676 D23 -1.63204 -0.00287 -0.00061 -0.00266 -0.00291 -1.63495 D24 -0.00984 0.00158 0.00004 0.00088 0.00099 -0.00885 D25 -3.13894 0.00086 0.00000 0.00400 0.00381 -3.13513 D26 3.11574 -0.00046 0.00014 -0.03674 -0.03551 3.08023 D27 -0.01336 -0.00118 0.00009 -0.03362 -0.03269 -0.04605 D28 1.15964 -0.00522 0.00136 -0.03646 -0.03439 1.12525 D29 3.09658 -0.00196 0.00051 -0.02608 -0.02519 3.07139 D30 -2.87548 -0.00468 0.00109 -0.05033 -0.04936 -2.92484 D31 -0.93855 -0.00143 0.00024 -0.03995 -0.04015 -0.97870 D32 -0.82042 -0.00879 0.00091 -0.07983 -0.07862 -0.89904 D33 1.11651 -0.00554 0.00006 -0.06946 -0.06941 1.04710 D34 -0.00073 0.00053 -0.00001 0.00554 0.00534 0.00460 D35 -3.14140 -0.00018 -0.00003 0.00341 0.00319 -3.13821 D36 3.13568 0.00125 0.00007 0.00205 0.00217 3.13785 D37 -0.00499 0.00054 0.00005 -0.00008 0.00002 -0.00496 D38 0.00260 -0.00062 0.00001 -0.00769 -0.00748 -0.00487 D39 -3.13475 -0.00058 -0.00002 -0.00135 -0.00143 -3.13618 D40 3.13167 0.00010 0.00005 -0.01085 -0.01034 3.12133 D41 -0.00569 0.00014 0.00003 -0.00451 -0.00429 -0.00998 D42 0.00274 -0.00044 -0.00002 0.00454 0.00432 0.00706 D43 -3.13978 0.00027 0.00000 0.00667 0.00647 -3.13331 D44 3.14010 -0.00048 0.00000 -0.00179 -0.00171 3.13838 D45 -0.00242 0.00023 0.00002 0.00035 0.00043 -0.00199 D46 -1.40457 0.00669 -0.00072 0.07743 0.07493 -1.32965 D47 2.95638 0.00550 -0.00113 0.08605 0.08468 3.04106 Item Value Threshold Converged? Maximum Force 0.053443 0.000450 NO RMS Force 0.008095 0.000300 NO Maximum Displacement 0.234328 0.001800 NO RMS Displacement 0.053060 0.001200 NO Predicted change in Energy=-1.165118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589774 0.643038 -0.065169 2 6 0 -1.701066 -0.366595 -0.113831 3 6 0 -1.519397 -1.763736 -0.001188 4 6 0 -0.175765 -2.348748 0.300759 5 1 0 -3.146643 1.220374 -0.388388 6 1 0 -0.744998 1.460270 0.654082 7 6 0 -2.994732 0.143849 -0.309505 8 6 0 -2.628395 -2.612298 -0.111182 9 1 0 -0.053611 -3.413857 0.068839 10 6 0 -3.905866 -2.092870 -0.319346 11 6 0 -4.091194 -0.710752 -0.414695 12 1 0 -2.488605 -3.688573 -0.018221 13 1 0 -4.761569 -2.763066 -0.398211 14 1 0 -5.089338 -0.303632 -0.569508 15 16 0 1.057848 -1.254770 -0.575571 16 8 0 0.679104 0.069463 0.364067 17 8 0 2.382814 -1.732338 -0.228855 18 1 0 -0.426277 1.135421 -1.060489 19 1 0 -0.037571 -2.306112 1.414310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502230 0.000000 3 C 2.580862 1.413398 0.000000 4 C 3.042382 2.535223 1.496248 0.000000 5 H 2.641092 2.164150 3.420930 4.694643 0.000000 6 H 1.099675 2.200271 3.379835 3.867490 2.629105 7 C 2.468342 1.404426 2.431162 3.812090 1.090049 8 C 3.841263 2.429635 1.400726 2.500909 3.877473 9 H 4.094365 3.468902 2.208242 1.096889 5.590349 10 C 4.306537 2.807740 2.429976 3.789941 3.399819 11 C 3.770259 2.433449 2.809609 4.304125 2.149910 12 H 4.729758 3.415391 2.155146 2.691860 4.966668 13 H 5.395955 3.897515 3.415840 4.657232 4.298357 14 H 4.625648 3.419356 3.898637 5.392872 2.475775 15 S 2.564536 2.934905 2.689081 1.867229 4.882533 16 O 1.457149 2.466524 2.885729 2.565649 4.065356 17 O 3.808607 4.307733 3.908973 2.684545 6.270475 18 H 1.122424 2.185704 3.274468 3.749025 2.803450 19 H 3.345336 2.977273 2.119815 1.122902 5.035092 6 7 8 9 10 6 H 0.000000 7 C 2.778987 0.000000 8 C 4.551771 2.787450 0.000000 9 H 4.957584 4.631480 2.702668 0.000000 10 C 4.854219 2.415196 1.394657 4.090912 0.000000 11 C 4.129485 1.394143 2.418218 4.882894 1.397744 12 H 5.477476 3.876656 1.089289 2.451988 2.155359 13 H 5.922561 3.402901 2.157672 4.775618 1.089776 14 H 4.845804 2.157595 3.405326 5.953112 2.159760 15 S 3.483352 4.295385 3.955620 2.512422 5.040488 16 O 2.011596 3.735813 4.284536 3.571771 5.115142 17 O 4.555824 5.696015 5.089243 2.975281 6.299656 18 H 1.773940 2.853797 4.449259 4.702148 4.804029 19 H 3.906921 4.209352 3.022125 1.742885 4.244377 11 12 13 14 15 11 C 0.000000 12 H 3.404835 0.000000 13 H 2.159090 2.483408 0.000000 14 H 1.089039 4.304132 2.487085 0.000000 15 S 5.180200 4.337207 6.014319 6.220338 0.000000 16 O 4.896013 4.929843 6.181036 5.855398 1.667321 17 O 6.556749 5.253756 7.220339 7.615137 1.450454 18 H 4.154157 5.348873 5.867842 4.904700 2.854958 19 H 4.724647 3.157675 5.080373 5.784964 2.502976 16 17 18 19 16 O 0.000000 17 O 2.549642 0.000000 18 H 2.094634 4.099592 0.000000 19 H 2.694437 2.981186 4.256744 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 0.338578 1.739437 0.112875 2 6 0 -0.777201 0.734356 0.073544 3 6 0 -0.598862 -0.664503 0.168835 4 6 0 0.747641 -1.257390 0.441183 5 1 0 -2.221370 2.329229 -0.159490 6 1 0 0.199081 2.549856 0.842974 7 6 0 -2.072164 1.251417 -0.094185 8 6 0 -1.712815 -1.507906 0.069774 9 1 0 0.861686 -2.320515 0.196388 10 6 0 -2.991770 -0.981793 -0.110636 11 6 0 -3.173521 0.401882 -0.188725 12 1 0 -1.575481 -2.585568 0.149370 13 1 0 -3.851249 -1.648068 -0.181223 14 1 0 -4.172683 0.814146 -0.321842 15 16 0 1.969816 -0.158992 -0.445585 16 8 0 1.612614 1.156960 0.513914 17 8 0 3.298847 -0.644829 -0.127062 18 1 0 0.486449 2.241337 -0.880134 19 1 0 0.905507 -1.226591 1.552507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266435 0.6883187 0.5581838 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 339.9639388756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.007087 0.001394 -0.009319 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669679414347E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9980 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 0.017464837 -0.006015357 -0.004754044 2 6 -0.003524729 -0.000568462 -0.000256541 3 6 0.009323817 0.002682960 0.001215323 4 6 -0.002262569 0.011797969 0.003407507 5 1 -0.000031723 0.000068100 0.000284054 6 1 -0.001285851 -0.000381536 0.006186913 7 6 0.000550216 0.000316928 -0.001286778 8 6 -0.001503676 -0.002717859 -0.000010077 9 1 0.000076772 0.001966076 -0.004364812 10 6 -0.001263388 -0.000701619 0.000145691 11 6 -0.001457848 -0.000206769 -0.000171176 12 1 -0.000466142 -0.000397995 -0.000412842 13 1 0.000290045 -0.000095582 -0.000167726 14 1 0.000207626 0.000071338 0.000115349 15 16 -0.012100959 -0.030088210 -0.011921660 16 8 -0.015798557 0.029368450 0.009358229 17 8 0.009212100 -0.001461247 0.004728599 18 1 -0.001244141 -0.004406680 0.003909088 19 1 0.003814169 0.000769495 -0.006005096 ------------------------------------------------------------------- Cartesian Forces: Max 0.030088210 RMS 0.007606924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023038122 RMS 0.003729614 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.16D-02 DEPred=-1.17D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1296D+00 Trust test= 9.94D-01 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.01357 0.01642 0.01781 0.02063 Eigenvalues --- 0.02073 0.02087 0.02123 0.02125 0.02144 Eigenvalues --- 0.03229 0.05716 0.05955 0.06458 0.07548 Eigenvalues --- 0.07875 0.09230 0.11369 0.11486 0.12049 Eigenvalues --- 0.14494 0.15999 0.15999 0.16000 0.16002 Eigenvalues --- 0.17008 0.20108 0.22000 0.22606 0.24029 Eigenvalues --- 0.24598 0.28582 0.30187 0.31239 0.32223 Eigenvalues --- 0.32272 0.32818 0.33207 0.34805 0.34897 Eigenvalues --- 0.34903 0.34968 0.36274 0.39809 0.41340 Eigenvalues --- 0.43834 0.44711 0.45699 0.46323 0.47036 Eigenvalues --- 0.61622 RFO step: Lambda=-5.89509700D-03 EMin= 8.99678937D-03 Quartic linear search produced a step of 0.20919. Iteration 1 RMS(Cart)= 0.03006564 RMS(Int)= 0.00112808 Iteration 2 RMS(Cart)= 0.00116260 RMS(Int)= 0.00033481 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00033481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83880 0.00173 -0.00361 0.00392 -0.00001 2.83879 R2 2.07808 0.00394 0.00608 0.01634 0.02242 2.10051 R3 2.75361 -0.01459 0.01623 -0.08252 -0.06657 2.68705 R4 2.12107 -0.00558 0.00212 -0.01865 -0.01653 2.10454 R5 2.67093 -0.00229 -0.00452 -0.01151 -0.01608 2.65486 R6 2.65398 0.00077 -0.00139 0.00120 -0.00022 2.65376 R7 2.82750 -0.00642 -0.00558 -0.02684 -0.03213 2.79537 R8 2.64699 0.00410 -0.00231 0.00968 0.00739 2.65438 R9 2.07282 -0.00098 -0.00567 -0.00542 -0.01109 2.06173 R10 3.52855 -0.01355 0.00191 -0.03366 -0.03141 3.49714 R11 2.12198 -0.00546 -0.00650 -0.02129 -0.02779 2.09418 R12 2.05989 0.00005 -0.00013 0.00013 0.00000 2.05990 R13 2.63455 0.00171 0.00027 0.00461 0.00486 2.63941 R14 2.63552 0.00076 0.00051 0.00242 0.00297 2.63849 R15 2.05846 0.00030 -0.00034 0.00089 0.00055 2.05901 R16 2.64135 0.00080 -0.00169 0.00198 0.00030 2.64166 R17 2.05938 -0.00016 -0.00019 -0.00057 -0.00076 2.05861 R18 2.05799 -0.00018 -0.00008 -0.00062 -0.00070 2.05729 R19 3.15078 0.02304 0.02042 0.04619 0.06653 3.21731 R20 2.74096 0.01003 -0.01198 0.01623 0.00425 2.74521 A1 2.00010 -0.00207 -0.01820 -0.03733 -0.05519 1.94491 A2 1.97053 0.00356 -0.00025 0.02628 0.02506 1.99558 A3 1.95397 -0.00260 -0.00219 -0.01125 -0.01401 1.93996 A4 1.79546 -0.00280 0.00144 -0.01779 -0.01668 1.77878 A5 1.84891 0.00344 0.01125 0.03822 0.04904 1.89796 A6 1.88289 0.00064 0.01125 0.00401 0.01562 1.89850 A7 2.17328 -0.00252 -0.00418 -0.01514 -0.01978 2.15350 A8 2.02824 0.00225 0.00235 0.01388 0.01651 2.04476 A9 2.08148 0.00028 0.00184 0.00130 0.00332 2.08479 A10 2.11530 0.00042 0.00617 -0.00132 0.00504 2.12035 A11 2.08382 0.00011 -0.00157 0.00181 0.00008 2.08390 A12 2.08284 -0.00052 -0.00483 0.00012 -0.00488 2.07796 A13 2.02305 -0.00064 -0.00141 -0.01144 -0.01330 2.00975 A14 1.84367 0.00294 0.01058 0.01089 0.02175 1.86542 A15 1.87108 0.00185 0.00342 0.04264 0.04610 1.91718 A16 1.97807 -0.00440 -0.01403 -0.04038 -0.05476 1.92330 A17 1.80579 0.00203 0.00327 0.02718 0.02950 1.83530 A18 1.94106 -0.00169 -0.00116 -0.02626 -0.02882 1.91224 A19 2.09139 -0.00016 -0.00033 -0.00023 -0.00054 2.09085 A20 2.10851 0.00029 0.00008 0.00015 0.00016 2.10866 A21 2.08326 -0.00012 0.00025 0.00014 0.00042 2.08367 A22 2.10749 -0.00020 0.00152 -0.00138 0.00017 2.10767 A23 2.08318 0.00068 -0.00121 0.00474 0.00351 2.08669 A24 2.09241 -0.00047 -0.00032 -0.00326 -0.00360 2.08880 A25 2.09429 -0.00045 -0.00043 -0.00180 -0.00221 2.09208 A26 2.09554 -0.00001 0.00035 -0.00072 -0.00039 2.09514 A27 2.09331 0.00046 0.00007 0.00258 0.00263 2.09595 A28 2.09060 -0.00001 -0.00148 -0.00013 -0.00163 2.08897 A29 2.09717 -0.00014 0.00099 -0.00091 0.00008 2.09726 A30 2.09541 0.00015 0.00049 0.00105 0.00155 2.09696 A31 1.62158 -0.00171 -0.01169 -0.00561 -0.01834 1.60324 A32 1.87383 0.00093 0.00128 0.00247 0.00368 1.87751 A33 1.91165 -0.00060 0.00553 -0.01723 -0.01170 1.89995 A34 1.92243 -0.00343 0.01486 0.01439 0.02912 1.95155 D1 -2.24000 0.00059 0.01497 0.06189 0.07656 -2.16344 D2 0.92212 0.00013 0.01407 0.05975 0.07374 0.99586 D3 -0.19191 -0.00194 0.00274 0.03128 0.03387 -0.15803 D4 2.97021 -0.00240 0.00185 0.02914 0.03106 3.00127 D5 1.93712 -0.00043 0.01562 0.04753 0.06256 1.99967 D6 -1.18395 -0.00089 0.01473 0.04540 0.05974 -1.12421 D7 0.92850 -0.00178 -0.00629 -0.04139 -0.04837 0.88014 D8 3.09374 -0.00417 -0.02803 -0.08408 -0.11298 2.98076 D9 -1.24002 -0.00133 -0.01128 -0.04774 -0.05966 -1.29968 D10 0.09482 -0.00197 0.00875 -0.01108 -0.00216 0.09265 D11 -3.10029 -0.00155 0.00086 0.00237 0.00347 -3.09682 D12 -3.06788 -0.00147 0.00967 -0.00875 0.00085 -3.06703 D13 0.02020 -0.00105 0.00179 0.00470 0.00648 0.02668 D14 -0.02924 0.00045 -0.00105 -0.00615 -0.00732 -0.03656 D15 3.10397 0.00116 -0.00172 0.00270 0.00089 3.10486 D16 3.13174 0.00004 -0.00181 -0.00796 -0.00972 3.12201 D17 -0.01824 0.00076 -0.00247 0.00090 -0.00151 -0.01975 D18 -2.82421 0.00095 -0.00288 0.03204 0.02938 -2.79483 D19 -0.61831 -0.00292 -0.01369 -0.02039 -0.03402 -0.65233 D20 1.45316 -0.00248 -0.00846 -0.02439 -0.03228 1.42088 D21 0.37087 0.00051 0.00497 0.01854 0.02362 0.39449 D22 2.57676 -0.00336 -0.00584 -0.03389 -0.03978 2.53698 D23 -1.63495 -0.00292 -0.00061 -0.03789 -0.03804 -1.67299 D24 -0.00885 0.00067 0.00021 -0.00624 -0.00609 -0.01494 D25 -3.13513 -0.00002 0.00080 -0.01426 -0.01356 3.13449 D26 3.08023 0.00111 -0.00743 0.00692 -0.00029 3.07994 D27 -0.04605 0.00042 -0.00684 -0.00111 -0.00776 -0.05381 D28 1.12525 0.00027 -0.00719 -0.00153 -0.00855 1.11670 D29 3.07139 -0.00081 -0.00527 -0.02139 -0.02684 3.04456 D30 -2.92484 -0.00134 -0.01032 -0.03586 -0.04613 -2.97097 D31 -0.97870 -0.00242 -0.00840 -0.05573 -0.06442 -1.04312 D32 -0.89904 -0.00274 -0.01645 -0.04505 -0.06068 -0.95973 D33 1.04710 -0.00382 -0.01452 -0.06492 -0.07897 0.96813 D34 0.00460 -0.00008 0.00112 -0.00507 -0.00403 0.00057 D35 -3.13821 -0.00033 0.00067 -0.00331 -0.00269 -3.14090 D36 3.13785 0.00063 0.00045 0.00374 0.00414 -3.14119 D37 -0.00496 0.00039 0.00000 0.00550 0.00548 0.00052 D38 -0.00487 0.00002 -0.00156 0.00212 0.00062 -0.00426 D39 -3.13618 -0.00036 -0.00030 -0.00393 -0.00421 -3.14039 D40 3.12133 0.00072 -0.00216 0.01025 0.00816 3.12948 D41 -0.00998 0.00034 -0.00090 0.00421 0.00333 -0.00665 D42 0.00706 -0.00032 0.00090 0.00352 0.00440 0.01147 D43 -3.13331 -0.00008 0.00135 0.00177 0.00306 -3.13025 D44 3.13838 0.00005 -0.00036 0.00954 0.00922 -3.13559 D45 -0.00199 0.00030 0.00009 0.00779 0.00788 0.00589 D46 -1.32965 0.00116 0.01567 0.02875 0.04401 -1.28564 D47 3.04106 0.00094 0.01771 0.03140 0.04905 3.09012 Item Value Threshold Converged? Maximum Force 0.023038 0.000450 NO RMS Force 0.003730 0.000300 NO Maximum Displacement 0.124634 0.001800 NO RMS Displacement 0.030073 0.001200 NO Predicted change in Energy=-3.294865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578139 0.633670 -0.069844 2 6 0 -1.703550 -0.360220 -0.117886 3 6 0 -1.516183 -1.746923 0.007290 4 6 0 -0.188454 -2.322615 0.313687 5 1 0 -3.151962 1.222322 -0.399514 6 1 0 -0.744495 1.397829 0.720035 7 6 0 -2.997692 0.146180 -0.319961 8 6 0 -2.622623 -2.605042 -0.104181 9 1 0 -0.070796 -3.377350 0.060671 10 6 0 -3.903943 -2.093857 -0.319507 11 6 0 -4.094446 -0.712725 -0.421087 12 1 0 -2.479274 -3.681392 -0.014168 13 1 0 -4.753971 -2.770029 -0.403029 14 1 0 -5.093033 -0.308646 -0.578392 15 16 0 1.061450 -1.304317 -0.594916 16 8 0 0.674811 0.082069 0.314501 17 8 0 2.378911 -1.772319 -0.200434 18 1 0 -0.456929 1.151110 -1.048535 19 1 0 0.005285 -2.262677 1.403167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502223 0.000000 3 C 2.559902 1.404891 0.000000 4 C 3.006421 2.516498 1.479245 0.000000 5 H 2.660781 2.163713 3.414334 4.675213 0.000000 6 H 1.111541 2.170861 3.315565 3.783650 2.660843 7 C 2.480814 1.404308 2.426067 3.793188 1.090050 8 C 3.830189 2.425718 1.404636 2.485872 3.875066 9 H 4.045084 3.435234 2.179515 1.091020 5.555388 10 C 4.308445 2.808536 2.434862 3.775993 3.401312 11 C 3.781609 2.435688 2.810785 4.288172 2.152475 12 H 4.715631 3.412138 2.161059 2.683584 4.964616 13 H 5.397568 3.897890 3.420288 4.643038 4.301780 14 H 4.640134 3.421012 3.899425 5.376501 2.478632 15 S 2.592248 2.960422 2.683793 1.850608 4.916800 16 O 1.421924 2.457474 2.870548 2.554943 4.056375 17 O 3.814443 4.320569 3.900712 2.675538 6.292699 18 H 1.113675 2.168938 3.261194 3.740922 2.772995 19 H 3.301359 2.975409 2.128225 1.108194 5.036178 6 7 8 9 10 6 H 0.000000 7 C 2.779409 0.000000 8 C 4.497741 2.785042 0.000000 9 H 4.867336 4.596397 2.671228 0.000000 10 C 4.822305 2.416414 1.396229 4.060160 0.000000 11 C 4.120530 1.396716 2.418172 4.849956 1.397904 12 H 5.417287 3.874607 1.089579 2.428747 2.154804 13 H 5.891367 3.405244 2.158511 4.745101 1.089372 14 H 4.848479 2.159654 3.406058 5.920152 2.160540 15 S 3.506013 4.319280 3.937651 2.451374 5.035310 16 O 1.977400 3.727456 4.274217 3.547948 5.108973 17 O 4.544531 5.709885 5.071295 2.940299 6.292202 18 H 1.808702 2.827752 4.437422 4.678289 4.789906 19 H 3.798440 4.217776 3.048806 1.746591 4.275298 11 12 13 14 15 11 C 0.000000 12 H 3.404020 0.000000 13 H 2.160508 2.481137 0.000000 14 H 1.088669 4.304126 2.490807 0.000000 15 S 5.192635 4.304008 6.000353 6.234524 0.000000 16 O 4.890665 4.921374 6.174219 5.849610 1.702527 17 O 6.563214 5.223142 7.205169 7.623328 1.452703 18 H 4.135107 5.339745 5.852912 4.883173 2.922391 19 H 4.747426 3.192903 5.115688 5.808413 2.454847 16 17 18 19 16 O 0.000000 17 O 2.570578 0.000000 18 H 2.069190 4.160252 0.000000 19 H 2.670449 2.906215 4.228289 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 0.334037 1.740959 0.116110 2 6 0 -0.786572 0.741332 0.075437 3 6 0 -0.589500 -0.645666 0.180872 4 6 0 0.746413 -1.217390 0.457697 5 1 0 -2.248237 2.318843 -0.162574 6 1 0 0.177050 2.494775 0.917758 7 6 0 -2.086738 1.242729 -0.098488 8 6 0 -1.692972 -1.508676 0.078076 9 1 0 0.865495 -2.268377 0.190166 10 6 0 -2.980570 -1.002267 -0.109258 11 6 0 -3.180344 0.378865 -0.191115 12 1 0 -1.542211 -2.585184 0.152805 13 1 0 -3.828189 -1.682219 -0.186317 14 1 0 -4.183675 0.779098 -0.326540 15 16 0 1.974981 -0.181347 -0.459900 16 8 0 1.596386 1.191979 0.472429 17 8 0 3.301546 -0.646489 -0.093550 18 1 0 0.435636 2.270608 -0.858273 19 1 0 0.958449 -1.169231 1.544351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4289453 0.6886011 0.5584848 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 340.3038339537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004251 -0.000075 -0.002257 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.706212398826E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9979 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 0.000801381 0.002666138 -0.000576201 2 6 -0.004813326 0.001477007 -0.001684684 3 6 -0.003110576 -0.001638806 0.001034713 4 6 0.008943907 0.005778781 -0.003136303 5 1 0.000026712 -0.000099089 -0.000075836 6 1 -0.000272944 0.001037776 0.000871663 7 6 -0.001878517 -0.000294844 -0.001027650 8 6 -0.003093227 -0.001475678 -0.000716733 9 1 -0.000706694 -0.004818832 -0.001887974 10 6 0.001327428 -0.001358315 0.000204426 11 6 0.001170677 0.001657779 0.000038777 12 1 -0.000243571 0.000076923 0.000039367 13 1 0.000199190 0.000007592 0.000042472 14 1 0.000224074 0.000110801 0.000092791 15 16 -0.010061955 -0.013176909 -0.006106079 16 8 0.004646892 0.011070154 0.005877570 17 8 0.006113444 -0.000175167 0.003803228 18 1 -0.000395092 -0.000654526 0.001459808 19 1 0.001122198 -0.000190783 0.001746645 ------------------------------------------------------------------- Cartesian Forces: Max 0.013176909 RMS 0.003691612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011160080 RMS 0.002001781 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.65D-03 DEPred=-3.29D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.4270D+00 9.3753D-01 Trust test= 1.11D+00 RLast= 3.13D-01 DXMaxT set to 9.38D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01356 0.01640 0.01780 0.02063 Eigenvalues --- 0.02074 0.02087 0.02123 0.02125 0.02144 Eigenvalues --- 0.02814 0.05546 0.06094 0.06614 0.07513 Eigenvalues --- 0.07752 0.09623 0.11473 0.11568 0.12284 Eigenvalues --- 0.14491 0.15995 0.16000 0.16000 0.16001 Eigenvalues --- 0.18271 0.19532 0.22000 0.22629 0.24006 Eigenvalues --- 0.24597 0.28509 0.29890 0.31630 0.32211 Eigenvalues --- 0.32442 0.33205 0.34803 0.34884 0.34902 Eigenvalues --- 0.34965 0.35271 0.37223 0.40285 0.41253 Eigenvalues --- 0.43563 0.45029 0.45697 0.46324 0.47481 Eigenvalues --- 0.54734 RFO step: Lambda=-1.59918469D-03 EMin= 8.39182325D-03 Quartic linear search produced a step of 0.15924. Iteration 1 RMS(Cart)= 0.02002665 RMS(Int)= 0.00042303 Iteration 2 RMS(Cart)= 0.00048966 RMS(Int)= 0.00015727 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83879 0.00557 0.00000 0.01992 0.01984 2.85863 R2 2.10051 0.00137 0.00357 0.00689 0.01046 2.11097 R3 2.68705 0.00375 -0.01060 0.01501 0.00425 2.69130 R4 2.10454 -0.00163 -0.00263 -0.00718 -0.00981 2.09473 R5 2.65486 0.00488 -0.00256 0.01060 0.00808 2.66294 R6 2.65376 0.00042 -0.00004 0.00125 0.00119 2.65494 R7 2.79537 0.00592 -0.00512 0.01589 0.01093 2.80630 R8 2.65438 0.00233 0.00118 0.00694 0.00812 2.66250 R9 2.06173 0.00502 -0.00177 0.01599 0.01422 2.07595 R10 3.49714 -0.00506 -0.00500 -0.01806 -0.02310 3.47404 R11 2.09418 0.00190 -0.00443 0.00401 -0.00041 2.09377 R12 2.05990 -0.00010 0.00000 -0.00032 -0.00032 2.05958 R13 2.63941 -0.00137 0.00077 -0.00328 -0.00251 2.63690 R14 2.63849 -0.00129 0.00047 -0.00310 -0.00261 2.63588 R15 2.05901 -0.00010 0.00009 -0.00030 -0.00022 2.05879 R16 2.64166 0.00147 0.00005 0.00302 0.00309 2.64475 R17 2.05861 -0.00016 -0.00012 -0.00061 -0.00073 2.05789 R18 2.05729 -0.00018 -0.00011 -0.00065 -0.00076 2.05653 R19 3.21731 0.01116 0.01059 0.02236 0.03300 3.25031 R20 2.74521 0.00663 0.00068 0.01443 0.01511 2.76032 A1 1.94491 0.00105 -0.00879 -0.00386 -0.01252 1.93239 A2 1.99558 0.00094 0.00399 0.01541 0.01885 2.01444 A3 1.93996 -0.00156 -0.00223 -0.00857 -0.01075 1.92921 A4 1.77878 -0.00066 -0.00266 0.00127 -0.00101 1.77777 A5 1.89796 -0.00001 0.00781 0.00287 0.01055 1.90850 A6 1.89850 0.00032 0.00249 -0.00661 -0.00401 1.89449 A7 2.15350 -0.00029 -0.00315 -0.00096 -0.00440 2.14910 A8 2.04476 0.00055 0.00263 0.00138 0.00420 2.04895 A9 2.08479 -0.00027 0.00053 -0.00046 0.00017 2.08496 A10 2.12035 -0.00017 0.00080 0.00026 0.00091 2.12125 A11 2.08390 -0.00073 0.00001 -0.00132 -0.00139 2.08251 A12 2.07796 0.00092 -0.00078 0.00206 0.00125 2.07921 A13 2.00975 -0.00079 -0.00212 -0.01285 -0.01501 1.99474 A14 1.86542 0.00029 0.00346 0.00378 0.00723 1.87265 A15 1.91718 0.00030 0.00734 0.01110 0.01845 1.93563 A16 1.92330 0.00019 -0.00872 -0.00275 -0.01147 1.91183 A17 1.83530 0.00022 0.00470 0.00469 0.00926 1.84455 A18 1.91224 -0.00022 -0.00459 -0.00388 -0.00887 1.90337 A19 2.09085 0.00008 -0.00009 0.00038 0.00031 2.09117 A20 2.10866 -0.00016 0.00002 -0.00085 -0.00088 2.10778 A21 2.08367 0.00008 0.00007 0.00047 0.00056 2.08423 A22 2.10767 -0.00048 0.00003 -0.00193 -0.00190 2.10577 A23 2.08669 0.00047 0.00056 0.00287 0.00342 2.09011 A24 2.08880 0.00001 -0.00057 -0.00093 -0.00151 2.08729 A25 2.09208 0.00071 -0.00035 0.00186 0.00153 2.09361 A26 2.09514 -0.00048 -0.00006 -0.00194 -0.00202 2.09313 A27 2.09595 -0.00023 0.00042 0.00009 0.00049 2.09644 A28 2.08897 0.00093 -0.00026 0.00277 0.00250 2.09147 A29 2.09726 -0.00066 0.00001 -0.00281 -0.00279 2.09447 A30 2.09696 -0.00027 0.00025 0.00004 0.00029 2.09724 A31 1.60324 0.00274 -0.00292 0.02195 0.01860 1.62184 A32 1.87751 0.00012 0.00059 0.00271 0.00357 1.88108 A33 1.89995 -0.00259 -0.00186 -0.02644 -0.02825 1.87170 A34 1.95155 -0.00244 0.00464 0.00259 0.00642 1.95796 D1 -2.16344 -0.00091 0.01219 0.03274 0.04509 -2.11835 D2 0.99586 -0.00072 0.01174 0.03535 0.04732 1.04319 D3 -0.15803 -0.00043 0.00539 0.04163 0.04723 -0.11080 D4 3.00127 -0.00024 0.00495 0.04425 0.04947 3.05073 D5 1.99967 -0.00054 0.00996 0.03772 0.04758 2.04725 D6 -1.12421 -0.00034 0.00951 0.04034 0.04981 -1.07440 D7 0.88014 -0.00293 -0.00770 -0.05673 -0.06452 0.81562 D8 2.98076 -0.00161 -0.01799 -0.05273 -0.07073 2.91004 D9 -1.29968 -0.00181 -0.00950 -0.05147 -0.06090 -1.36058 D10 0.09265 -0.00098 -0.00034 -0.02457 -0.02469 0.06796 D11 -3.09682 -0.00033 0.00055 0.00011 0.00082 -3.09600 D12 -3.06703 -0.00118 0.00014 -0.02723 -0.02693 -3.09396 D13 0.02668 -0.00052 0.00103 -0.00255 -0.00142 0.02526 D14 -0.03656 0.00006 -0.00117 0.00062 -0.00063 -0.03719 D15 3.10486 0.00029 0.00014 0.00342 0.00343 3.10829 D16 3.12201 0.00025 -0.00155 0.00313 0.00157 3.12358 D17 -0.01975 0.00048 -0.00024 0.00594 0.00563 -0.01412 D18 -2.79483 0.00002 0.00468 0.01601 0.02071 -2.77412 D19 -0.65233 -0.00003 -0.00542 0.00681 0.00155 -0.65078 D20 1.42088 0.00004 -0.00514 0.01041 0.00544 1.42632 D21 0.39449 -0.00059 0.00376 -0.00850 -0.00468 0.38980 D22 2.53698 -0.00064 -0.00634 -0.01770 -0.02384 2.51314 D23 -1.67299 -0.00057 -0.00606 -0.01410 -0.01996 -1.69294 D24 -0.01494 0.00022 -0.00097 -0.00265 -0.00368 -0.01862 D25 3.13449 0.00002 -0.00216 -0.00409 -0.00626 3.12823 D26 3.07994 0.00084 -0.00005 0.02138 0.02121 3.10114 D27 -0.05381 0.00063 -0.00124 0.01994 0.01862 -0.03519 D28 1.11670 0.00050 -0.00136 -0.00383 -0.00532 1.11138 D29 3.04456 -0.00127 -0.00427 -0.02375 -0.02816 3.01640 D30 -2.97097 -0.00016 -0.00735 -0.01900 -0.02636 -2.99733 D31 -1.04312 -0.00193 -0.01026 -0.03893 -0.04920 -1.09232 D32 -0.95973 0.00009 -0.00966 -0.01713 -0.02665 -0.98637 D33 0.96813 -0.00168 -0.01257 -0.03706 -0.04949 0.91864 D34 0.00057 -0.00013 -0.00064 -0.00407 -0.00472 -0.00415 D35 -3.14090 -0.00019 -0.00043 -0.00411 -0.00452 3.13776 D36 -3.14119 0.00011 0.00066 -0.00127 -0.00067 3.14132 D37 0.00052 0.00005 0.00087 -0.00132 -0.00048 0.00004 D38 -0.00426 0.00014 0.00010 0.00456 0.00466 0.00040 D39 -3.14039 -0.00004 -0.00067 0.00147 0.00082 -3.13957 D40 3.12948 0.00035 0.00130 0.00602 0.00726 3.13674 D41 -0.00665 0.00016 0.00053 0.00292 0.00342 -0.00323 D42 0.01147 -0.00016 0.00070 -0.00114 -0.00041 0.01105 D43 -3.13025 -0.00010 0.00049 -0.00110 -0.00061 -3.13086 D44 -3.13559 0.00002 0.00147 0.00195 0.00343 -3.13216 D45 0.00589 0.00008 0.00125 0.00199 0.00323 0.00912 D46 -1.28564 0.00077 0.00701 0.03473 0.04178 -1.24386 D47 3.09012 0.00002 0.00781 0.02771 0.03578 3.12590 Item Value Threshold Converged? Maximum Force 0.011160 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.074774 0.001800 NO RMS Displacement 0.019938 0.001200 NO Predicted change in Energy=-9.151501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573465 0.641921 -0.061078 2 6 0 -1.709276 -0.355870 -0.112783 3 6 0 -1.520624 -1.745528 0.025117 4 6 0 -0.184142 -2.322681 0.318402 5 1 0 -3.157292 1.222383 -0.423733 6 1 0 -0.734966 1.382365 0.759604 7 6 0 -3.002354 0.147388 -0.333059 8 6 0 -2.629274 -2.607178 -0.091261 9 1 0 -0.080651 -3.382655 0.049045 10 6 0 -3.906857 -2.095484 -0.318327 11 6 0 -4.095927 -0.713534 -0.433122 12 1 0 -2.489530 -3.683640 0.001663 13 1 0 -4.755734 -2.772152 -0.404457 14 1 0 -5.092696 -0.310016 -0.600307 15 16 0 1.055263 -1.329238 -0.607124 16 8 0 0.699777 0.101730 0.278501 17 8 0 2.383248 -1.775550 -0.193726 18 1 0 -0.482719 1.178182 -1.026958 19 1 0 0.042186 -2.265374 1.401500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512722 0.000000 3 C 2.569913 1.409168 0.000000 4 C 3.014041 2.525926 1.485028 0.000000 5 H 2.672941 2.164330 3.418866 4.685922 0.000000 6 H 1.117075 2.175270 3.307634 3.771662 2.700657 7 C 2.493599 1.404935 2.430421 3.803678 1.089881 8 C 3.844985 2.432128 1.408932 2.495483 3.880062 9 H 4.056132 3.440934 2.180431 1.098548 5.558382 10 C 4.321002 2.810314 2.436088 3.783603 3.403115 11 C 3.792546 2.434470 2.811970 4.296069 2.151487 12 H 4.731355 3.419934 2.166935 2.695802 4.969500 13 H 5.409730 3.899282 3.421173 4.650162 4.302522 14 H 4.649774 3.418672 3.900198 5.384121 2.474917 15 S 2.614649 2.972287 2.684813 1.838383 4.928491 16 O 1.424172 2.483151 2.899439 2.580828 4.077497 17 O 3.821507 4.332527 3.910117 2.674531 6.303815 18 H 1.108483 2.166443 3.276002 3.762338 2.742112 19 H 3.312179 3.001146 2.146403 1.107975 5.072729 6 7 8 9 10 6 H 0.000000 7 C 2.803592 0.000000 8 C 4.497647 2.790214 0.000000 9 H 4.861937 4.598212 2.667682 0.000000 10 C 4.828898 2.418433 1.394850 4.053593 0.000000 11 C 4.136598 1.395385 2.419469 4.845527 1.399540 12 H 5.414552 3.879665 1.089464 2.428072 2.152545 13 H 5.897595 3.406340 2.155722 4.736537 1.088986 14 H 4.868606 2.156426 3.406542 5.914674 2.161856 15 S 3.525004 4.326638 3.933836 2.436674 5.029232 16 O 1.982416 3.752581 4.307841 3.578080 5.138582 17 O 4.539220 5.720298 5.082075 2.951699 6.299468 18 H 1.815798 2.809376 4.451088 4.703262 4.789965 19 H 3.784441 4.254332 3.079264 1.758562 4.310638 11 12 13 14 15 11 C 0.000000 12 H 3.404568 0.000000 13 H 2.161961 2.476171 0.000000 14 H 1.088268 4.303508 2.492792 0.000000 15 S 5.190773 4.298766 5.990890 6.231875 0.000000 16 O 4.916283 4.957554 6.203888 5.873209 1.719991 17 O 6.569999 5.236693 7.211289 7.629078 1.460697 18 H 4.121468 5.359353 5.852462 4.862989 2.971331 19 H 4.785188 3.221895 5.151538 5.847878 2.436647 16 17 18 19 16 O 0.000000 17 O 2.565395 0.000000 18 H 2.064284 4.199115 0.000000 19 H 2.701247 2.874934 4.246294 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 0.336427 1.751461 0.133030 2 6 0 -0.793423 0.746717 0.085541 3 6 0 -0.593238 -0.643477 0.199734 4 6 0 0.751790 -1.215627 0.462132 5 1 0 -2.256927 2.319324 -0.177870 6 1 0 0.183792 2.478662 0.967139 7 6 0 -2.093336 1.244212 -0.105682 8 6 0 -1.697923 -1.510962 0.089146 9 1 0 0.857801 -2.270799 0.175459 10 6 0 -2.982513 -1.004826 -0.108999 11 6 0 -3.182678 0.377320 -0.200199 12 1 0 -1.549477 -2.587680 0.163815 13 1 0 -3.828193 -1.686003 -0.190946 14 1 0 -4.184777 0.776354 -0.344759 15 16 0 1.968852 -0.200192 -0.469159 16 8 0 1.618756 1.215152 0.443311 17 8 0 3.306527 -0.643337 -0.084604 18 1 0 0.407385 2.302436 -0.826202 19 1 0 0.995870 -1.172641 1.542033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4064085 0.6864270 0.5560566 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 339.7103708528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001586 -0.000578 0.000211 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716912699178E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9979 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 -0.003127812 -0.001468977 0.002877305 2 6 0.001992958 -0.000836012 -0.000382957 3 6 -0.002743426 -0.000123108 0.000349250 4 6 0.004595281 0.003926386 -0.003910389 5 1 0.000184230 0.000006730 -0.000154430 6 1 0.000350751 -0.000643848 -0.001426085 7 6 0.000450298 -0.000340399 0.000000165 8 6 0.000928856 0.001212275 0.000020283 9 1 -0.001144825 -0.002156862 -0.000019767 10 6 0.000892656 0.000031071 -0.000016420 11 6 0.000787549 0.000263961 0.000098368 12 1 0.000238026 0.000319879 0.000260193 13 1 -0.000169730 0.000083075 0.000064425 14 1 -0.000157709 -0.000059038 -0.000035668 15 16 -0.003180620 -0.005985441 -0.002544774 16 8 0.001007665 0.004569477 0.001418546 17 8 -0.000331365 0.001330893 0.001579436 18 1 0.000231998 0.000570899 0.000015121 19 1 -0.000804781 -0.000700960 0.001807397 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985441 RMS 0.001792037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606421 RMS 0.000847056 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.07D-03 DEPred=-9.15D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.5767D+00 6.4637D-01 Trust test= 1.17D+00 RLast= 2.15D-01 DXMaxT set to 9.38D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.01354 0.01622 0.01764 0.02065 Eigenvalues --- 0.02077 0.02087 0.02122 0.02125 0.02144 Eigenvalues --- 0.02515 0.05127 0.06109 0.06691 0.07490 Eigenvalues --- 0.07837 0.10181 0.11335 0.11813 0.12504 Eigenvalues --- 0.14715 0.15996 0.16000 0.16000 0.16049 Eigenvalues --- 0.17821 0.20147 0.22000 0.22649 0.24076 Eigenvalues --- 0.24689 0.28998 0.29991 0.31634 0.32420 Eigenvalues --- 0.32448 0.33554 0.34158 0.34806 0.34901 Eigenvalues --- 0.34946 0.34969 0.37736 0.40538 0.41964 Eigenvalues --- 0.43407 0.45229 0.45751 0.46629 0.47879 Eigenvalues --- 0.54235 RFO step: Lambda=-5.14456468D-04 EMin= 7.27892200D-03 Quartic linear search produced a step of 0.30942. Iteration 1 RMS(Cart)= 0.01897319 RMS(Int)= 0.00033253 Iteration 2 RMS(Cart)= 0.00039549 RMS(Int)= 0.00014371 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85863 -0.00214 0.00614 -0.00972 -0.00362 2.85501 R2 2.11097 -0.00153 0.00324 -0.00398 -0.00075 2.11022 R3 2.69130 -0.00049 0.00131 -0.00855 -0.00733 2.68396 R4 2.09473 0.00028 -0.00304 -0.00031 -0.00334 2.09139 R5 2.66294 -0.00122 0.00250 -0.00663 -0.00412 2.65882 R6 2.65494 -0.00112 0.00037 -0.00331 -0.00297 2.65197 R7 2.80630 -0.00010 0.00338 -0.00491 -0.00143 2.80486 R8 2.66250 -0.00228 0.00251 -0.00622 -0.00372 2.65878 R9 2.07595 0.00198 0.00440 0.00609 0.01049 2.08645 R10 3.47404 -0.00277 -0.00715 -0.01179 -0.01900 3.45504 R11 2.09377 0.00157 -0.00013 0.00330 0.00318 2.09694 R12 2.05958 -0.00001 -0.00010 -0.00002 -0.00012 2.05946 R13 2.63690 -0.00087 -0.00078 -0.00167 -0.00243 2.63446 R14 2.63588 -0.00070 -0.00081 -0.00155 -0.00233 2.63356 R15 2.05879 -0.00026 -0.00007 -0.00091 -0.00098 2.05781 R16 2.64475 -0.00032 0.00096 -0.00080 0.00020 2.64494 R17 2.05789 0.00008 -0.00023 0.00022 -0.00001 2.05788 R18 2.05653 0.00013 -0.00023 0.00042 0.00018 2.05671 R19 3.25031 0.00361 0.01021 0.01231 0.02258 3.27290 R20 2.76032 -0.00026 0.00467 -0.00092 0.00375 2.76407 A1 1.93239 0.00074 -0.00387 -0.00155 -0.00536 1.92704 A2 2.01444 0.00006 0.00583 0.00677 0.01208 2.02652 A3 1.92921 -0.00013 -0.00333 -0.00088 -0.00405 1.92516 A4 1.77777 -0.00015 -0.00031 0.00140 0.00142 1.77919 A5 1.90850 -0.00044 0.00326 -0.00230 0.00089 1.90939 A6 1.89449 -0.00012 -0.00124 -0.00369 -0.00488 1.88962 A7 2.14910 0.00142 -0.00136 0.00534 0.00367 2.15277 A8 2.04895 -0.00155 0.00130 -0.00603 -0.00451 2.04444 A9 2.08496 0.00013 0.00005 0.00084 0.00095 2.08591 A10 2.12125 -0.00020 0.00028 -0.00112 -0.00106 2.12019 A11 2.08251 0.00037 -0.00043 0.00186 0.00140 2.08391 A12 2.07921 -0.00017 0.00039 -0.00066 -0.00018 2.07903 A13 1.99474 -0.00042 -0.00465 -0.01093 -0.01551 1.97923 A14 1.87265 -0.00072 0.00224 -0.00160 0.00059 1.87325 A15 1.93563 -0.00080 0.00571 -0.00474 0.00089 1.93653 A16 1.91183 0.00105 -0.00355 0.00872 0.00521 1.91704 A17 1.84455 -0.00032 0.00286 -0.00237 0.00043 1.84499 A18 1.90337 0.00135 -0.00274 0.01227 0.00939 1.91275 A19 2.09117 -0.00008 0.00010 -0.00101 -0.00089 2.09028 A20 2.10778 -0.00017 -0.00027 -0.00073 -0.00107 2.10671 A21 2.08423 0.00025 0.00017 0.00175 0.00195 2.08618 A22 2.10577 -0.00004 -0.00059 -0.00056 -0.00118 2.10459 A23 2.09011 -0.00030 0.00106 -0.00203 -0.00096 2.08916 A24 2.08729 0.00034 -0.00047 0.00258 0.00213 2.08942 A25 2.09361 -0.00007 0.00047 -0.00038 0.00011 2.09373 A26 2.09313 0.00020 -0.00062 0.00138 0.00075 2.09388 A27 2.09644 -0.00013 0.00015 -0.00101 -0.00086 2.09558 A28 2.09147 -0.00021 0.00077 -0.00085 -0.00008 2.09139 A29 2.09447 0.00022 -0.00086 0.00134 0.00047 2.09494 A30 2.09724 -0.00001 0.00009 -0.00048 -0.00040 2.09685 A31 1.62184 0.00084 0.00576 0.00671 0.01227 1.63410 A32 1.88108 -0.00035 0.00110 -0.00264 -0.00130 1.87978 A33 1.87170 -0.00177 -0.00874 -0.02333 -0.03198 1.83972 A34 1.95796 -0.00156 0.00199 0.00303 0.00417 1.96213 D1 -2.11835 -0.00031 0.01395 0.03108 0.04521 -2.07314 D2 1.04319 -0.00034 0.01464 0.02254 0.03738 1.08057 D3 -0.11080 0.00006 0.01461 0.03612 0.05098 -0.05982 D4 3.05073 0.00002 0.01531 0.02757 0.04315 3.09388 D5 2.04725 -0.00016 0.01472 0.03561 0.05033 2.09758 D6 -1.07440 -0.00020 0.01541 0.02706 0.04250 -1.03190 D7 0.81562 -0.00121 -0.01996 -0.03847 -0.05840 0.75722 D8 2.91004 -0.00038 -0.02188 -0.03592 -0.05770 2.85233 D9 -1.36058 -0.00099 -0.01884 -0.03929 -0.05794 -1.41852 D10 0.06796 -0.00046 -0.00764 -0.02037 -0.02783 0.04013 D11 -3.09600 -0.00035 0.00025 -0.01641 -0.01607 -3.11207 D12 -3.09396 -0.00045 -0.00833 -0.01173 -0.01989 -3.11385 D13 0.02526 -0.00033 -0.00044 -0.00777 -0.00812 0.01714 D14 -0.03719 0.00022 -0.00020 0.01273 0.01247 -0.02473 D15 3.10829 0.00027 0.00106 0.01202 0.01297 3.12126 D16 3.12358 0.00017 0.00048 0.00445 0.00492 3.12849 D17 -0.01412 0.00022 0.00174 0.00375 0.00542 -0.00870 D18 -2.77412 -0.00067 0.00641 -0.00171 0.00468 -2.76944 D19 -0.65078 -0.00013 0.00048 0.00120 0.00180 -0.64898 D20 1.42632 0.00062 0.00168 0.01240 0.01407 1.44039 D21 0.38980 -0.00079 -0.00145 -0.00569 -0.00708 0.38273 D22 2.51314 -0.00025 -0.00738 -0.00278 -0.00995 2.50319 D23 -1.69294 0.00049 -0.00617 0.00842 0.00232 -1.69062 D24 -0.01862 0.00022 -0.00114 0.00603 0.00483 -0.01379 D25 3.12823 0.00019 -0.00194 0.00823 0.00629 3.13452 D26 3.10114 0.00033 0.00656 0.00988 0.01631 3.11745 D27 -0.03519 0.00030 0.00576 0.01209 0.01776 -0.01742 D28 1.11138 0.00031 -0.00165 -0.00013 -0.00194 1.10944 D29 3.01640 -0.00132 -0.00871 -0.02297 -0.03178 2.98462 D30 -2.99733 -0.00001 -0.00816 -0.00917 -0.01740 -3.01473 D31 -1.09232 -0.00165 -0.01522 -0.03201 -0.04724 -1.13956 D32 -0.98637 0.00093 -0.00824 -0.00041 -0.00868 -0.99505 D33 0.91864 -0.00070 -0.01531 -0.02325 -0.03852 0.88012 D34 -0.00415 0.00002 -0.00146 0.00223 0.00077 -0.00338 D35 3.13776 -0.00006 -0.00140 -0.00077 -0.00214 3.13561 D36 3.14132 0.00007 -0.00021 0.00154 0.00128 -3.14059 D37 0.00004 -0.00001 -0.00015 -0.00146 -0.00164 -0.00159 D38 0.00040 0.00001 0.00144 -0.00010 0.00134 0.00174 D39 -3.13957 -0.00001 0.00025 0.00132 0.00160 -3.13797 D40 3.13674 0.00004 0.00225 -0.00231 -0.00013 3.13662 D41 -0.00323 0.00002 0.00106 -0.00089 0.00013 -0.00310 D42 0.01105 -0.00014 -0.00013 -0.00407 -0.00416 0.00689 D43 -3.13086 -0.00006 -0.00019 -0.00107 -0.00125 -3.13210 D44 -3.13216 -0.00012 0.00106 -0.00549 -0.00442 -3.13658 D45 0.00912 -0.00004 0.00100 -0.00249 -0.00151 0.00761 D46 -1.24386 0.00018 0.01293 0.01930 0.03232 -1.21154 D47 3.12590 0.00055 0.01107 0.02361 0.03490 -3.12239 Item Value Threshold Converged? Maximum Force 0.003606 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.067987 0.001800 NO RMS Displacement 0.018988 0.001200 NO Predicted change in Energy=-3.168238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575926 0.641806 -0.049725 2 6 0 -1.706130 -0.358690 -0.114359 3 6 0 -1.520534 -1.745664 0.032168 4 6 0 -0.182626 -2.323039 0.314470 5 1 0 -3.145106 1.220144 -0.449418 6 1 0 -0.734228 1.354107 0.795581 7 6 0 -2.994853 0.145552 -0.347511 8 6 0 -2.628162 -2.606188 -0.078338 9 1 0 -0.098803 -3.389575 0.041500 10 6 0 -3.902819 -2.094557 -0.314252 11 6 0 -4.088463 -0.713488 -0.445354 12 1 0 -2.489039 -3.681001 0.027636 13 1 0 -4.753624 -2.769499 -0.394661 14 1 0 -5.083974 -0.310118 -0.620823 15 16 0 1.042408 -1.343885 -0.625390 16 8 0 0.709205 0.114818 0.246841 17 8 0 2.374643 -1.761668 -0.189441 18 1 0 -0.508542 1.206898 -0.998907 19 1 0 0.051539 -2.270884 1.397882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510804 0.000000 3 C 2.568852 1.406988 0.000000 4 C 3.012910 2.522623 1.484269 0.000000 5 H 2.663628 2.162321 3.415725 4.681235 0.000000 6 H 1.116680 2.169391 3.287804 3.749284 2.716671 7 C 2.487197 1.403363 2.427854 3.800104 1.089820 8 C 3.842129 2.429545 1.406966 2.493014 3.878885 9 H 4.060541 3.434248 2.173441 1.104100 5.547114 10 C 4.315770 2.806890 2.432492 3.779859 3.402887 11 C 3.785665 2.431245 2.808501 4.292267 2.151482 12 H 4.727858 3.416263 2.164151 2.691816 4.967819 13 H 5.404548 3.895868 3.418084 4.647174 4.302044 14 H 4.642716 3.415947 3.896832 5.380506 2.475943 15 S 2.625521 2.964157 2.676281 1.828329 4.913297 16 O 1.420292 2.487673 2.911909 2.596744 4.069672 17 O 3.808158 4.315865 3.901508 2.666212 6.279046 18 H 1.106714 2.160488 3.287076 3.780428 2.693248 19 H 3.312558 3.005455 2.147660 1.109655 5.081174 6 7 8 9 10 6 H 0.000000 7 C 2.806722 0.000000 8 C 4.476009 2.789085 0.000000 9 H 4.845092 4.586454 2.650606 0.000000 10 C 4.813001 2.417354 1.393619 4.034126 0.000000 11 C 4.131073 1.394097 2.418573 4.828650 1.399643 12 H 5.387152 3.878027 1.088948 2.407976 2.152317 13 H 5.880166 3.404853 2.155069 4.716153 1.088982 14 H 4.867868 2.155635 3.405473 5.896920 2.161790 15 S 3.529129 4.312206 3.919919 2.435560 5.011545 16 O 1.980012 3.751565 4.318290 3.602195 5.144602 17 O 4.510365 5.700347 5.074802 2.970075 6.287521 18 H 1.814605 2.780739 4.458684 4.730528 4.784294 19 H 3.757759 4.262167 3.077735 1.764609 4.312708 11 12 13 14 15 11 C 0.000000 12 H 3.404117 0.000000 13 H 2.161525 2.477402 0.000000 14 H 1.088365 4.303143 2.491754 0.000000 15 S 5.172587 4.284818 5.973241 6.212991 0.000000 16 O 4.917605 4.968405 6.210742 5.873188 1.731942 17 O 6.552550 5.233198 7.202085 7.610786 1.462683 18 H 4.100017 5.372868 5.847869 4.835170 3.008564 19 H 4.791933 3.212560 5.152808 5.856046 2.436140 16 17 18 19 16 O 0.000000 17 O 2.546611 0.000000 18 H 2.056073 4.216678 0.000000 19 H 2.729284 2.859319 4.260664 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 0.336644 1.750793 0.155734 2 6 0 -0.788721 0.744894 0.090516 3 6 0 -0.592977 -0.643360 0.209045 4 6 0 0.752430 -1.217725 0.460119 5 1 0 -2.241700 2.320885 -0.193624 6 1 0 0.187484 2.446810 1.016133 7 6 0 -2.083767 1.245550 -0.113506 8 6 0 -1.697280 -1.508352 0.100150 9 1 0 0.838055 -2.278657 0.166640 10 6 0 -2.978348 -1.000174 -0.106717 11 6 0 -3.173865 0.381897 -0.209932 12 1 0 -1.550410 -2.584047 0.184502 13 1 0 -3.826450 -1.678627 -0.186142 14 1 0 -4.174268 0.782411 -0.362648 15 16 0 1.957081 -0.214523 -0.480726 16 8 0 1.629217 1.226233 0.422796 17 8 0 3.298301 -0.632124 -0.073075 18 1 0 0.386014 2.333266 -0.784002 19 1 0 1.003148 -1.183678 1.540543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3998868 0.6894967 0.5580666 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 339.8905436733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 -0.000353 0.000612 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720664097931E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9979 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 -0.003389292 -0.000255625 0.002719303 2 6 0.002798113 -0.000403016 0.000198461 3 6 -0.001504667 0.000108463 0.000129347 4 6 0.002770572 0.000461103 -0.002605952 5 1 -0.000065053 0.000160411 -0.000157166 6 1 0.000238579 0.000015480 -0.001122586 7 6 -0.000711765 0.000733057 -0.000133725 8 6 0.000226175 -0.000106170 0.000124088 9 1 -0.000166643 -0.000118966 0.000840596 10 6 -0.000440832 0.000045147 -0.000129311 11 6 -0.000428540 -0.000076605 0.000092748 12 1 0.000048941 -0.000115488 0.000155112 13 1 -0.000208197 0.000014587 0.000011088 14 1 -0.000185834 -0.000076377 -0.000134674 15 16 0.000282878 -0.001041018 0.000663330 16 8 0.001968781 -0.000974402 -0.000715322 17 8 -0.001051359 0.000886313 0.000020010 18 1 0.000443362 0.001450143 -0.000969673 19 1 -0.000625220 -0.000707036 0.001014325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389292 RMS 0.001040882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765191 RMS 0.000479469 Search for a local minimum. Step number 7 out of a maximum of 111 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 5 6 7 DE= -3.75D-04 DEPred=-3.17D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.5767D+00 5.6614D-01 Trust test= 1.18D+00 RLast= 1.89D-01 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00607 0.01343 0.01591 0.01766 0.02064 Eigenvalues --- 0.02065 0.02087 0.02123 0.02125 0.02146 Eigenvalues --- 0.02506 0.04853 0.06082 0.06837 0.07564 Eigenvalues --- 0.07752 0.09854 0.11242 0.11951 0.12406 Eigenvalues --- 0.14848 0.15997 0.16000 0.16008 0.16040 Eigenvalues --- 0.18182 0.20338 0.22000 0.22668 0.24223 Eigenvalues --- 0.24668 0.29072 0.30803 0.31561 0.32228 Eigenvalues --- 0.32475 0.33544 0.34715 0.34851 0.34927 Eigenvalues --- 0.34947 0.35087 0.38295 0.40452 0.41775 Eigenvalues --- 0.43464 0.45156 0.46041 0.46658 0.49505 Eigenvalues --- 0.55383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.12865203D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23910 -0.23910 Iteration 1 RMS(Cart)= 0.01061822 RMS(Int)= 0.00010041 Iteration 2 RMS(Cart)= 0.00011071 RMS(Int)= 0.00005402 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85501 -0.00059 -0.00087 -0.00044 -0.00132 2.85368 R2 2.11022 -0.00087 -0.00018 -0.00270 -0.00288 2.10734 R3 2.68396 0.00177 -0.00175 0.00569 0.00390 2.68787 R4 2.09139 0.00160 -0.00080 0.00453 0.00373 2.09512 R5 2.65882 0.00042 -0.00099 0.00189 0.00090 2.65972 R6 2.65197 0.00149 -0.00071 0.00467 0.00395 2.65592 R7 2.80486 0.00152 -0.00034 0.00540 0.00509 2.80995 R8 2.65878 0.00036 -0.00089 0.00242 0.00153 2.66031 R9 2.08645 -0.00011 0.00251 -0.00010 0.00241 2.08886 R10 3.45504 -0.00057 -0.00454 -0.00341 -0.00795 3.44709 R11 2.09694 0.00083 0.00076 0.00255 0.00331 2.10025 R12 2.05946 0.00018 -0.00003 0.00065 0.00062 2.06008 R13 2.63446 0.00060 -0.00058 0.00183 0.00126 2.63572 R14 2.63356 0.00075 -0.00056 0.00195 0.00140 2.63496 R15 2.05781 0.00014 -0.00023 0.00062 0.00039 2.05820 R16 2.64494 0.00013 0.00005 0.00069 0.00076 2.64570 R17 2.05788 0.00015 0.00000 0.00049 0.00049 2.05837 R18 2.05671 0.00016 0.00004 0.00049 0.00054 2.05725 R19 3.27290 -0.00029 0.00540 -0.00049 0.00492 3.27782 R20 2.76407 -0.00120 0.00090 -0.00057 0.00033 2.76440 A1 1.92704 0.00066 -0.00128 0.00490 0.00364 1.93067 A2 2.02652 -0.00066 0.00289 -0.00008 0.00256 2.02908 A3 1.92516 0.00056 -0.00097 0.00475 0.00386 1.92902 A4 1.77919 0.00030 0.00034 0.00145 0.00188 1.78107 A5 1.90939 -0.00071 0.00021 -0.00713 -0.00694 1.90245 A6 1.88962 -0.00022 -0.00117 -0.00490 -0.00603 1.88359 A7 2.15277 0.00072 0.00088 0.00331 0.00404 2.15681 A8 2.04444 -0.00048 -0.00108 -0.00199 -0.00297 2.04148 A9 2.08591 -0.00025 0.00023 -0.00128 -0.00103 2.08488 A10 2.12019 -0.00033 -0.00025 -0.00171 -0.00204 2.11816 A11 2.08391 0.00004 0.00033 0.00017 0.00049 2.08440 A12 2.07903 0.00029 -0.00004 0.00153 0.00156 2.08060 A13 1.97923 0.00019 -0.00371 0.00054 -0.00315 1.97608 A14 1.87325 -0.00001 0.00014 0.00062 0.00073 1.87398 A15 1.93653 -0.00075 0.00021 -0.00511 -0.00494 1.93159 A16 1.91704 0.00038 0.00125 0.00493 0.00619 1.92323 A17 1.84499 -0.00048 0.00010 -0.00710 -0.00706 1.83793 A18 1.91275 0.00071 0.00224 0.00650 0.00873 1.92149 A19 2.09028 0.00005 -0.00021 0.00033 0.00013 2.09041 A20 2.10671 0.00003 -0.00026 0.00058 0.00030 2.10701 A21 2.08618 -0.00008 0.00047 -0.00090 -0.00042 2.08576 A22 2.10459 0.00016 -0.00028 0.00057 0.00026 2.10485 A23 2.08916 -0.00014 -0.00023 -0.00020 -0.00042 2.08874 A24 2.08942 -0.00003 0.00051 -0.00037 0.00015 2.08958 A25 2.09373 0.00005 0.00003 0.00002 0.00006 2.09379 A26 2.09388 0.00011 0.00018 0.00082 0.00099 2.09487 A27 2.09558 -0.00017 -0.00021 -0.00084 -0.00105 2.09453 A28 2.09139 -0.00004 -0.00002 0.00003 0.00002 2.09141 A29 2.09494 0.00016 0.00011 0.00087 0.00099 2.09592 A30 2.09685 -0.00012 -0.00009 -0.00091 -0.00100 2.09585 A31 1.63410 0.00031 0.00293 0.00470 0.00758 1.64169 A32 1.87978 0.00021 -0.00031 0.00249 0.00229 1.88207 A33 1.83972 -0.00058 -0.00765 -0.00744 -0.01505 1.82467 A34 1.96213 0.00049 0.00100 0.00482 0.00551 1.96764 D1 -2.07314 -0.00013 0.01081 0.01219 0.02305 -2.05009 D2 1.08057 -0.00011 0.00894 0.00837 0.01736 1.09793 D3 -0.05982 0.00031 0.01219 0.01751 0.02977 -0.03005 D4 3.09388 0.00032 0.01032 0.01370 0.02408 3.11797 D5 2.09758 -0.00003 0.01203 0.01478 0.02681 2.12439 D6 -1.03190 -0.00002 0.01016 0.01097 0.02112 -1.01078 D7 0.75722 -0.00050 -0.01396 -0.01818 -0.03213 0.72509 D8 2.85233 0.00017 -0.01380 -0.01120 -0.02497 2.82736 D9 -1.41852 -0.00058 -0.01385 -0.02044 -0.03422 -1.45274 D10 0.04013 -0.00002 -0.00666 -0.00955 -0.01617 0.02396 D11 -3.11207 -0.00010 -0.00384 -0.01036 -0.01420 -3.12626 D12 -3.11385 -0.00003 -0.00476 -0.00566 -0.01036 -3.12421 D13 0.01714 -0.00011 -0.00194 -0.00647 -0.00839 0.00875 D14 -0.02473 0.00010 0.00298 0.00835 0.01131 -0.01342 D15 3.12126 0.00005 0.00310 0.00726 0.01033 3.13159 D16 3.12849 0.00011 0.00118 0.00466 0.00583 3.13432 D17 -0.00870 0.00006 0.00130 0.00357 0.00485 -0.00386 D18 -2.76944 -0.00052 0.00112 -0.00397 -0.00285 -2.77229 D19 -0.64898 0.00007 0.00043 0.00302 0.00347 -0.64552 D20 1.44039 0.00050 0.00336 0.00836 0.01168 1.45208 D21 0.38273 -0.00044 -0.00169 -0.00316 -0.00482 0.37791 D22 2.50319 0.00015 -0.00238 0.00383 0.00150 2.50469 D23 -1.69062 0.00058 0.00055 0.00917 0.00972 -1.68090 D24 -0.01379 0.00009 0.00116 0.00483 0.00598 -0.00781 D25 3.13452 0.00012 0.00150 0.00501 0.00652 3.14104 D26 3.11745 0.00000 0.00390 0.00402 0.00789 3.12534 D27 -0.01742 0.00004 0.00425 0.00420 0.00843 -0.00900 D28 1.10944 -0.00024 -0.00046 -0.00237 -0.00290 1.10655 D29 2.98462 -0.00071 -0.00760 -0.00820 -0.01582 2.96880 D30 -3.01473 0.00022 -0.00416 0.00173 -0.00247 -3.01720 D31 -1.13956 -0.00025 -0.01130 -0.00409 -0.01539 -1.15495 D32 -0.99505 0.00026 -0.00208 -0.00030 -0.00240 -0.99745 D33 0.88012 -0.00021 -0.00921 -0.00613 -0.01532 0.86480 D34 -0.00338 0.00002 0.00018 0.00106 0.00124 -0.00214 D35 3.13561 0.00005 -0.00051 0.00231 0.00180 3.13742 D36 -3.14059 -0.00003 0.00031 -0.00003 0.00026 -3.14033 D37 -0.00159 0.00000 -0.00039 0.00122 0.00082 -0.00077 D38 0.00174 -0.00001 0.00032 -0.00024 0.00009 0.00183 D39 -3.13797 -0.00001 0.00038 -0.00105 -0.00067 -3.13864 D40 3.13662 -0.00004 -0.00003 -0.00041 -0.00045 3.13616 D41 -0.00310 -0.00004 0.00003 -0.00123 -0.00120 -0.00430 D42 0.00689 -0.00005 -0.00100 -0.00273 -0.00372 0.00317 D43 -3.13210 -0.00007 -0.00030 -0.00399 -0.00429 -3.13639 D44 -3.13658 -0.00005 -0.00106 -0.00191 -0.00296 -3.13955 D45 0.00761 -0.00008 -0.00036 -0.00317 -0.00353 0.00408 D46 -1.21154 0.00016 0.00773 0.00972 0.01752 -1.19402 D47 -3.12239 -0.00006 0.00835 0.00685 0.01529 -3.10710 Item Value Threshold Converged? Maximum Force 0.001765 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.043284 0.001800 NO RMS Displacement 0.010629 0.001200 NO Predicted change in Energy=-8.517896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577549 0.643441 -0.042031 2 6 0 -1.703326 -0.360306 -0.116413 3 6 0 -1.520231 -1.747794 0.032939 4 6 0 -0.178485 -2.325973 0.309500 5 1 0 -3.141528 1.219146 -0.465959 6 1 0 -0.730499 1.342423 0.813306 7 6 0 -2.992769 0.144784 -0.356236 8 6 0 -2.630448 -2.607118 -0.071033 9 1 0 -0.100878 -3.395339 0.040640 10 6 0 -3.904844 -2.094443 -0.310455 11 6 0 -4.087916 -0.713636 -0.451803 12 1 0 -2.493300 -3.681532 0.043342 13 1 0 -4.757765 -2.767641 -0.386459 14 1 0 -5.082792 -0.310887 -0.633942 15 16 0 1.040148 -1.349613 -0.633403 16 8 0 0.716122 0.118979 0.230832 17 8 0 2.375216 -1.750218 -0.189493 18 1 0 -0.516886 1.229803 -0.981017 19 1 0 0.052696 -2.279007 1.395582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510104 0.000000 3 C 2.571434 1.407463 0.000000 4 C 3.016661 2.523962 1.486963 0.000000 5 H 2.661792 2.164550 3.417636 4.684958 0.000000 6 H 1.115156 2.170267 3.283610 3.743751 2.732174 7 C 2.486096 1.405452 2.429336 3.803687 1.090149 8 C 3.844655 2.431004 1.407775 2.497192 3.880396 9 H 4.067653 3.435685 2.174633 1.105375 5.549385 10 C 4.317285 2.809193 2.434022 3.784666 3.403926 11 C 3.785795 2.433844 2.810242 4.296843 2.152092 12 H 4.731045 3.417619 2.164790 2.695691 4.969531 13 H 5.406322 3.898433 3.420176 4.652874 4.302675 14 H 4.643093 3.419220 3.898880 5.385432 2.477444 15 S 2.634185 2.961867 2.675463 1.824120 4.910496 16 O 1.422358 2.490788 2.919808 2.604669 4.071529 17 O 3.803968 4.309489 3.901793 2.664935 6.271205 18 H 1.108690 2.164169 3.301650 3.797827 2.674723 19 H 3.317325 3.008513 2.147809 1.111407 5.089742 6 7 8 9 10 6 H 0.000000 7 C 2.814256 0.000000 8 C 4.471101 2.790265 0.000000 9 H 4.841470 4.588356 2.651884 0.000000 10 C 4.811586 2.418287 1.394361 4.035561 0.000000 11 C 4.135230 1.394763 2.419602 4.830166 1.400044 12 H 5.379632 3.879410 1.089154 2.409480 2.153249 13 H 5.878004 3.405633 2.156557 4.718370 1.089241 14 H 4.875491 2.157070 3.406396 5.898166 2.161776 15 S 3.532028 4.309811 3.920569 2.437473 5.011189 16 O 1.982122 3.755156 4.326923 3.613045 5.152238 17 O 4.496166 5.695095 5.079861 2.981682 6.290650 18 H 1.810499 2.774458 4.474057 4.754870 4.793593 19 H 3.750626 4.268312 3.075367 1.762286 4.313554 11 12 13 14 15 11 C 0.000000 12 H 3.405346 0.000000 13 H 2.161459 2.479461 0.000000 14 H 1.088650 4.304117 2.490487 0.000000 15 S 5.170540 4.287317 5.973909 6.210422 0.000000 16 O 4.923213 4.977894 6.219089 5.878778 1.734548 17 O 6.550983 5.242770 7.207868 7.608619 1.462856 18 H 4.099912 5.392285 5.858166 4.831323 3.032916 19 H 4.796653 3.205890 5.153151 5.862226 2.440414 16 17 18 19 16 O 0.000000 17 O 2.534396 0.000000 18 H 2.054950 4.227445 0.000000 19 H 2.747201 2.861150 4.276025 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 0.336629 1.751615 0.170129 2 6 0 -0.785544 0.744112 0.092152 3 6 0 -0.593937 -0.645188 0.210816 4 6 0 0.754384 -1.222285 0.455868 5 1 0 -2.235952 2.323266 -0.204275 6 1 0 0.193204 2.432540 1.041532 7 6 0 -2.080691 1.247652 -0.118416 8 6 0 -1.701649 -1.507629 0.105937 9 1 0 0.832863 -2.285651 0.164412 10 6 0 -2.981778 -0.996442 -0.104299 11 6 0 -3.173214 0.386020 -0.215096 12 1 0 -1.557927 -2.583444 0.196617 13 1 0 -3.832658 -1.672108 -0.181263 14 1 0 -4.172506 0.787511 -0.374402 15 16 0 1.954435 -0.221297 -0.485044 16 8 0 1.636582 1.228065 0.413275 17 8 0 3.297752 -0.624249 -0.069021 18 1 0 0.380684 2.356991 -0.757649 19 1 0 1.001437 -1.196004 1.539150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3957706 0.6892062 0.5577623 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 339.7671553208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000134 0.000473 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721684043162E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 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 -0.001451719 -0.000674370 0.001336859 2 6 0.001056312 -0.000238932 0.000114513 3 6 -0.000706150 0.000267286 0.000055992 4 6 -0.000136369 -0.000016446 -0.001121563 5 1 0.000035601 -0.000101647 -0.000030355 6 1 0.000017839 0.000003978 -0.000402632 7 6 -0.000097633 -0.000394810 0.000024923 8 6 0.000257913 0.000605644 0.000033207 9 1 0.000083852 0.000594954 0.000550288 10 6 0.000373273 0.000086333 0.000001953 11 6 0.000441840 0.000097135 0.000127232 12 1 0.000026680 0.000058787 0.000035310 13 1 0.000023033 0.000025353 0.000049892 14 1 0.000035274 -0.000028879 -0.000046797 15 16 0.000869937 0.000751774 0.001337673 16 8 0.000148157 -0.001643198 -0.001433035 17 8 -0.000870323 0.000307624 -0.000311994 18 1 0.000195993 0.000654347 -0.000465603 19 1 -0.000303510 -0.000354931 0.000144138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643198 RMS 0.000576808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001519193 RMS 0.000316226 Search for a local minimum. Step number 8 out of a maximum of 111 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 5 6 7 8 DE= -1.02D-04 DEPred=-8.52D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 1.5767D+00 2.9892D-01 Trust test= 1.20D+00 RLast= 9.96D-02 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00523 0.01335 0.01578 0.01765 0.02054 Eigenvalues --- 0.02065 0.02087 0.02122 0.02125 0.02146 Eigenvalues --- 0.02518 0.04632 0.05984 0.06697 0.07453 Eigenvalues --- 0.07733 0.09710 0.11209 0.11778 0.12282 Eigenvalues --- 0.14762 0.15999 0.16000 0.16020 0.16050 Eigenvalues --- 0.18824 0.20228 0.22001 0.22667 0.23948 Eigenvalues --- 0.24650 0.28983 0.30440 0.31209 0.31788 Eigenvalues --- 0.32456 0.33625 0.34819 0.34908 0.34943 Eigenvalues --- 0.34980 0.35783 0.38414 0.40760 0.41600 Eigenvalues --- 0.43572 0.45353 0.45967 0.46682 0.50786 Eigenvalues --- 0.61073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.74680537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23441 -0.21233 -0.02208 Iteration 1 RMS(Cart)= 0.00509418 RMS(Int)= 0.00002816 Iteration 2 RMS(Cart)= 0.00002789 RMS(Int)= 0.00001885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85368 -0.00108 -0.00039 -0.00285 -0.00325 2.85043 R2 2.10734 -0.00031 -0.00069 -0.00098 -0.00167 2.10567 R3 2.68787 0.00018 0.00075 -0.00003 0.00071 2.68858 R4 2.09512 0.00075 0.00080 0.00198 0.00278 2.09790 R5 2.65972 -0.00079 0.00012 -0.00149 -0.00138 2.65834 R6 2.65592 -0.00038 0.00086 -0.00101 -0.00015 2.65577 R7 2.80995 -0.00039 0.00116 -0.00100 0.00018 2.81013 R8 2.66031 -0.00087 0.00028 -0.00183 -0.00156 2.65875 R9 2.08886 -0.00070 0.00080 -0.00198 -0.00118 2.08768 R10 3.44709 -0.00017 -0.00228 -0.00067 -0.00295 3.44414 R11 2.10025 0.00006 0.00085 0.00034 0.00119 2.10144 R12 2.06008 -0.00010 0.00014 -0.00038 -0.00023 2.05985 R13 2.63572 -0.00058 0.00024 -0.00152 -0.00128 2.63444 R14 2.63496 -0.00050 0.00028 -0.00140 -0.00112 2.63384 R15 2.05820 -0.00005 0.00007 -0.00015 -0.00008 2.05812 R16 2.64570 -0.00033 0.00018 -0.00064 -0.00045 2.64525 R17 2.05837 -0.00004 0.00011 -0.00017 -0.00005 2.05832 R18 2.05725 -0.00004 0.00013 -0.00017 -0.00004 2.05721 R19 3.27782 -0.00152 0.00165 -0.00321 -0.00156 3.27626 R20 2.76440 -0.00097 0.00016 -0.00095 -0.00079 2.76361 A1 1.93067 0.00016 0.00073 0.00203 0.00278 1.93345 A2 2.02908 -0.00043 0.00087 -0.00098 -0.00021 2.02887 A3 1.92902 0.00035 0.00082 0.00192 0.00276 1.93179 A4 1.78107 0.00030 0.00047 0.00139 0.00188 1.78295 A5 1.90245 -0.00028 -0.00161 -0.00291 -0.00453 1.89793 A6 1.88359 -0.00012 -0.00152 -0.00180 -0.00330 1.88030 A7 2.15681 0.00030 0.00103 0.00146 0.00243 2.15925 A8 2.04148 -0.00022 -0.00079 -0.00087 -0.00163 2.03985 A9 2.08488 -0.00009 -0.00022 -0.00057 -0.00079 2.08409 A10 2.11816 -0.00005 -0.00050 -0.00027 -0.00080 2.11736 A11 2.08440 0.00019 0.00015 0.00072 0.00086 2.08527 A12 2.08060 -0.00014 0.00036 -0.00045 -0.00007 2.08053 A13 1.97608 0.00022 -0.00108 0.00189 0.00081 1.97689 A14 1.87398 0.00011 0.00018 0.00032 0.00048 1.87446 A15 1.93159 -0.00036 -0.00114 -0.00220 -0.00335 1.92824 A16 1.92323 0.00000 0.00157 0.00113 0.00270 1.92592 A17 1.83793 -0.00024 -0.00165 -0.00348 -0.00515 1.83278 A18 1.92149 0.00028 0.00225 0.00241 0.00467 1.92616 A19 2.09041 -0.00002 0.00001 -0.00018 -0.00016 2.09025 A20 2.10701 0.00001 0.00005 0.00019 0.00023 2.10723 A21 2.08576 0.00001 -0.00006 -0.00001 -0.00006 2.08570 A22 2.10485 0.00001 0.00004 -0.00012 -0.00009 2.10476 A23 2.08874 -0.00005 -0.00012 -0.00005 -0.00017 2.08857 A24 2.08958 0.00003 0.00008 0.00017 0.00026 2.08983 A25 2.09379 -0.00007 0.00002 -0.00021 -0.00019 2.09359 A26 2.09487 0.00003 0.00025 -0.00005 0.00020 2.09507 A27 2.09453 0.00004 -0.00027 0.00026 0.00000 2.09452 A28 2.09141 -0.00006 0.00000 0.00001 0.00001 2.09142 A29 2.09592 0.00004 0.00024 -0.00006 0.00018 2.09611 A30 2.09585 0.00002 -0.00024 0.00005 -0.00019 2.09566 A31 1.64169 -0.00023 0.00205 0.00046 0.00249 1.64418 A32 1.88207 0.00019 0.00051 0.00135 0.00189 1.88396 A33 1.82467 0.00009 -0.00423 0.00035 -0.00388 1.82079 A34 1.96764 0.00063 0.00138 0.00367 0.00495 1.97260 D1 -2.05009 0.00003 0.00640 0.00458 0.01099 -2.03910 D2 1.09793 0.00002 0.00490 0.00302 0.00792 1.10585 D3 -0.03005 0.00025 0.00810 0.00721 0.01533 -0.01473 D4 3.11797 0.00024 0.00660 0.00565 0.01226 3.13022 D5 2.12439 0.00004 0.00740 0.00562 0.01301 2.13740 D6 -1.01078 0.00004 0.00589 0.00406 0.00994 -1.00084 D7 0.72509 -0.00006 -0.00882 -0.00671 -0.01553 0.70956 D8 2.82736 0.00011 -0.00713 -0.00376 -0.01089 2.81648 D9 -1.45274 -0.00011 -0.00930 -0.00708 -0.01636 -1.46910 D10 0.02396 0.00007 -0.00441 -0.00312 -0.00753 0.01643 D11 -3.12626 -0.00002 -0.00368 -0.00351 -0.00720 -3.13346 D12 -3.12421 0.00008 -0.00287 -0.00152 -0.00439 -3.12860 D13 0.00875 -0.00001 -0.00215 -0.00191 -0.00406 0.00469 D14 -0.01342 0.00004 0.00293 0.00274 0.00566 -0.00776 D15 3.13159 0.00000 0.00271 0.00268 0.00538 3.13696 D16 3.13432 0.00002 0.00148 0.00124 0.00271 3.13704 D17 -0.00386 -0.00001 0.00126 0.00118 0.00243 -0.00142 D18 -2.77229 -0.00022 -0.00056 -0.00229 -0.00285 -2.77514 D19 -0.64552 -0.00001 0.00085 0.00055 0.00140 -0.64411 D20 1.45208 0.00019 0.00305 0.00240 0.00543 1.45751 D21 0.37791 -0.00014 -0.00129 -0.00191 -0.00318 0.37473 D22 2.50469 0.00007 0.00013 0.00093 0.00107 2.50576 D23 -1.68090 0.00027 0.00233 0.00278 0.00510 -1.67581 D24 -0.00781 0.00001 0.00151 0.00123 0.00274 -0.00507 D25 3.14104 0.00005 0.00167 0.00141 0.00308 -3.13907 D26 3.12534 -0.00007 0.00221 0.00085 0.00306 3.12840 D27 -0.00900 -0.00004 0.00237 0.00104 0.00340 -0.00559 D28 1.10655 -0.00027 -0.00072 -0.00163 -0.00237 1.10418 D29 2.96880 -0.00022 -0.00441 -0.00086 -0.00528 2.96352 D30 -3.01720 0.00007 -0.00096 0.00160 0.00063 -3.01657 D31 -1.15495 0.00011 -0.00465 0.00237 -0.00228 -1.15723 D32 -0.99745 -0.00006 -0.00075 -0.00055 -0.00131 -0.99876 D33 0.86480 -0.00001 -0.00444 0.00021 -0.00422 0.86058 D34 -0.00214 0.00001 0.00031 0.00027 0.00058 -0.00156 D35 3.13742 0.00003 0.00038 0.00064 0.00102 3.13844 D36 -3.14033 -0.00002 0.00009 0.00021 0.00030 -3.14003 D37 -0.00077 0.00000 0.00016 0.00058 0.00074 -0.00003 D38 0.00183 -0.00001 0.00005 0.00021 0.00026 0.00209 D39 -3.13864 0.00002 -0.00012 0.00057 0.00046 -3.13818 D40 3.13616 -0.00004 -0.00011 0.00003 -0.00008 3.13609 D41 -0.00430 -0.00001 -0.00028 0.00039 0.00011 -0.00419 D42 0.00317 -0.00001 -0.00096 -0.00097 -0.00193 0.00124 D43 -3.13639 -0.00002 -0.00103 -0.00134 -0.00237 -3.13876 D44 -3.13955 -0.00003 -0.00079 -0.00133 -0.00213 3.14151 D45 0.00408 -0.00005 -0.00086 -0.00170 -0.00257 0.00151 D46 -1.19402 0.00020 0.00482 0.00403 0.00889 -1.18514 D47 -3.10710 0.00005 0.00435 0.00243 0.00682 -3.10028 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.021192 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-2.209842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579728 0.643456 -0.038033 2 6 0 -1.701938 -0.361310 -0.117523 3 6 0 -1.520411 -1.748164 0.032761 4 6 0 -0.178250 -2.326761 0.306926 5 1 0 -3.138677 1.217693 -0.473364 6 1 0 -0.729640 1.336310 0.821666 7 6 0 -2.990788 0.143689 -0.360234 8 6 0 -2.630540 -2.606635 -0.068001 9 1 0 -0.101866 -3.396605 0.042211 10 6 0 -3.904102 -2.094057 -0.308617 11 6 0 -4.085891 -0.713813 -0.454665 12 1 0 -2.493896 -3.680656 0.050190 13 1 0 -4.757697 -2.766671 -0.381784 14 1 0 -5.080181 -0.311150 -0.640024 15 16 0 1.038596 -1.351953 -0.636876 16 8 0 0.716968 0.119113 0.222377 17 8 0 2.374631 -1.746308 -0.191656 18 1 0 -0.521565 1.241017 -0.971838 19 1 0 0.049939 -2.282128 1.394383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508385 0.000000 3 C 2.570941 1.406734 0.000000 4 C 3.017014 2.522852 1.487057 0.000000 5 H 2.658473 2.164276 3.416321 4.683603 0.000000 6 H 1.114272 2.170104 3.280498 3.739931 2.737633 7 C 2.483302 1.405370 2.428077 3.802446 1.090025 8 C 3.843151 2.430275 1.406951 2.496523 3.879176 9 H 4.069015 3.434933 2.174792 1.104751 5.547953 10 C 4.314933 2.808640 2.432727 3.783519 3.403044 11 C 3.782716 2.433343 2.808764 4.295496 2.151343 12 H 4.729669 3.416634 2.163910 2.694655 4.968267 13 H 5.403938 3.897853 3.418950 4.651793 4.301717 14 H 4.639799 3.418779 3.897385 5.384082 2.476807 15 S 2.638037 2.960004 2.674680 1.822561 4.907079 16 O 1.422734 2.489467 2.920367 2.605929 4.069021 17 O 3.803000 4.306057 3.901502 2.665091 6.265877 18 H 1.110160 2.165776 3.307887 3.805542 2.664263 19 H 3.317731 3.007404 2.145958 1.112036 5.089647 6 7 8 9 10 6 H 0.000000 7 C 2.816385 0.000000 8 C 4.466737 2.789168 0.000000 9 H 4.837575 4.587102 2.651488 0.000000 10 C 4.808552 2.417501 1.393769 4.034440 0.000000 11 C 4.134785 1.394086 2.418746 4.828739 1.399805 12 H 5.373801 3.878268 1.089111 2.408850 2.152839 13 H 5.874350 3.404794 2.156123 4.717345 1.089214 14 H 4.876255 2.156554 3.405467 5.896533 2.161424 15 S 3.532812 4.306902 3.919235 2.437707 5.008865 16 O 1.983278 3.753331 4.326642 3.614308 5.151152 17 O 4.490640 5.691065 5.080077 2.985165 6.289442 18 H 1.808046 2.770424 4.479857 4.765709 4.796263 19 H 3.745510 4.267235 3.070642 1.758827 4.309295 11 12 13 14 15 11 C 0.000000 12 H 3.404627 0.000000 13 H 2.161218 2.479266 0.000000 14 H 1.088626 4.303352 2.490034 0.000000 15 S 5.167281 4.286423 5.971893 6.206666 0.000000 16 O 4.921342 4.977705 6.218096 5.876717 1.733723 17 O 6.547790 5.244306 7.207453 7.604928 1.462438 18 H 4.097957 5.399769 5.861275 4.827039 3.044634 19 H 4.794131 3.199037 5.148098 5.860179 2.443089 16 17 18 19 16 O 0.000000 17 O 2.529637 0.000000 18 H 2.053967 4.233290 0.000000 19 H 2.753995 2.864754 4.282309 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 0.334862 1.751491 0.177482 2 6 0 -0.784004 0.743428 0.092786 3 6 0 -0.594342 -0.645418 0.211262 4 6 0 0.754091 -1.223417 0.454131 5 1 0 -2.232505 2.322876 -0.209338 6 1 0 0.194236 2.425455 1.053610 7 6 0 -2.078363 1.247431 -0.120944 8 6 0 -1.702066 -1.506720 0.108208 9 1 0 0.831323 -2.287106 0.165903 10 6 0 -2.981142 -0.995112 -0.103484 11 6 0 -3.170977 0.387036 -0.217861 12 1 0 -1.559097 -2.582340 0.201821 13 1 0 -3.832772 -1.669989 -0.178677 14 1 0 -4.169547 0.788889 -0.380587 15 16 0 1.953104 -0.223396 -0.486109 16 8 0 1.637403 1.227813 0.408385 17 8 0 3.297054 -0.620812 -0.068277 18 1 0 0.377100 2.368776 -0.744272 19 1 0 0.997584 -1.200553 1.538941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3962701 0.6897544 0.5581735 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 339.8288891892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000004 0.000095 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721956255344E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9979 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 -0.000146767 -0.000244234 0.000311080 2 6 0.000406687 0.000080160 0.000092072 3 6 0.000276168 0.000170690 0.000051941 4 6 -0.000568073 -0.000142928 -0.000071820 5 1 0.000010057 0.000022871 -0.000007439 6 1 -0.000045515 0.000003663 0.000071210 7 6 -0.000130692 0.000049086 -0.000026671 8 6 0.000075020 -0.000113937 0.000035675 9 1 0.000144649 0.000349190 0.000165213 10 6 -0.000140237 -0.000121326 -0.000022497 11 6 -0.000117850 0.000108472 -0.000020233 12 1 0.000013384 -0.000039426 -0.000007029 13 1 -0.000019280 -0.000006493 0.000020523 14 1 -0.000027297 -0.000001203 -0.000019655 15 16 0.000738229 0.001075367 0.000970715 16 8 -0.000015194 -0.001261247 -0.001129374 17 8 -0.000491418 0.000013991 -0.000200861 18 1 0.000035755 0.000170537 -0.000125285 19 1 0.000002374 -0.000113233 -0.000087566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261247 RMS 0.000349339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321648 RMS 0.000177621 Search for a local minimum. Step number 9 out of a maximum of 111 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 5 6 7 8 9 DE= -2.72D-05 DEPred=-2.21D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.5767D+00 1.4154D-01 Trust test= 1.23D+00 RLast= 4.72D-02 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00433 0.01343 0.01588 0.01758 0.02053 Eigenvalues --- 0.02066 0.02087 0.02121 0.02125 0.02146 Eigenvalues --- 0.02463 0.04657 0.05874 0.06365 0.07373 Eigenvalues --- 0.07805 0.10164 0.11285 0.11527 0.12477 Eigenvalues --- 0.14843 0.15999 0.16000 0.16026 0.16057 Eigenvalues --- 0.18249 0.20147 0.22001 0.22686 0.23597 Eigenvalues --- 0.24735 0.28888 0.29503 0.31235 0.31717 Eigenvalues --- 0.32468 0.33652 0.34521 0.34831 0.34913 Eigenvalues --- 0.34961 0.35014 0.38399 0.40840 0.42029 Eigenvalues --- 0.44045 0.45577 0.46037 0.47060 0.52151 Eigenvalues --- 0.59874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.72182802D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39793 -0.35534 -0.12020 0.07761 Iteration 1 RMS(Cart)= 0.00296745 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85043 -0.00025 -0.00107 -0.00053 -0.00159 2.84884 R2 2.10567 0.00006 -0.00073 0.00019 -0.00054 2.10513 R3 2.68858 0.00001 0.00102 -0.00091 0.00012 2.68869 R4 2.09790 0.00020 0.00152 -0.00005 0.00147 2.09937 R5 2.65834 -0.00012 -0.00019 -0.00020 -0.00039 2.65795 R6 2.65577 0.00024 0.00034 0.00049 0.00083 2.65660 R7 2.81013 -0.00021 0.00040 -0.00080 -0.00041 2.80972 R8 2.65875 0.00013 -0.00027 0.00040 0.00013 2.65889 R9 2.08768 -0.00037 -0.00118 -0.00018 -0.00136 2.08632 R10 3.44414 0.00013 -0.00004 -0.00030 -0.00032 3.44382 R11 2.10144 -0.00009 0.00037 0.00001 0.00038 2.10182 R12 2.05985 0.00002 -0.00006 0.00011 0.00006 2.05991 R13 2.63444 0.00014 -0.00027 0.00041 0.00015 2.63459 R14 2.63384 0.00018 -0.00021 0.00048 0.00028 2.63412 R15 2.05812 0.00004 0.00006 0.00009 0.00015 2.05827 R16 2.64525 0.00017 -0.00016 0.00067 0.00050 2.64575 R17 2.05832 0.00002 0.00000 0.00008 0.00008 2.05840 R18 2.05721 0.00003 -0.00001 0.00013 0.00012 2.05733 R19 3.27626 -0.00132 -0.00216 -0.00128 -0.00345 3.27281 R20 2.76361 -0.00051 -0.00059 -0.00048 -0.00108 2.76253 A1 1.93345 -0.00005 0.00168 -0.00077 0.00090 1.93436 A2 2.02887 -0.00010 -0.00091 0.00090 0.00003 2.02890 A3 1.93179 0.00011 0.00158 0.00015 0.00171 1.93350 A4 1.78295 0.00013 0.00072 -0.00018 0.00051 1.78346 A5 1.89793 -0.00002 -0.00217 0.00010 -0.00206 1.89587 A6 1.88030 -0.00007 -0.00119 -0.00025 -0.00143 1.87886 A7 2.15925 -0.00014 0.00086 -0.00034 0.00054 2.15979 A8 2.03985 0.00016 -0.00042 0.00044 -0.00001 2.03984 A9 2.08409 -0.00002 -0.00043 -0.00009 -0.00053 2.08356 A10 2.11736 -0.00003 -0.00032 -0.00013 -0.00043 2.11693 A11 2.08527 0.00007 0.00026 0.00029 0.00054 2.08581 A12 2.08053 -0.00004 0.00005 -0.00016 -0.00012 2.08041 A13 1.97689 0.00011 0.00139 0.00023 0.00162 1.97850 A14 1.87446 0.00017 0.00018 0.00023 0.00040 1.87487 A15 1.92824 -0.00006 -0.00161 0.00061 -0.00099 1.92725 A16 1.92592 -0.00013 0.00093 -0.00071 0.00021 1.92614 A17 1.83278 -0.00006 -0.00238 -0.00060 -0.00297 1.82982 A18 1.92616 -0.00004 0.00150 0.00023 0.00174 1.92790 A19 2.09025 -0.00002 0.00001 -0.00024 -0.00024 2.09001 A20 2.10723 0.00002 0.00019 0.00008 0.00027 2.10750 A21 2.08570 0.00000 -0.00020 0.00017 -0.00003 2.08567 A22 2.10476 0.00000 0.00007 -0.00008 -0.00001 2.10475 A23 2.08857 -0.00001 -0.00001 -0.00010 -0.00012 2.08845 A24 2.08983 0.00000 -0.00006 0.00018 0.00013 2.08996 A25 2.09359 -0.00004 -0.00008 -0.00012 -0.00021 2.09339 A26 2.09507 0.00002 0.00006 0.00012 0.00018 2.09525 A27 2.09452 0.00002 0.00002 0.00000 0.00002 2.09454 A28 2.09142 -0.00003 0.00001 -0.00007 -0.00006 2.09136 A29 2.09611 0.00003 0.00008 0.00010 0.00018 2.09629 A30 2.09566 0.00000 -0.00009 -0.00004 -0.00012 2.09553 A31 1.64418 -0.00017 0.00036 0.00046 0.00083 1.64501 A32 1.88396 0.00001 0.00095 -0.00039 0.00054 1.88450 A33 1.82079 0.00019 0.00030 0.00003 0.00032 1.82111 A34 1.97260 0.00049 0.00188 0.00238 0.00434 1.97693 D1 -2.03910 0.00007 0.00185 0.00580 0.00763 -2.03147 D2 1.10585 0.00008 0.00099 0.00504 0.00601 1.11186 D3 -0.01473 0.00014 0.00341 0.00559 0.00897 -0.00575 D4 3.13022 0.00014 0.00255 0.00483 0.00735 3.13758 D5 2.13740 0.00006 0.00241 0.00608 0.00849 2.14588 D6 -1.00084 0.00007 0.00156 0.00532 0.00686 -0.99397 D7 0.70956 0.00004 -0.00302 -0.00653 -0.00956 0.70000 D8 2.81648 0.00001 -0.00092 -0.00713 -0.00807 2.80841 D9 -1.46910 0.00002 -0.00347 -0.00719 -0.01069 -1.47979 D10 0.01643 0.00010 -0.00152 -0.00091 -0.00245 0.01398 D11 -3.13346 0.00004 -0.00222 -0.00089 -0.00313 -3.13659 D12 -3.12860 0.00009 -0.00064 -0.00013 -0.00079 -3.12939 D13 0.00469 0.00004 -0.00134 -0.00011 -0.00146 0.00323 D14 -0.00776 -0.00001 0.00177 0.00080 0.00257 -0.00519 D15 3.13696 -0.00004 0.00157 0.00070 0.00229 3.13925 D16 3.13704 0.00000 0.00095 0.00008 0.00103 3.13806 D17 -0.00142 -0.00003 0.00075 -0.00002 0.00074 -0.00068 D18 -2.77514 -0.00003 -0.00162 -0.00091 -0.00253 -2.77767 D19 -0.64411 0.00000 0.00057 -0.00150 -0.00094 -0.64505 D20 1.45751 0.00002 0.00157 -0.00072 0.00085 1.45836 D21 0.37473 0.00003 -0.00092 -0.00093 -0.00187 0.37286 D22 2.50576 0.00006 0.00126 -0.00151 -0.00028 2.50548 D23 -1.67581 0.00007 0.00226 -0.00074 0.00151 -1.67429 D24 -0.00507 -0.00002 0.00097 -0.00001 0.00097 -0.00409 D25 -3.13907 0.00000 0.00102 0.00001 0.00103 -3.13803 D26 3.12840 -0.00007 0.00029 0.00001 0.00032 3.12872 D27 -0.00559 -0.00005 0.00033 0.00003 0.00037 -0.00522 D28 1.10418 -0.00014 -0.00092 -0.00020 -0.00110 1.10308 D29 2.96352 0.00000 -0.00031 -0.00006 -0.00036 2.96316 D30 -3.01657 0.00003 0.00149 -0.00020 0.00130 -3.01527 D31 -1.15723 0.00017 0.00210 -0.00007 0.00204 -1.15520 D32 -0.99876 -0.00015 0.00005 -0.00121 -0.00116 -0.99992 D33 0.86058 -0.00001 0.00066 -0.00108 -0.00043 0.86015 D34 -0.00156 0.00001 0.00022 0.00028 0.00050 -0.00106 D35 3.13844 0.00002 0.00065 -0.00006 0.00058 3.13902 D36 -3.14003 -0.00002 0.00003 0.00018 0.00022 -3.13982 D37 -0.00003 -0.00001 0.00046 -0.00016 0.00030 0.00026 D38 0.00209 0.00000 0.00000 0.00026 0.00027 0.00236 D39 -3.13818 0.00002 0.00003 0.00057 0.00060 -3.13758 D40 3.13609 -0.00002 -0.00004 0.00024 0.00021 3.13629 D41 -0.00419 -0.00001 -0.00002 0.00055 0.00054 -0.00365 D42 0.00124 0.00001 -0.00060 -0.00039 -0.00100 0.00023 D43 -3.13876 0.00000 -0.00103 -0.00005 -0.00109 -3.13985 D44 3.14151 -0.00001 -0.00063 -0.00071 -0.00134 3.14017 D45 0.00151 -0.00002 -0.00105 -0.00037 -0.00142 0.00009 D46 -1.18514 0.00013 0.00177 0.00423 0.00599 -1.17914 D47 -3.10028 0.00014 0.00065 0.00449 0.00512 -3.09516 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.013495 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-6.943474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580340 0.643352 -0.036339 2 6 0 -1.701326 -0.361313 -0.118316 3 6 0 -1.520360 -1.747987 0.032374 4 6 0 -0.178354 -2.326353 0.306614 5 1 0 -3.138168 1.217419 -0.476614 6 1 0 -0.727550 1.331566 0.827176 7 6 0 -2.990520 0.143492 -0.362145 8 6 0 -2.630559 -2.606629 -0.067142 9 1 0 -0.101065 -3.396245 0.045387 10 6 0 -3.904288 -2.094289 -0.308224 11 6 0 -4.085792 -0.713953 -0.456276 12 1 0 -2.493769 -3.680558 0.052454 13 1 0 -4.758140 -2.766809 -0.379894 14 1 0 -5.079979 -0.311495 -0.643003 15 16 0 1.038636 -1.353398 -0.638583 16 8 0 0.717830 0.118485 0.215884 17 8 0 2.374368 -1.746765 -0.193452 18 1 0 -0.524277 1.248159 -0.966527 19 1 0 0.048621 -2.281611 1.394524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507542 0.000000 3 C 2.570382 1.406528 0.000000 4 C 3.016348 2.522179 1.486840 0.000000 5 H 2.658171 2.164552 3.416138 4.683188 0.000000 6 H 1.113987 2.169801 3.277791 3.735368 2.742987 7 C 2.482937 1.405810 2.427902 3.802058 1.090056 8 C 3.842750 2.430542 1.407022 2.496309 3.879262 9 H 4.068751 3.434887 2.175160 1.104031 5.548186 10 C 4.314769 2.809326 2.432908 3.783446 3.403337 11 C 3.782436 2.433979 2.808816 4.295336 2.151418 12 H 4.729196 3.416799 2.163968 2.694367 4.968434 13 H 5.403817 3.898582 3.419236 4.651852 4.302062 14 H 4.639668 3.419514 3.897503 5.383990 2.477074 15 S 2.640226 2.960118 2.674761 1.822390 4.907242 16 O 1.422796 2.488817 2.920084 2.605496 4.068897 17 O 3.803636 4.305393 3.901270 2.665029 6.265350 18 H 1.110938 2.166865 3.311628 3.810208 2.659583 19 H 3.316379 3.006417 2.145206 1.112235 5.089203 6 7 8 9 10 6 H 0.000000 7 C 2.819050 0.000000 8 C 4.464374 2.789223 0.000000 9 H 4.832792 4.587458 2.652263 0.000000 10 C 4.808044 2.417756 1.393914 4.035422 0.000000 11 C 4.136326 1.394164 2.418957 4.829535 1.400069 12 H 5.370393 3.878403 1.089192 2.409547 2.153114 13 H 5.873615 3.405091 2.156402 4.718622 1.089258 14 H 4.879008 2.156787 3.405717 5.897385 2.161638 15 S 3.532265 4.307110 3.919200 2.437204 5.009048 16 O 1.983524 3.753212 4.326437 3.612892 5.151216 17 O 4.487728 5.690655 5.079825 2.984226 6.289314 18 H 1.807110 2.769101 4.483827 4.772166 4.798937 19 H 3.738900 4.266543 3.069220 1.756413 4.308124 11 12 13 14 15 11 C 0.000000 12 H 3.405010 0.000000 13 H 2.161505 2.479765 0.000000 14 H 1.088690 4.303804 2.490256 0.000000 15 S 5.167388 4.286151 5.972207 6.206692 0.000000 16 O 4.921335 4.977329 6.218208 5.876832 1.731897 17 O 6.547477 5.243929 7.207491 7.604564 1.461869 18 H 4.098125 5.404579 5.864273 4.826138 3.052596 19 H 4.793369 3.197179 5.146739 5.859642 2.444429 16 17 18 19 16 O 0.000000 17 O 2.528010 0.000000 18 H 2.053555 4.239028 0.000000 19 H 2.756354 2.866501 4.285096 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 0.333915 1.751610 0.181366 2 6 0 -0.783588 0.743592 0.093222 3 6 0 -0.594322 -0.645126 0.211387 4 6 0 0.753957 -1.222838 0.454459 5 1 0 -2.232352 2.322785 -0.210946 6 1 0 0.195676 2.420345 1.061509 7 6 0 -2.078308 1.247360 -0.121769 8 6 0 -1.701939 -1.506725 0.108717 9 1 0 0.832394 -2.286472 0.169125 10 6 0 -2.981191 -0.995409 -0.103580 11 6 0 -3.170930 0.386913 -0.219238 12 1 0 -1.558680 -2.582315 0.203170 13 1 0 -3.832934 -1.670306 -0.177940 14 1 0 -4.169419 0.788539 -0.383441 15 16 0 1.953274 -0.223931 -0.486247 16 8 0 1.637816 1.227646 0.404191 17 8 0 3.296834 -0.620403 -0.068256 18 1 0 0.374289 2.376581 -0.736220 19 1 0 0.995878 -1.200463 1.539835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3964209 0.6897704 0.5581852 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 339.8375311552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000001 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722058418107E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9979 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 0.000252539 0.000023815 -0.000127071 2 6 -0.000320623 0.000102263 -0.000012244 3 6 0.000254323 0.000033307 0.000036855 4 6 -0.000519067 -0.000082604 0.000366130 5 1 0.000010495 -0.000005634 0.000011041 6 1 -0.000076341 0.000007999 0.000250978 7 6 -0.000054403 -0.000109953 -0.000042494 8 6 -0.000151722 -0.000042178 -0.000034033 9 1 0.000075236 0.000030276 -0.000074495 10 6 0.000048163 -0.000005520 0.000016147 11 6 0.000058531 0.000013686 0.000007386 12 1 -0.000005125 0.000012588 -0.000026099 13 1 0.000026091 0.000019363 -0.000000482 14 1 0.000024265 -0.000009194 0.000007756 15 16 0.000254712 0.000869459 0.000404834 16 8 0.000073095 -0.000644115 -0.000717509 17 8 -0.000035636 -0.000125019 0.000015088 18 1 -0.000024706 -0.000125322 0.000068029 19 1 0.000110173 0.000036782 -0.000149818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869459 RMS 0.000221563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801872 RMS 0.000108402 Search for a local minimum. Step number 10 out of a maximum of 111 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 5 6 7 8 9 10 DE= -1.02D-05 DEPred=-6.94D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 1.5767D+00 8.5593D-02 Trust test= 1.47D+00 RLast= 2.85D-02 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00325 0.01356 0.01595 0.01694 0.02057 Eigenvalues --- 0.02067 0.02087 0.02120 0.02125 0.02147 Eigenvalues --- 0.02478 0.04647 0.06004 0.06113 0.07332 Eigenvalues --- 0.07901 0.10052 0.11292 0.11637 0.12755 Eigenvalues --- 0.15456 0.15998 0.16003 0.16030 0.16064 Eigenvalues --- 0.17125 0.20202 0.22001 0.22682 0.23825 Eigenvalues --- 0.24730 0.27390 0.29581 0.31491 0.31712 Eigenvalues --- 0.32494 0.32983 0.33714 0.34831 0.34914 Eigenvalues --- 0.34960 0.35038 0.38433 0.40590 0.43443 Eigenvalues --- 0.44041 0.45245 0.46170 0.46732 0.51927 Eigenvalues --- 0.61769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.50216446D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74085 -0.77643 -0.02349 0.08193 -0.02286 Iteration 1 RMS(Cart)= 0.00358980 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84884 0.00010 -0.00107 0.00035 -0.00073 2.84811 R2 2.10513 0.00021 -0.00019 0.00039 0.00021 2.10534 R3 2.68869 0.00000 -0.00034 0.00050 0.00016 2.68885 R4 2.09937 -0.00013 0.00069 -0.00016 0.00053 2.09990 R5 2.65795 -0.00003 -0.00039 -0.00005 -0.00044 2.65751 R6 2.65660 -0.00005 0.00032 -0.00007 0.00025 2.65684 R7 2.80972 -0.00010 -0.00064 0.00013 -0.00051 2.80921 R8 2.65889 0.00009 -0.00002 0.00016 0.00014 2.65903 R9 2.08632 -0.00001 -0.00087 0.00029 -0.00058 2.08574 R10 3.44382 0.00023 -0.00010 0.00036 0.00027 3.44409 R11 2.10182 -0.00012 0.00011 -0.00009 0.00002 2.10184 R12 2.05991 -0.00001 0.00001 -0.00003 -0.00002 2.05989 R13 2.63459 -0.00008 0.00002 -0.00040 -0.00038 2.63421 R14 2.63412 -0.00009 0.00011 -0.00041 -0.00030 2.63381 R15 2.05827 -0.00002 0.00007 -0.00008 -0.00001 2.05826 R16 2.64575 -0.00003 0.00035 -0.00036 -0.00001 2.64573 R17 2.05840 -0.00003 0.00003 -0.00013 -0.00009 2.05831 R18 2.05733 -0.00003 0.00006 -0.00011 -0.00005 2.05727 R19 3.27281 -0.00080 -0.00227 -0.00131 -0.00359 3.26923 R20 2.76253 0.00001 -0.00070 0.00031 -0.00039 2.76214 A1 1.93436 -0.00012 0.00023 -0.00041 -0.00016 1.93419 A2 2.02890 0.00008 0.00015 0.00095 0.00106 2.02996 A3 1.93350 -0.00005 0.00085 -0.00008 0.00077 1.93427 A4 1.78346 0.00004 0.00023 0.00004 0.00028 1.78374 A5 1.89587 0.00011 -0.00094 0.00046 -0.00048 1.89539 A6 1.87886 -0.00005 -0.00070 -0.00095 -0.00164 1.87723 A7 2.15979 -0.00020 0.00016 -0.00022 -0.00009 2.15970 A8 2.03984 0.00018 0.00012 0.00025 0.00039 2.04023 A9 2.08356 0.00002 -0.00028 -0.00003 -0.00031 2.08325 A10 2.11693 0.00000 -0.00019 -0.00020 -0.00041 2.11652 A11 2.08581 -0.00004 0.00037 -0.00012 0.00025 2.08606 A12 2.08041 0.00003 -0.00018 0.00033 0.00016 2.08057 A13 1.97850 0.00001 0.00100 0.00008 0.00109 1.97959 A14 1.87487 0.00011 0.00025 0.00010 0.00035 1.87521 A15 1.92725 0.00007 -0.00030 0.00061 0.00031 1.92756 A16 1.92614 -0.00010 -0.00018 -0.00043 -0.00061 1.92553 A17 1.82982 0.00004 -0.00159 -0.00007 -0.00166 1.82816 A18 1.92790 -0.00015 0.00082 -0.00031 0.00051 1.92841 A19 2.09001 -0.00001 -0.00020 -0.00003 -0.00022 2.08979 A20 2.10750 0.00000 0.00015 0.00000 0.00014 2.10764 A21 2.08567 0.00001 0.00005 0.00003 0.00008 2.08575 A22 2.10475 -0.00002 -0.00005 -0.00002 -0.00007 2.10468 A23 2.08845 0.00002 -0.00008 0.00005 -0.00002 2.08842 A24 2.08996 0.00000 0.00012 -0.00003 0.00010 2.09006 A25 2.09339 0.00001 -0.00015 0.00008 -0.00006 2.09332 A26 2.09525 -0.00001 0.00009 0.00005 0.00014 2.09539 A27 2.09454 -0.00001 0.00006 -0.00013 -0.00007 2.09447 A28 2.09136 0.00002 -0.00005 0.00010 0.00005 2.09141 A29 2.09629 -0.00001 0.00008 0.00003 0.00011 2.09640 A30 2.09553 -0.00001 -0.00004 -0.00013 -0.00016 2.09537 A31 1.64501 -0.00006 0.00036 0.00087 0.00121 1.64622 A32 1.88450 -0.00007 0.00017 -0.00043 -0.00025 1.88425 A33 1.82111 0.00012 0.00053 -0.00009 0.00045 1.82157 A34 1.97693 0.00021 0.00281 0.00179 0.00455 1.98148 D1 -2.03147 0.00005 0.00494 0.00476 0.00969 -2.02177 D2 1.11186 0.00007 0.00400 0.00477 0.00878 1.12064 D3 -0.00575 0.00007 0.00551 0.00513 0.01064 0.00489 D4 3.13758 0.00009 0.00458 0.00515 0.00973 -3.13588 D5 2.14588 0.00003 0.00539 0.00450 0.00989 2.15577 D6 -0.99397 0.00004 0.00446 0.00452 0.00897 -0.98500 D7 0.70000 0.00001 -0.00597 -0.00628 -0.01226 0.68774 D8 2.80841 -0.00006 -0.00543 -0.00625 -0.01169 2.79673 D9 -1.47979 0.00006 -0.00664 -0.00608 -0.01272 -1.49250 D10 0.01398 0.00007 -0.00123 -0.00070 -0.00193 0.01204 D11 -3.13659 0.00005 -0.00159 -0.00003 -0.00162 -3.13820 D12 -3.12939 0.00005 -0.00027 -0.00072 -0.00099 -3.13039 D13 0.00323 0.00004 -0.00063 -0.00005 -0.00068 0.00255 D14 -0.00519 -0.00003 0.00132 0.00017 0.00150 -0.00369 D15 3.13925 -0.00004 0.00119 0.00031 0.00150 3.14075 D16 3.13806 -0.00001 0.00043 0.00019 0.00062 3.13869 D17 -0.00068 -0.00002 0.00030 0.00033 0.00063 -0.00006 D18 -2.77767 0.00005 -0.00150 -0.00088 -0.00237 -2.78005 D19 -0.64505 0.00001 -0.00091 -0.00129 -0.00220 -0.64725 D20 1.45836 -0.00005 0.00007 -0.00125 -0.00119 1.45717 D21 0.37286 0.00006 -0.00115 -0.00154 -0.00269 0.37017 D22 2.50548 0.00003 -0.00056 -0.00196 -0.00251 2.50296 D23 -1.67429 -0.00004 0.00042 -0.00192 -0.00150 -1.67579 D24 -0.00409 -0.00003 0.00038 -0.00021 0.00017 -0.00393 D25 -3.13803 -0.00002 0.00041 -0.00051 -0.00010 -3.13813 D26 3.12872 -0.00004 0.00003 0.00044 0.00047 3.12919 D27 -0.00522 -0.00003 0.00006 0.00015 0.00021 -0.00501 D28 1.10308 -0.00004 -0.00060 0.00001 -0.00060 1.10249 D29 2.96316 0.00005 0.00013 0.00016 0.00028 2.96344 D30 -3.01527 -0.00001 0.00069 -0.00009 0.00060 -3.01467 D31 -1.15520 0.00008 0.00142 0.00005 0.00147 -1.15372 D32 -0.99992 -0.00010 -0.00087 -0.00061 -0.00148 -1.00141 D33 0.86015 -0.00001 -0.00014 -0.00047 -0.00061 0.85954 D34 -0.00106 0.00000 0.00029 -0.00035 -0.00005 -0.00112 D35 3.13902 0.00000 0.00024 0.00009 0.00033 3.13934 D36 -3.13982 -0.00001 0.00016 -0.00021 -0.00005 -3.13987 D37 0.00026 -0.00001 0.00011 0.00022 0.00033 0.00059 D38 0.00236 0.00000 0.00021 0.00020 0.00041 0.00277 D39 -3.13758 0.00001 0.00050 -0.00016 0.00035 -3.13724 D40 3.13629 -0.00001 0.00018 0.00049 0.00067 3.13696 D41 -0.00365 0.00000 0.00047 0.00014 0.00061 -0.00304 D42 0.00023 0.00001 -0.00055 0.00008 -0.00047 -0.00023 D43 -3.13985 0.00000 -0.00049 -0.00035 -0.00085 -3.14069 D44 3.14017 0.00001 -0.00084 0.00044 -0.00040 3.13977 D45 0.00009 0.00000 -0.00079 0.00000 -0.00078 -0.00069 D46 -1.17914 0.00012 0.00383 0.00412 0.00796 -1.17118 D47 -3.09516 0.00019 0.00345 0.00433 0.00779 -3.08737 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.016983 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-4.277081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580729 0.643171 -0.034674 2 6 0 -1.701305 -0.361221 -0.118496 3 6 0 -1.520605 -1.747603 0.033015 4 6 0 -0.178713 -2.325365 0.307624 5 1 0 -3.137960 1.216996 -0.479637 6 1 0 -0.724553 1.325346 0.834328 7 6 0 -2.990495 0.143188 -0.363915 8 6 0 -2.630728 -2.606478 -0.066377 9 1 0 -0.100753 -3.395712 0.049772 10 6 0 -3.904218 -2.094417 -0.308382 11 6 0 -4.085538 -0.714231 -0.457988 12 1 0 -2.493815 -3.680316 0.053825 13 1 0 -4.758114 -2.766842 -0.379657 14 1 0 -5.079549 -0.312123 -0.646236 15 16 0 1.038216 -1.355418 -0.641012 16 8 0 0.719639 0.118507 0.206897 17 8 0 2.373720 -1.748638 -0.195741 18 1 0 -0.528578 1.255099 -0.960758 19 1 0 0.049044 -2.278874 1.395309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507157 0.000000 3 C 2.569777 1.406294 0.000000 4 C 3.015126 2.521452 1.486571 0.000000 5 H 2.658327 2.164526 3.415772 4.682440 0.000000 6 H 1.114097 2.169430 3.273961 3.728679 2.750050 7 C 2.483014 1.405941 2.427596 3.801425 1.090046 8 C 3.842359 2.430580 1.407095 2.496253 3.879049 9 H 4.068179 3.434852 2.175436 1.103725 5.548150 10 C 4.314497 2.809421 2.432784 3.783145 3.403224 11 C 3.782251 2.434017 2.808527 4.294786 2.151281 12 H 4.728665 3.416746 2.164012 2.694439 4.968216 13 H 5.403494 3.898627 3.419153 4.651684 4.301844 14 H 4.639610 3.419569 3.897187 5.383417 2.477040 15 S 2.642534 2.960815 2.675012 1.822532 4.907525 16 O 1.422879 2.489375 2.920838 2.605703 4.069284 17 O 3.804663 4.305429 3.901038 2.664753 6.265317 18 H 1.111219 2.167300 3.314804 3.814567 2.653640 19 H 3.313580 3.005448 2.145202 1.112247 5.088568 6 7 8 9 10 6 H 0.000000 7 C 2.822725 0.000000 8 C 4.461392 2.789019 0.000000 9 H 4.826287 4.587544 2.652763 0.000000 10 C 4.807373 2.417612 1.393754 4.035837 0.000000 11 C 4.138378 1.393964 2.418766 4.829768 1.400061 12 H 5.366202 3.878193 1.089184 2.409929 2.153023 13 H 5.872766 3.404849 2.156300 4.719204 1.089208 14 H 4.882557 2.156655 3.405441 5.897572 2.161509 15 S 3.531357 4.307334 3.918738 2.436644 5.008434 16 O 1.983890 3.753869 4.327260 3.612127 5.151950 17 O 4.484386 5.690527 5.079087 2.982641 6.288462 18 H 1.807117 2.766515 4.486729 4.778519 4.799979 19 H 3.728747 4.266152 3.070021 1.755060 4.308696 11 12 13 14 15 11 C 0.000000 12 H 3.404878 0.000000 13 H 2.161413 2.479796 0.000000 14 H 1.088663 4.303584 2.489986 0.000000 15 S 5.166960 4.285230 5.971421 6.206090 0.000000 16 O 4.921915 4.978029 6.218927 5.877402 1.729999 17 O 6.546815 5.242763 7.206499 7.603798 1.461663 18 H 4.096707 5.408314 5.865379 4.823531 3.061353 19 H 4.793494 3.198398 5.147561 5.859905 2.444961 16 17 18 19 16 O 0.000000 17 O 2.526724 0.000000 18 H 2.052634 4.246295 0.000000 19 H 2.758524 2.866480 4.286451 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 0.333054 1.751781 0.185609 2 6 0 -0.783765 0.743846 0.094483 3 6 0 -0.594445 -0.644626 0.212670 4 6 0 0.753766 -1.221549 0.456345 5 1 0 -2.232656 2.322407 -0.212161 6 1 0 0.197742 2.413772 1.071426 7 6 0 -2.078537 1.247055 -0.122350 8 6 0 -1.701714 -1.506683 0.109077 9 1 0 0.833323 -2.285504 0.173716 10 6 0 -2.980777 -0.995820 -0.104384 11 6 0 -3.170662 0.386411 -0.220795 12 1 0 -1.558086 -2.582218 0.203508 13 1 0 -3.832352 -1.670805 -0.179154 14 1 0 -4.169027 0.787569 -0.386710 15 16 0 1.953142 -0.224657 -0.486696 16 8 0 1.639046 1.228465 0.397996 17 8 0 3.296395 -0.620905 -0.068224 18 1 0 0.369777 2.384362 -0.727244 19 1 0 0.995975 -1.198052 1.541645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3961913 0.6898132 0.5582189 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 339.8469697893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000023 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722128095983E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9979 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 0.000355891 0.000166986 -0.000241064 2 6 -0.000460688 0.000125284 -0.000057196 3 6 0.000266142 -0.000129336 0.000029892 4 6 -0.000380148 -0.000097136 0.000544819 5 1 0.000003621 0.000010223 0.000012990 6 1 -0.000059753 -0.000035614 0.000238041 7 6 0.000066777 0.000019509 -0.000026609 8 6 -0.000093626 -0.000089175 -0.000040143 9 1 0.000002500 -0.000120920 -0.000178284 10 6 0.000004400 -0.000057930 0.000015158 11 6 -0.000034583 0.000031891 -0.000030225 12 1 0.000000731 0.000009059 -0.000013883 13 1 0.000003928 -0.000005629 -0.000009924 14 1 0.000001664 0.000010490 0.000020637 15 16 0.000020834 0.000540621 -0.000027644 16 8 0.000076190 -0.000118268 -0.000333509 17 8 0.000149550 -0.000152672 0.000118497 18 1 -0.000044322 -0.000229743 0.000132155 19 1 0.000120894 0.000122361 -0.000153707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544819 RMS 0.000174340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299356 RMS 0.000084690 Search for a local minimum. Step number 11 out of a maximum of 111 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 5 6 7 8 9 10 11 DE= -6.97D-06 DEPred=-4.28D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 1.5767D+00 1.0509D-01 Trust test= 1.63D+00 RLast= 3.50D-02 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.01309 0.01555 0.01659 0.02056 Eigenvalues --- 0.02066 0.02088 0.02123 0.02127 0.02147 Eigenvalues --- 0.02454 0.04651 0.05888 0.06345 0.07190 Eigenvalues --- 0.07836 0.09332 0.11194 0.11773 0.12461 Eigenvalues --- 0.14790 0.16000 0.16001 0.16030 0.16060 Eigenvalues --- 0.18734 0.20201 0.22001 0.22688 0.24468 Eigenvalues --- 0.24778 0.26724 0.29415 0.31414 0.31777 Eigenvalues --- 0.32455 0.32609 0.34142 0.34833 0.34922 Eigenvalues --- 0.34994 0.35035 0.38164 0.39555 0.41726 Eigenvalues --- 0.44640 0.45301 0.45984 0.46706 0.54298 Eigenvalues --- 0.64383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.70295316D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.86117 -2.42530 0.30715 0.33181 -0.07483 Iteration 1 RMS(Cart)= 0.00631796 RMS(Int)= 0.00004796 Iteration 2 RMS(Cart)= 0.00005833 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84811 0.00022 0.00028 -0.00031 -0.00004 2.84807 R2 2.10534 0.00017 0.00090 -0.00013 0.00078 2.10611 R3 2.68885 -0.00003 0.00034 -0.00045 -0.00013 2.68872 R4 2.09990 -0.00024 -0.00028 -0.00016 -0.00043 2.09947 R5 2.65751 0.00014 -0.00018 0.00012 -0.00006 2.65745 R6 2.65684 -0.00006 0.00033 -0.00025 0.00008 2.65692 R7 2.80921 -0.00005 -0.00038 -0.00063 -0.00100 2.80821 R8 2.65903 0.00012 0.00070 -0.00033 0.00036 2.65939 R9 2.08574 0.00016 0.00017 0.00011 0.00028 2.08602 R10 3.44409 0.00028 0.00085 0.00052 0.00137 3.44546 R11 2.10184 -0.00012 -0.00023 -0.00028 -0.00050 2.10134 R12 2.05989 0.00001 0.00004 0.00001 0.00005 2.05994 R13 2.63421 0.00004 -0.00036 0.00022 -0.00014 2.63407 R14 2.63381 0.00002 -0.00033 0.00018 -0.00014 2.63367 R15 2.05826 -0.00001 -0.00006 0.00000 -0.00006 2.05820 R16 2.64573 0.00009 -0.00013 0.00069 0.00056 2.64629 R17 2.05831 0.00000 -0.00017 0.00017 0.00000 2.05831 R18 2.05727 0.00000 -0.00011 0.00013 0.00002 2.05730 R19 3.26923 -0.00030 -0.00396 -0.00003 -0.00400 3.26523 R20 2.76214 0.00021 0.00011 0.00007 0.00019 2.76233 A1 1.93419 -0.00012 -0.00125 -0.00047 -0.00169 1.93250 A2 2.02996 0.00014 0.00220 0.00072 0.00284 2.03280 A3 1.93427 -0.00011 0.00005 -0.00024 -0.00017 1.93410 A4 1.78374 -0.00001 -0.00011 0.00013 0.00005 1.78378 A5 1.89539 0.00014 0.00092 0.00058 0.00150 1.89688 A6 1.87723 -0.00003 -0.00185 -0.00069 -0.00251 1.87472 A7 2.15970 -0.00017 -0.00079 0.00018 -0.00066 2.15905 A8 2.04023 0.00010 0.00093 -0.00046 0.00052 2.04074 A9 2.08325 0.00007 -0.00014 0.00028 0.00014 2.08340 A10 2.11652 0.00000 -0.00046 -0.00022 -0.00071 2.11582 A11 2.08606 -0.00005 -0.00003 0.00012 0.00009 2.08615 A12 2.08057 0.00005 0.00049 0.00011 0.00063 2.08120 A13 1.97959 -0.00005 0.00067 -0.00041 0.00026 1.97985 A14 1.87521 0.00004 0.00035 -0.00041 -0.00007 1.87515 A15 1.92756 0.00011 0.00162 0.00026 0.00188 1.92944 A16 1.92553 -0.00004 -0.00148 0.00002 -0.00145 1.92408 A17 1.82816 0.00009 -0.00062 0.00072 0.00009 1.82825 A18 1.92841 -0.00016 -0.00058 -0.00016 -0.00075 1.92766 A19 2.08979 0.00001 -0.00023 0.00005 -0.00018 2.08961 A20 2.10764 -0.00003 0.00007 -0.00021 -0.00015 2.10750 A21 2.08575 0.00002 0.00015 0.00017 0.00033 2.08607 A22 2.10468 -0.00002 -0.00008 -0.00012 -0.00021 2.10447 A23 2.08842 0.00001 0.00003 -0.00013 -0.00009 2.08833 A24 2.09006 0.00001 0.00005 0.00024 0.00030 2.09035 A25 2.09332 0.00002 0.00005 0.00000 0.00005 2.09337 A26 2.09539 -0.00002 0.00018 -0.00012 0.00006 2.09545 A27 2.09447 0.00000 -0.00023 0.00012 -0.00011 2.09436 A28 2.09141 0.00001 0.00013 -0.00006 0.00007 2.09148 A29 2.09640 -0.00002 0.00014 -0.00011 0.00002 2.09643 A30 2.09537 0.00000 -0.00026 0.00017 -0.00009 2.09528 A31 1.64622 0.00001 0.00171 0.00070 0.00236 1.64858 A32 1.88425 -0.00012 -0.00110 -0.00045 -0.00153 1.88272 A33 1.82157 0.00005 0.00053 -0.00045 0.00010 1.82167 A34 1.98148 0.00002 0.00516 0.00129 0.00636 1.98784 D1 -2.02177 0.00004 0.01264 0.00469 0.01733 -2.00444 D2 1.12064 0.00005 0.01221 0.00371 0.01593 1.13657 D3 0.00489 0.00003 0.01303 0.00500 0.01803 0.02292 D4 -3.13588 0.00004 0.01261 0.00401 0.01663 -3.11926 D5 2.15577 0.00001 0.01228 0.00443 0.01669 2.17246 D6 -0.98500 0.00002 0.01185 0.00344 0.01528 -0.96972 D7 0.68774 -0.00001 -0.01584 -0.00591 -0.02178 0.66596 D8 2.79673 -0.00009 -0.01627 -0.00600 -0.02229 2.77443 D9 -1.49250 0.00005 -0.01600 -0.00556 -0.02155 -1.51406 D10 0.01204 0.00004 -0.00149 -0.00082 -0.00229 0.00975 D11 -3.13820 0.00004 -0.00046 -0.00059 -0.00104 -3.13924 D12 -3.13039 0.00002 -0.00105 0.00019 -0.00085 -3.13124 D13 0.00255 0.00003 -0.00002 0.00042 0.00040 0.00295 D14 -0.00369 -0.00002 0.00072 0.00044 0.00116 -0.00253 D15 3.14075 -0.00003 0.00089 0.00049 0.00138 -3.14106 D16 3.13869 -0.00001 0.00032 -0.00050 -0.00018 3.13850 D17 -0.00006 -0.00002 0.00049 -0.00045 0.00004 -0.00002 D18 -2.78005 0.00007 -0.00247 -0.00095 -0.00341 -2.78346 D19 -0.64725 0.00002 -0.00366 -0.00147 -0.00512 -0.65238 D20 1.45717 -0.00008 -0.00321 -0.00177 -0.00498 1.45220 D21 0.37017 0.00007 -0.00350 -0.00117 -0.00466 0.36551 D22 2.50296 0.00001 -0.00469 -0.00170 -0.00637 2.49659 D23 -1.67579 -0.00009 -0.00423 -0.00199 -0.00623 -1.68202 D24 -0.00393 -0.00002 -0.00049 -0.00014 -0.00063 -0.00456 D25 -3.13813 -0.00002 -0.00107 0.00041 -0.00065 -3.13878 D26 3.12919 -0.00002 0.00051 0.00008 0.00059 3.12979 D27 -0.00501 -0.00001 -0.00006 0.00063 0.00057 -0.00444 D28 1.10249 0.00003 -0.00010 0.00040 0.00029 1.10277 D29 2.96344 0.00006 0.00090 0.00009 0.00098 2.96441 D30 -3.01467 -0.00003 0.00003 -0.00037 -0.00035 -3.01502 D31 -1.15372 0.00000 0.00102 -0.00068 0.00034 -1.15338 D32 -1.00141 -0.00004 -0.00195 0.00042 -0.00152 -1.00293 D33 0.85954 0.00000 -0.00095 0.00012 -0.00083 0.85871 D34 -0.00112 -0.00001 -0.00044 0.00019 -0.00025 -0.00137 D35 3.13934 -0.00001 0.00015 -0.00051 -0.00036 3.13899 D36 -3.13987 -0.00001 -0.00027 0.00024 -0.00003 -3.13990 D37 0.00059 -0.00001 0.00032 -0.00046 -0.00014 0.00045 D38 0.00277 0.00000 0.00055 -0.00013 0.00042 0.00318 D39 -3.13724 0.00000 0.00014 0.00043 0.00057 -3.13667 D40 3.13696 0.00000 0.00112 -0.00068 0.00044 3.13740 D41 -0.00304 0.00000 0.00071 -0.00012 0.00059 -0.00245 D42 -0.00023 0.00001 -0.00008 0.00010 0.00002 -0.00021 D43 -3.14069 0.00001 -0.00067 0.00080 0.00013 -3.14056 D44 3.13977 0.00001 0.00033 -0.00046 -0.00013 3.13964 D45 -0.00069 0.00001 -0.00026 0.00024 -0.00002 -0.00071 D46 -1.17118 0.00008 0.01046 0.00340 0.01387 -1.15732 D47 -3.08737 0.00019 0.01099 0.00374 0.01474 -3.07263 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.030527 0.001800 NO RMS Displacement 0.006326 0.001200 NO Predicted change in Energy=-2.865144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580895 0.642866 -0.032337 2 6 0 -1.701614 -0.361133 -0.118532 3 6 0 -1.521020 -1.747287 0.034867 4 6 0 -0.179357 -2.323535 0.310907 5 1 0 -3.137531 1.216827 -0.483394 6 1 0 -0.719204 1.313813 0.846769 7 6 0 -2.990455 0.143077 -0.366411 8 6 0 -2.630925 -2.606633 -0.065588 9 1 0 -0.101256 -3.395170 0.057847 10 6 0 -3.904022 -2.094823 -0.309750 11 6 0 -4.085234 -0.714502 -0.461003 12 1 0 -2.493808 -3.680316 0.055491 13 1 0 -4.757894 -2.767246 -0.381342 14 1 0 -5.079081 -0.312695 -0.650825 15 16 0 1.036838 -1.359197 -0.645752 16 8 0 0.723359 0.119854 0.190743 17 8 0 2.372137 -1.752456 -0.199578 18 1 0 -0.536801 1.265227 -0.951587 19 1 0 0.051729 -2.271603 1.397371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507134 0.000000 3 C 2.569277 1.406261 0.000000 4 C 3.013069 2.520458 1.486042 0.000000 5 H 2.658810 2.164472 3.415798 4.681440 0.000000 6 H 1.114508 2.168497 3.266868 3.716031 2.761711 7 C 2.483420 1.405981 2.427703 3.800686 1.090072 8 C 3.842262 2.430781 1.407287 2.496413 3.879441 9 H 4.067422 3.434769 2.175265 1.103875 5.548192 10 C 4.314519 2.809422 2.432744 3.782943 3.403629 11 C 3.782406 2.433886 2.808509 4.294265 2.151436 12 H 4.728303 3.416845 2.164103 2.694954 4.968580 13 H 5.403516 3.898628 3.419196 4.651784 4.302189 14 H 4.639968 3.419498 3.897182 5.382909 2.477315 15 S 2.646052 2.961960 2.675162 1.823259 4.907913 16 O 1.422809 2.491484 2.923653 2.607582 4.069924 17 O 3.806039 4.305554 3.900213 2.663990 6.265272 18 H 1.110990 2.166983 3.319190 3.821109 2.642980 19 H 3.307326 3.003676 2.145894 1.111980 5.087023 6 7 8 9 10 6 H 0.000000 7 C 2.828606 0.000000 8 C 4.456116 2.789384 0.000000 9 H 4.814435 4.587664 2.652593 0.000000 10 C 4.806184 2.417853 1.393680 4.035723 0.000000 11 C 4.141798 1.393890 2.418993 4.829831 1.400357 12 H 5.358793 3.878529 1.089153 2.409485 2.153112 13 H 5.871483 3.405003 2.156269 4.719264 1.089208 14 H 4.888440 2.156612 3.405602 5.897678 2.161729 15 S 3.529346 4.307429 3.917291 2.436287 5.006610 16 O 1.984162 3.755446 4.330203 3.612900 5.154410 17 O 4.478084 5.690191 5.077223 2.980344 6.286456 18 H 1.808236 2.760810 4.490173 4.788315 4.800008 19 H 3.708465 4.265734 3.073942 1.755030 4.312016 11 12 13 14 15 11 C 0.000000 12 H 3.405209 0.000000 13 H 2.161614 2.480041 0.000000 14 H 1.088675 4.303880 2.490101 0.000000 15 S 5.165789 4.283082 5.969207 6.204809 0.000000 16 O 4.923768 4.980938 6.221476 5.879086 1.727884 17 O 6.545481 5.240145 7.204178 7.602446 1.461762 18 H 4.092845 5.413176 5.865462 4.817946 3.075300 19 H 4.795057 3.203883 5.151888 5.861539 2.444846 16 17 18 19 16 O 0.000000 17 O 2.525146 0.000000 18 H 2.050561 4.258385 0.000000 19 H 2.761540 2.864271 4.286389 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 0.332181 1.752104 0.192329 2 6 0 -0.784308 0.744227 0.096992 3 6 0 -0.594553 -0.644101 0.215775 4 6 0 0.753514 -1.219212 0.461299 5 1 0 -2.232971 2.322308 -0.212807 6 1 0 0.201643 2.401692 1.088500 7 6 0 -2.078823 1.246957 -0.122728 8 6 0 -1.701165 -1.506976 0.109414 9 1 0 0.833946 -2.284238 0.182388 10 6 0 -2.979930 -0.996647 -0.106613 11 6 0 -3.170244 0.385795 -0.223379 12 1 0 -1.556923 -2.582409 0.203715 13 1 0 -3.831136 -1.671914 -0.183013 14 1 0 -4.168517 0.786427 -0.391185 15 16 0 1.952330 -0.226250 -0.487985 16 8 0 1.641888 1.231237 0.386625 17 8 0 3.295258 -0.622409 -0.068046 18 1 0 0.361268 2.395870 -0.712667 19 1 0 0.998211 -1.191245 1.545661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3943149 0.6899307 0.5582703 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 339.8420914711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 -0.000069 -0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722208413940E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9979 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 0.000097707 0.000158987 -0.000069236 2 6 -0.000264776 0.000001708 -0.000028683 3 6 0.000031915 -0.000111507 -0.000023103 4 6 -0.000084788 -0.000165228 0.000374690 5 1 -0.000016032 -0.000006749 0.000002153 6 1 -0.000015837 -0.000047340 0.000063011 7 6 0.000095946 0.000022971 -0.000007690 8 6 -0.000029788 0.000031282 -0.000032137 9 1 -0.000032647 -0.000084366 -0.000119369 10 6 -0.000007827 0.000126294 0.000007579 11 6 -0.000013445 -0.000143079 0.000001942 12 1 -0.000007590 0.000006138 -0.000003286 13 1 0.000006640 0.000004802 -0.000022477 14 1 0.000013345 -0.000004504 0.000014625 15 16 -0.000043518 0.000063165 -0.000267360 16 8 0.000106739 0.000219410 0.000036958 17 8 0.000134906 -0.000080417 0.000094286 18 1 -0.000018587 -0.000118854 0.000059325 19 1 0.000047638 0.000127287 -0.000081228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374690 RMS 0.000102084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204347 RMS 0.000052047 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -8.03D-06 DEPred=-2.87D-06 R= 2.80D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 1.5767D+00 1.8472D-01 Trust test= 2.80D+00 RLast= 6.16D-02 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00136 0.01243 0.01520 0.01660 0.02052 Eigenvalues --- 0.02067 0.02087 0.02123 0.02128 0.02149 Eigenvalues --- 0.02436 0.04598 0.05663 0.06676 0.06813 Eigenvalues --- 0.07607 0.09382 0.11152 0.11820 0.12038 Eigenvalues --- 0.14422 0.16000 0.16005 0.16040 0.16063 Eigenvalues --- 0.19155 0.20233 0.22001 0.22699 0.23962 Eigenvalues --- 0.24800 0.28239 0.29410 0.30802 0.31748 Eigenvalues --- 0.32495 0.33155 0.34753 0.34839 0.34934 Eigenvalues --- 0.35030 0.35169 0.36845 0.38983 0.41388 Eigenvalues --- 0.44567 0.45552 0.45968 0.46969 0.55363 Eigenvalues --- 0.64373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.07041166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73510 -0.90294 -0.14236 0.40089 -0.09068 Iteration 1 RMS(Cart)= 0.00450452 RMS(Int)= 0.00002296 Iteration 2 RMS(Cart)= 0.00002611 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84807 0.00015 0.00029 0.00002 0.00030 2.84837 R2 2.10611 0.00002 0.00055 -0.00027 0.00028 2.10640 R3 2.68872 0.00004 -0.00010 0.00013 0.00002 2.68874 R4 2.09947 -0.00012 -0.00061 0.00015 -0.00046 2.09901 R5 2.65745 0.00007 0.00002 -0.00004 -0.00002 2.65743 R6 2.65692 -0.00006 -0.00026 0.00016 -0.00010 2.65682 R7 2.80821 0.00005 -0.00051 0.00013 -0.00037 2.80784 R8 2.65939 0.00000 0.00006 0.00003 0.00009 2.65947 R9 2.08602 0.00011 0.00062 -0.00018 0.00045 2.08647 R10 3.44546 0.00020 0.00080 0.00048 0.00128 3.44674 R11 2.10134 -0.00006 -0.00038 -0.00008 -0.00046 2.10087 R12 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R13 2.63407 0.00002 -0.00020 0.00019 -0.00001 2.63406 R14 2.63367 -0.00001 -0.00024 0.00016 -0.00008 2.63360 R15 2.05820 -0.00001 -0.00009 0.00005 -0.00004 2.05816 R16 2.64629 -0.00013 0.00022 -0.00043 -0.00021 2.64608 R17 2.05831 -0.00001 -0.00001 0.00000 -0.00001 2.05829 R18 2.05730 -0.00002 -0.00002 -0.00003 -0.00004 2.05725 R19 3.26523 0.00016 -0.00141 0.00023 -0.00118 3.26404 R20 2.76233 0.00017 0.00046 -0.00018 0.00029 2.76262 A1 1.93250 -0.00004 -0.00125 0.00005 -0.00119 1.93132 A2 2.03280 0.00008 0.00188 0.00023 0.00206 2.03485 A3 1.93410 -0.00007 -0.00054 0.00007 -0.00046 1.93365 A4 1.78378 -0.00002 0.00000 0.00006 0.00008 1.78387 A5 1.89688 0.00007 0.00141 -0.00001 0.00139 1.89827 A6 1.87472 -0.00001 -0.00142 -0.00041 -0.00182 1.87290 A7 2.15905 -0.00002 -0.00042 0.00015 -0.00030 2.15875 A8 2.04074 -0.00001 0.00017 -0.00009 0.00010 2.04084 A9 2.08340 0.00003 0.00025 -0.00006 0.00020 2.08359 A10 2.11582 0.00000 -0.00039 -0.00023 -0.00063 2.11518 A11 2.08615 -0.00006 -0.00007 -0.00009 -0.00016 2.08599 A12 2.08120 0.00006 0.00046 0.00032 0.00080 2.08200 A13 1.97985 -0.00004 -0.00042 0.00004 -0.00037 1.97948 A14 1.87515 -0.00002 -0.00019 -0.00043 -0.00062 1.87453 A15 1.92944 0.00006 0.00133 0.00002 0.00135 1.93079 A16 1.92408 0.00000 -0.00078 -0.00003 -0.00081 1.92327 A17 1.82825 0.00008 0.00080 0.00051 0.00131 1.82956 A18 1.92766 -0.00007 -0.00075 -0.00010 -0.00085 1.92680 A19 2.08961 0.00002 -0.00004 0.00016 0.00012 2.08973 A20 2.10750 -0.00001 -0.00019 0.00005 -0.00015 2.10735 A21 2.08607 -0.00001 0.00023 -0.00021 0.00002 2.08610 A22 2.10447 0.00001 -0.00014 0.00012 -0.00003 2.10444 A23 2.08833 0.00000 -0.00004 0.00001 -0.00003 2.08830 A24 2.09035 -0.00001 0.00019 -0.00012 0.00006 2.09042 A25 2.09337 0.00002 0.00009 0.00000 0.00010 2.09347 A26 2.09545 -0.00001 -0.00002 0.00007 0.00005 2.09550 A27 2.09436 -0.00002 -0.00007 -0.00008 -0.00015 2.09421 A28 2.09148 0.00001 0.00006 -0.00002 0.00004 2.09152 A29 2.09643 -0.00001 -0.00004 0.00009 0.00004 2.09647 A30 2.09528 -0.00001 -0.00002 -0.00006 -0.00008 2.09519 A31 1.64858 0.00003 0.00150 0.00008 0.00156 1.65014 A32 1.88272 -0.00007 -0.00108 -0.00013 -0.00120 1.88152 A33 1.82167 -0.00001 -0.00045 -0.00012 -0.00056 1.82111 A34 1.98784 -0.00009 0.00301 0.00039 0.00335 1.99118 D1 -2.00444 0.00001 0.00974 0.00185 0.01160 -1.99284 D2 1.13657 0.00001 0.00909 0.00193 0.01102 1.14759 D3 0.02292 0.00001 0.01008 0.00212 0.01220 0.03512 D4 -3.11926 0.00001 0.00942 0.00220 0.01162 -3.10763 D5 2.17246 -0.00001 0.00916 0.00179 0.01094 2.18341 D6 -0.96972 0.00000 0.00850 0.00187 0.01036 -0.95935 D7 0.66596 -0.00003 -0.01239 -0.00249 -0.01489 0.65107 D8 2.77443 -0.00005 -0.01291 -0.00226 -0.01518 2.75925 D9 -1.51406 0.00001 -0.01188 -0.00241 -0.01428 -1.52834 D10 0.00975 0.00000 -0.00128 0.00003 -0.00125 0.00850 D11 -3.13924 0.00001 -0.00018 0.00000 -0.00018 -3.13942 D12 -3.13124 0.00000 -0.00061 -0.00005 -0.00065 -3.13190 D13 0.00295 0.00001 0.00050 -0.00008 0.00042 0.00337 D14 -0.00253 -0.00001 0.00032 0.00016 0.00047 -0.00206 D15 -3.14106 -0.00001 0.00054 -0.00011 0.00042 -3.14063 D16 3.13850 0.00000 -0.00031 0.00023 -0.00008 3.13842 D17 -0.00002 0.00000 -0.00009 -0.00004 -0.00013 -0.00015 D18 -2.78346 0.00004 -0.00158 -0.00098 -0.00256 -2.78602 D19 -0.65238 0.00000 -0.00298 -0.00129 -0.00426 -0.65664 D20 1.45220 -0.00007 -0.00323 -0.00166 -0.00489 1.44730 D21 0.36551 0.00003 -0.00269 -0.00094 -0.00362 0.36189 D22 2.49659 -0.00001 -0.00408 -0.00125 -0.00532 2.49127 D23 -1.68202 -0.00008 -0.00433 -0.00162 -0.00596 -1.68798 D24 -0.00456 0.00000 -0.00055 0.00018 -0.00037 -0.00493 D25 -3.13878 -0.00001 -0.00050 -0.00003 -0.00053 -3.13932 D26 3.12979 0.00000 0.00054 0.00014 0.00067 3.13046 D27 -0.00444 0.00000 0.00058 -0.00006 0.00051 -0.00393 D28 1.10277 0.00004 0.00044 0.00077 0.00120 1.10398 D29 2.96441 0.00003 0.00031 0.00065 0.00095 2.96537 D30 -3.01502 -0.00002 -0.00070 0.00053 -0.00017 -3.01519 D31 -1.15338 -0.00004 -0.00083 0.00041 -0.00042 -1.15380 D32 -1.00293 0.00003 -0.00063 0.00107 0.00044 -1.00249 D33 0.85871 0.00002 -0.00076 0.00095 0.00019 0.85890 D34 -0.00137 0.00000 -0.00028 0.00007 -0.00021 -0.00158 D35 3.13899 0.00000 -0.00041 0.00026 -0.00014 3.13884 D36 -3.13990 0.00000 -0.00006 -0.00020 -0.00026 -3.14015 D37 0.00045 0.00000 -0.00018 -0.00001 -0.00019 0.00026 D38 0.00318 0.00000 0.00018 -0.00015 0.00004 0.00322 D39 -3.13667 -0.00001 0.00022 -0.00059 -0.00037 -3.13704 D40 3.13740 0.00000 0.00014 0.00006 0.00020 3.13760 D41 -0.00245 -0.00001 0.00018 -0.00039 -0.00021 -0.00266 D42 -0.00021 0.00001 0.00023 0.00002 0.00026 0.00004 D43 -3.14056 0.00000 0.00036 -0.00017 0.00019 -3.14037 D44 3.13964 0.00001 0.00020 0.00047 0.00067 3.14031 D45 -0.00071 0.00001 0.00032 0.00028 0.00060 -0.00011 D46 -1.15732 0.00003 0.00780 0.00114 0.00895 -1.14836 D47 -3.07263 0.00009 0.00856 0.00127 0.00984 -3.06279 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.020554 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-1.533697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580949 0.642638 -0.030469 2 6 0 -1.701814 -0.361320 -0.118002 3 6 0 -1.521335 -1.747339 0.036666 4 6 0 -0.179628 -2.322444 0.313825 5 1 0 -3.137167 1.216552 -0.485637 6 1 0 -0.715449 1.305921 0.855209 7 6 0 -2.990243 0.142879 -0.367751 8 6 0 -2.631171 -2.606711 -0.064951 9 1 0 -0.101910 -3.395119 0.064046 10 6 0 -3.903865 -2.094921 -0.311026 11 6 0 -4.084888 -0.714779 -0.463111 12 1 0 -2.494205 -3.680337 0.056589 13 1 0 -4.757662 -2.767293 -0.383866 14 1 0 -5.078531 -0.313152 -0.654246 15 16 0 1.035221 -1.361947 -0.649675 16 8 0 0.726060 0.121192 0.179867 17 8 0 2.370791 -1.754837 -0.203490 18 1 0 -0.542610 1.271499 -0.945249 19 1 0 0.054321 -2.265411 1.399168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507293 0.000000 3 C 2.569207 1.406252 0.000000 4 C 3.011861 2.519828 1.485846 0.000000 5 H 2.659099 2.164503 3.415899 4.680884 0.000000 6 H 1.114658 2.167891 3.262187 3.707457 2.769580 7 C 2.483590 1.405930 2.427791 3.800252 1.090073 8 C 3.842248 2.430699 1.407332 2.496866 3.879478 9 H 4.067172 3.434642 2.175015 1.104111 5.548193 10 C 4.314477 2.809209 2.432726 3.783139 3.403552 11 C 3.782506 2.433736 2.808516 4.294097 2.151447 12 H 4.728238 3.416758 2.164106 2.695794 4.968594 13 H 5.403466 3.898409 3.419206 4.652210 4.302021 14 H 4.640137 3.419370 3.897165 5.382719 2.477361 15 S 2.648354 2.962312 2.674989 1.823937 4.907585 16 O 1.422821 2.493215 2.926209 2.609516 4.070287 17 O 3.806651 4.305266 3.899535 2.663537 6.264692 18 H 1.110747 2.166609 3.321964 3.825370 2.635524 19 H 3.302147 3.001895 2.146508 1.111734 5.085484 6 7 8 9 10 6 H 0.000000 7 C 2.832488 0.000000 8 C 4.452570 2.789420 0.000000 9 H 4.806469 4.587629 2.652431 0.000000 10 C 4.805396 2.417782 1.393640 4.035598 0.000000 11 C 4.144191 1.393886 2.418931 4.829723 1.400246 12 H 5.353927 3.878543 1.089130 2.409249 2.153097 13 H 5.870764 3.404868 2.156260 4.719196 1.089201 14 H 4.892477 2.156615 3.405473 5.897560 2.161559 15 S 3.528037 4.306779 3.915836 2.436442 5.004648 16 O 1.984344 3.756497 4.332712 3.614331 5.156388 17 O 4.473697 5.689376 5.075875 2.979320 6.284786 18 H 1.809062 2.756483 4.491940 4.794811 4.799277 19 H 3.693623 4.265118 3.077661 1.755904 4.315213 11 12 13 14 15 11 C 0.000000 12 H 3.405127 0.000000 13 H 2.161415 2.480098 0.000000 14 H 1.088652 4.303714 2.489753 0.000000 15 S 5.164218 4.281423 5.966837 6.203060 0.000000 16 O 4.925189 4.983666 6.223532 5.880278 1.727258 17 O 6.544075 5.238643 7.202253 7.600923 1.461914 18 H 4.089681 5.416002 5.864611 4.813562 3.084146 19 H 4.796414 3.209286 5.156188 5.862933 2.444620 16 17 18 19 16 O 0.000000 17 O 2.524200 0.000000 18 H 2.049052 4.265774 0.000000 19 H 2.762934 2.862731 4.285131 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 0.331837 1.752319 0.197014 2 6 0 -0.784525 0.744307 0.099131 3 6 0 -0.594620 -0.643936 0.218556 4 6 0 0.753483 -1.217751 0.465727 5 1 0 -2.232835 2.322202 -0.213472 6 1 0 0.204542 2.393600 1.099796 7 6 0 -2.078634 1.246892 -0.122971 8 6 0 -1.700914 -1.507007 0.109904 9 1 0 0.833992 -2.283728 0.189553 10 6 0 -2.979286 -0.996829 -0.108534 11 6 0 -3.169671 0.385473 -0.225511 12 1 0 -1.556626 -2.582412 0.204179 13 1 0 -3.830231 -1.672171 -0.187056 14 1 0 -4.167745 0.785817 -0.395021 15 16 0 1.951232 -0.227689 -0.489217 16 8 0 1.644138 1.233534 0.379081 17 8 0 3.294268 -0.623393 -0.068668 18 1 0 0.355583 2.402937 -0.702926 19 1 0 1.000344 -1.185166 1.549217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3925047 0.6900790 0.5583750 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 339.8371129669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000062 0.000026 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722233936461E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9979 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 -0.000070097 0.000038874 0.000053493 2 6 -0.000039285 0.000031314 -0.000013465 3 6 -0.000054843 -0.000094652 -0.000021216 4 6 0.000013236 -0.000137567 0.000098243 5 1 -0.000012265 -0.000005750 0.000002358 6 1 0.000000112 -0.000013697 -0.000027016 7 6 0.000092649 0.000042151 -0.000000448 8 6 0.000077469 0.000027329 -0.000011741 9 1 -0.000013838 0.000018276 -0.000007046 10 6 -0.000030954 0.000035095 -0.000008675 11 6 -0.000034054 -0.000048177 -0.000002527 12 1 -0.000005542 -0.000004532 0.000007249 13 1 0.000000256 -0.000015098 -0.000003569 14 1 -0.000000506 0.000013356 0.000005601 15 16 -0.000030174 -0.000108240 -0.000153456 16 8 0.000063824 0.000164668 0.000107366 17 8 0.000057697 -0.000022926 0.000010063 18 1 -0.000004735 0.000008090 -0.000007668 19 1 -0.000008947 0.000071485 -0.000027545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164668 RMS 0.000054183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195629 RMS 0.000028139 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.55D-06 DEPred=-1.53D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 1.5767D+00 1.2625D-01 Trust test= 1.66D+00 RLast= 4.21D-02 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.01152 0.01502 0.01656 0.02047 Eigenvalues --- 0.02068 0.02088 0.02119 0.02125 0.02150 Eigenvalues --- 0.02504 0.04596 0.05472 0.06394 0.06916 Eigenvalues --- 0.07438 0.09699 0.11199 0.11595 0.12125 Eigenvalues --- 0.14396 0.16000 0.16008 0.16046 0.16095 Eigenvalues --- 0.18229 0.20233 0.22001 0.22700 0.23624 Eigenvalues --- 0.24773 0.28036 0.28935 0.30706 0.31725 Eigenvalues --- 0.32472 0.33036 0.33814 0.34834 0.34917 Eigenvalues --- 0.34952 0.35058 0.37399 0.39505 0.41542 Eigenvalues --- 0.44968 0.45647 0.46124 0.47082 0.51016 Eigenvalues --- 0.64231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.63516375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57890 -0.65703 -0.16825 0.42242 -0.17604 Iteration 1 RMS(Cart)= 0.00238997 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84837 0.00001 0.00008 -0.00004 0.00003 2.84841 R2 2.10640 -0.00003 -0.00004 -0.00004 -0.00008 2.10632 R3 2.68874 0.00006 0.00001 0.00017 0.00017 2.68891 R4 2.09901 0.00001 -0.00010 0.00008 -0.00002 2.09899 R5 2.65743 0.00007 0.00004 0.00009 0.00012 2.65755 R6 2.65682 -0.00004 0.00002 -0.00015 -0.00013 2.65669 R7 2.80784 0.00002 -0.00008 -0.00003 -0.00011 2.80773 R8 2.65947 -0.00005 0.00001 -0.00016 -0.00015 2.65932 R9 2.08647 -0.00002 0.00014 -0.00015 -0.00001 2.08646 R10 3.44674 0.00006 0.00051 0.00011 0.00062 3.44736 R11 2.10087 -0.00003 -0.00017 -0.00005 -0.00022 2.10065 R12 2.05994 0.00000 0.00001 -0.00003 -0.00002 2.05992 R13 2.63406 0.00004 0.00013 0.00000 0.00013 2.63419 R14 2.63360 0.00004 0.00009 -0.00001 0.00008 2.63368 R15 2.05816 0.00000 0.00001 0.00000 0.00001 2.05817 R16 2.64608 -0.00001 -0.00007 0.00005 -0.00002 2.64606 R17 2.05829 0.00001 0.00003 0.00001 0.00004 2.05833 R18 2.05725 0.00000 0.00001 0.00000 0.00001 2.05726 R19 3.26404 0.00020 -0.00010 0.00007 -0.00002 3.26402 R20 2.76262 0.00006 0.00006 0.00007 0.00013 2.76275 A1 1.93132 0.00001 -0.00036 0.00012 -0.00024 1.93108 A2 2.03485 0.00000 0.00071 0.00006 0.00077 2.03562 A3 1.93365 -0.00001 -0.00014 0.00000 -0.00013 1.93351 A4 1.78387 0.00000 0.00006 0.00015 0.00021 1.78408 A5 1.89827 0.00000 0.00044 -0.00014 0.00030 1.89858 A6 1.87290 0.00000 -0.00070 -0.00020 -0.00091 1.87200 A7 2.15875 0.00003 0.00000 0.00004 0.00003 2.15878 A8 2.04084 -0.00004 -0.00008 -0.00002 -0.00010 2.04074 A9 2.08359 0.00001 0.00009 -0.00002 0.00007 2.08366 A10 2.11518 0.00000 -0.00029 -0.00017 -0.00046 2.11473 A11 2.08599 -0.00001 -0.00007 0.00008 0.00002 2.08600 A12 2.08200 0.00001 0.00035 0.00009 0.00044 2.08244 A13 1.97948 -0.00001 -0.00022 0.00016 -0.00006 1.97942 A14 1.87453 -0.00002 -0.00037 -0.00037 -0.00074 1.87379 A15 1.93079 0.00000 0.00038 -0.00001 0.00037 1.93117 A16 1.92327 0.00001 -0.00017 0.00010 -0.00006 1.92321 A17 1.82956 0.00003 0.00063 0.00020 0.00084 1.83040 A18 1.92680 0.00000 -0.00025 -0.00008 -0.00033 1.92647 A19 2.08973 0.00002 0.00010 0.00006 0.00016 2.08989 A20 2.10735 -0.00001 -0.00006 -0.00002 -0.00008 2.10727 A21 2.08610 -0.00001 -0.00004 -0.00004 -0.00008 2.08602 A22 2.10444 0.00001 0.00001 -0.00005 -0.00004 2.10440 A23 2.08830 0.00000 -0.00002 0.00007 0.00005 2.08835 A24 2.09042 -0.00001 0.00001 -0.00002 -0.00001 2.09041 A25 2.09347 0.00000 0.00003 -0.00001 0.00002 2.09349 A26 2.09550 -0.00001 0.00003 -0.00012 -0.00009 2.09541 A27 2.09421 0.00001 -0.00006 0.00013 0.00007 2.09428 A28 2.09152 0.00000 0.00000 0.00002 0.00002 2.09154 A29 2.09647 -0.00001 0.00003 -0.00013 -0.00010 2.09637 A30 2.09519 0.00001 -0.00002 0.00010 0.00008 2.09528 A31 1.65014 0.00001 0.00056 -0.00005 0.00051 1.65065 A32 1.88152 0.00000 -0.00042 0.00015 -0.00027 1.88125 A33 1.82111 -0.00001 -0.00039 0.00006 -0.00033 1.82078 A34 1.99118 -0.00005 0.00108 0.00015 0.00123 1.99241 D1 -1.99284 0.00000 0.00432 0.00117 0.00549 -1.98735 D2 1.14759 -0.00001 0.00403 0.00099 0.00503 1.15262 D3 0.03512 0.00001 0.00461 0.00149 0.00610 0.04123 D4 -3.10763 0.00000 0.00433 0.00131 0.00564 -3.10199 D5 2.18341 0.00000 0.00409 0.00126 0.00535 2.18876 D6 -0.95935 0.00000 0.00380 0.00109 0.00489 -0.95446 D7 0.65107 -0.00002 -0.00558 -0.00153 -0.00711 0.64396 D8 2.75925 -0.00001 -0.00559 -0.00125 -0.00683 2.75242 D9 -1.52834 -0.00001 -0.00533 -0.00141 -0.00674 -1.53508 D10 0.00850 -0.00001 -0.00050 -0.00008 -0.00058 0.00792 D11 -3.13942 -0.00001 -0.00017 -0.00003 -0.00020 -3.13962 D12 -3.13190 0.00000 -0.00021 0.00010 -0.00011 -3.13201 D13 0.00337 0.00000 0.00012 0.00015 0.00027 0.00364 D14 -0.00206 0.00000 0.00027 -0.00009 0.00017 -0.00188 D15 -3.14063 0.00001 0.00017 0.00016 0.00033 -3.14030 D16 3.13842 0.00000 -0.00001 -0.00026 -0.00027 3.13815 D17 -0.00015 0.00000 -0.00010 -0.00001 -0.00011 -0.00026 D18 -2.78602 0.00000 -0.00108 -0.00093 -0.00201 -2.78803 D19 -0.65664 -0.00002 -0.00169 -0.00096 -0.00265 -0.65928 D20 1.44730 -0.00004 -0.00200 -0.00128 -0.00329 1.44402 D21 0.36189 0.00000 -0.00140 -0.00099 -0.00239 0.35950 D22 2.49127 -0.00002 -0.00201 -0.00101 -0.00303 2.48824 D23 -1.68798 -0.00004 -0.00233 -0.00134 -0.00367 -1.69164 D24 -0.00493 0.00000 -0.00004 -0.00014 -0.00018 -0.00511 D25 -3.13932 0.00000 -0.00005 0.00009 0.00004 -3.13928 D26 3.13046 0.00000 0.00028 -0.00009 0.00020 3.13065 D27 -0.00393 0.00000 0.00027 0.00014 0.00041 -0.00352 D28 1.10398 0.00002 0.00063 0.00081 0.00144 1.10541 D29 2.96537 0.00002 0.00034 0.00088 0.00122 2.96659 D30 -3.01519 0.00000 0.00001 0.00083 0.00084 -3.01435 D31 -1.15380 -0.00001 -0.00028 0.00090 0.00062 -1.15318 D32 -1.00249 0.00004 0.00054 0.00110 0.00163 -1.00086 D33 0.85890 0.00003 0.00025 0.00116 0.00142 0.86032 D34 -0.00158 0.00000 0.00000 -0.00015 -0.00015 -0.00173 D35 3.13884 0.00000 -0.00003 -0.00020 -0.00023 3.13861 D36 -3.14015 0.00000 -0.00010 0.00010 0.00000 -3.14015 D37 0.00026 0.00000 -0.00013 0.00006 -0.00007 0.00019 D38 0.00322 0.00000 -0.00007 -0.00002 -0.00009 0.00313 D39 -3.13704 0.00000 -0.00024 0.00020 -0.00004 -3.13708 D40 3.13760 0.00000 -0.00005 -0.00025 -0.00030 3.13730 D41 -0.00266 0.00000 -0.00023 -0.00003 -0.00026 -0.00292 D42 0.00004 0.00000 0.00008 0.00017 0.00025 0.00030 D43 -3.14037 0.00000 0.00012 0.00021 0.00033 -3.14004 D44 3.14031 0.00000 0.00026 -0.00005 0.00021 3.14052 D45 -0.00011 0.00000 0.00029 -0.00001 0.00028 0.00018 D46 -1.14836 0.00000 0.00319 0.00043 0.00362 -1.14474 D47 -3.06279 0.00000 0.00353 0.00028 0.00381 -3.05898 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009205 0.001800 NO RMS Displacement 0.002391 0.001200 NO Predicted change in Energy=-3.537793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581039 0.642519 -0.029235 2 6 0 -1.701804 -0.361495 -0.117716 3 6 0 -1.521505 -1.747539 0.037529 4 6 0 -0.179773 -2.322006 0.315560 5 1 0 -3.136862 1.216411 -0.486527 6 1 0 -0.713707 1.302225 0.859334 7 6 0 -2.989945 0.142769 -0.368429 8 6 0 -2.631206 -2.606870 -0.064819 9 1 0 -0.102196 -3.395231 0.068132 10 6 0 -3.903721 -2.095041 -0.311984 11 6 0 -4.084603 -0.714920 -0.464322 12 1 0 -2.494427 -3.680473 0.057190 13 1 0 -4.757441 -2.767476 -0.385422 14 1 0 -5.078104 -0.313185 -0.656001 15 16 0 1.033893 -1.363432 -0.651955 16 8 0 0.727272 0.121664 0.174996 17 8 0 2.370024 -1.756011 -0.206950 18 1 0 -0.545287 1.274699 -0.941816 19 1 0 0.055395 -2.261540 1.400334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507312 0.000000 3 C 2.569302 1.406317 0.000000 4 C 3.011363 2.519506 1.485786 0.000000 5 H 2.659079 2.164532 3.415993 4.680610 0.000000 6 H 1.114615 2.167701 3.260208 3.703488 2.773154 7 C 2.483472 1.405862 2.427835 3.800004 1.090063 8 C 3.842262 2.430698 1.407252 2.497070 3.879562 9 H 4.067210 3.434653 2.174917 1.104106 5.548340 10 C 4.314441 2.809156 2.432667 3.783268 3.403565 11 C 3.782447 2.433676 2.808492 4.294024 2.151453 12 H 4.728296 3.416790 2.164069 2.696259 4.968684 13 H 5.403450 3.898375 3.419129 4.652405 4.302076 14 H 4.640022 3.419281 3.897146 5.382652 2.477258 15 S 2.649458 2.961981 2.674507 1.824263 4.906949 16 O 1.422911 2.493899 2.927425 2.610366 4.070333 17 O 3.807007 4.304930 3.899211 2.663613 6.264124 18 H 1.110736 2.166519 3.323559 3.827648 2.631909 19 H 3.298829 3.000399 2.146637 1.111618 5.083984 6 7 8 9 10 6 H 0.000000 7 C 2.834255 0.000000 8 C 4.451054 2.789514 0.000000 9 H 4.802711 4.587714 2.652372 0.000000 10 C 4.805163 2.417843 1.393684 4.035662 0.000000 11 C 4.145345 1.393953 2.418975 4.829818 1.400235 12 H 5.351791 3.878642 1.089136 2.409201 2.153136 13 H 5.870577 3.404976 2.156260 4.719226 1.089220 14 H 4.894257 2.156618 3.405553 5.897714 2.161604 15 S 3.527581 4.305845 3.914564 2.436684 5.003085 16 O 1.984556 3.756788 4.333795 3.614967 5.157230 17 O 4.472043 5.688648 5.075083 2.979025 6.283777 18 H 1.809217 2.754340 4.492968 4.798393 4.799053 19 H 3.685731 4.264191 3.079570 1.756375 4.316753 11 12 13 14 15 11 C 0.000000 12 H 3.405163 0.000000 13 H 2.161463 2.480061 0.000000 14 H 1.088657 4.303795 2.489896 0.000000 15 S 5.162827 4.280257 5.965059 6.201576 0.000000 16 O 4.925723 4.984924 6.224410 5.880649 1.727245 17 O 6.543113 5.237958 7.201089 7.599869 1.461983 18 H 4.088196 5.417646 5.864384 4.811392 3.088296 19 H 4.796724 3.212320 5.158322 5.863225 2.444575 16 17 18 19 16 O 0.000000 17 O 2.523922 0.000000 18 H 2.048455 4.268990 0.000000 19 H 2.762704 2.862941 4.283862 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 0.331679 1.752510 0.199496 2 6 0 -0.784446 0.744350 0.100165 3 6 0 -0.594605 -0.643922 0.220120 4 6 0 0.753503 -1.216992 0.468624 5 1 0 -2.232534 2.322174 -0.214013 6 1 0 0.205866 2.390064 1.105070 7 6 0 -2.078253 1.246901 -0.123336 8 6 0 -1.700636 -1.507047 0.110254 9 1 0 0.834122 -2.283543 0.194726 10 6 0 -2.978818 -0.996926 -0.109702 11 6 0 -3.169175 0.385351 -0.226885 12 1 0 -1.556445 -2.582434 0.204960 13 1 0 -3.829590 -1.672404 -0.189195 14 1 0 -4.167097 0.785720 -0.397271 15 16 0 1.950274 -0.228548 -0.489840 16 8 0 1.645196 1.234598 0.375898 17 8 0 3.293745 -0.623797 -0.070009 18 1 0 0.353104 2.406458 -0.698071 19 1 0 1.001155 -1.181021 1.551707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3912527 0.6902346 0.5584938 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 339.8358460363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 -0.000036 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722240362859E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9979 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 -0.000043685 -0.000028187 0.000033257 2 6 0.000027646 0.000029086 0.000004445 3 6 -0.000046846 -0.000030316 -0.000019864 4 6 0.000044433 -0.000051566 -0.000023700 5 1 -0.000006058 -0.000001748 -0.000003146 6 1 0.000001218 0.000004185 -0.000021407 7 6 0.000029818 0.000006923 0.000005397 8 6 0.000053689 0.000014819 -0.000000684 9 1 0.000005813 0.000028257 0.000035407 10 6 -0.000033415 0.000043576 -0.000005948 11 6 -0.000014425 -0.000047571 0.000000408 12 1 -0.000003928 -0.000002748 -0.000000702 13 1 0.000003648 -0.000003264 -0.000001593 14 1 0.000001505 0.000004136 -0.000001052 15 16 -0.000011231 -0.000120564 -0.000051859 16 8 0.000010959 0.000091448 0.000091662 17 8 -0.000001634 0.000001338 -0.000028322 18 1 -0.000001644 0.000032208 -0.000012251 19 1 -0.000015861 0.000029991 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120564 RMS 0.000033456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126822 RMS 0.000017805 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -6.43D-07 DEPred=-3.54D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 2.04D-02 DXMaxT set to 9.38D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00881 0.01476 0.01654 0.02033 Eigenvalues --- 0.02067 0.02093 0.02111 0.02125 0.02152 Eigenvalues --- 0.02400 0.04611 0.05741 0.06093 0.07211 Eigenvalues --- 0.07405 0.09498 0.11218 0.11587 0.12283 Eigenvalues --- 0.14601 0.15914 0.16000 0.16027 0.16061 Eigenvalues --- 0.17695 0.20240 0.22001 0.22720 0.23688 Eigenvalues --- 0.24789 0.26519 0.29348 0.31229 0.31580 Eigenvalues --- 0.31935 0.32497 0.33827 0.34835 0.34925 Eigenvalues --- 0.34953 0.35062 0.37395 0.39042 0.41504 Eigenvalues --- 0.43765 0.45572 0.45858 0.46394 0.50576 Eigenvalues --- 0.64599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.09795257D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.10792 -1.13091 -0.15406 0.30330 -0.12624 Iteration 1 RMS(Cart)= 0.00263745 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84841 -0.00002 -0.00005 0.00001 -0.00004 2.84837 R2 2.10632 -0.00001 -0.00021 0.00006 -0.00015 2.10617 R3 2.68891 0.00002 0.00023 -0.00009 0.00014 2.68905 R4 2.09899 0.00003 0.00013 -0.00001 0.00012 2.09911 R5 2.65755 0.00002 0.00009 0.00005 0.00015 2.65770 R6 2.65669 -0.00001 -0.00012 0.00001 -0.00011 2.65658 R7 2.80773 0.00002 0.00000 0.00000 0.00000 2.80773 R8 2.65932 -0.00003 -0.00021 0.00000 -0.00022 2.65911 R9 2.08646 -0.00003 -0.00014 -0.00004 -0.00019 2.08627 R10 3.44736 -0.00002 0.00044 0.00001 0.00045 3.44781 R11 2.10065 0.00000 -0.00014 0.00000 -0.00015 2.10051 R12 2.05992 0.00000 -0.00003 0.00001 -0.00001 2.05991 R13 2.63419 0.00002 0.00012 0.00006 0.00017 2.63436 R14 2.63368 0.00003 0.00008 0.00008 0.00016 2.63384 R15 2.05817 0.00000 0.00002 0.00000 0.00002 2.05819 R16 2.64606 -0.00004 -0.00012 -0.00005 -0.00017 2.64590 R17 2.05833 0.00000 0.00003 -0.00001 0.00002 2.05834 R18 2.05726 0.00000 0.00000 0.00000 0.00000 2.05727 R19 3.26402 0.00013 0.00025 0.00007 0.00032 3.26434 R20 2.76275 -0.00001 0.00006 -0.00008 -0.00002 2.76272 A1 1.93108 0.00001 0.00004 -0.00007 -0.00003 1.93104 A2 2.03562 -0.00001 0.00044 0.00009 0.00053 2.03615 A3 1.93351 0.00000 -0.00001 0.00002 0.00001 1.93353 A4 1.78408 0.00000 0.00026 0.00000 0.00026 1.78434 A5 1.89858 -0.00002 -0.00002 -0.00004 -0.00006 1.89852 A6 1.87200 0.00000 -0.00072 -0.00001 -0.00074 1.87126 A7 2.15878 0.00002 0.00015 -0.00013 0.00002 2.15880 A8 2.04074 -0.00001 -0.00015 0.00017 0.00002 2.04076 A9 2.08366 -0.00001 0.00001 -0.00004 -0.00003 2.08363 A10 2.11473 0.00000 -0.00042 -0.00017 -0.00059 2.11414 A11 2.08600 0.00000 0.00004 0.00004 0.00007 2.08608 A12 2.08244 0.00000 0.00038 0.00013 0.00051 2.08296 A13 1.97942 0.00001 0.00003 0.00021 0.00024 1.97966 A14 1.87379 -0.00001 -0.00075 -0.00035 -0.00110 1.87270 A15 1.93117 -0.00001 0.00009 0.00005 0.00014 1.93131 A16 1.92321 0.00000 0.00013 0.00012 0.00025 1.92346 A17 1.83040 0.00000 0.00067 0.00001 0.00069 1.83109 A18 1.92647 0.00001 -0.00015 -0.00004 -0.00019 1.92629 A19 2.08989 0.00000 0.00018 0.00001 0.00018 2.09008 A20 2.10727 0.00001 -0.00005 0.00001 -0.00004 2.10723 A21 2.08602 -0.00001 -0.00013 -0.00002 -0.00015 2.08587 A22 2.10440 0.00001 -0.00002 -0.00002 -0.00004 2.10436 A23 2.08835 0.00000 0.00007 0.00003 0.00010 2.08845 A24 2.09041 -0.00001 -0.00005 -0.00001 -0.00006 2.09035 A25 2.09349 0.00000 0.00001 0.00000 0.00001 2.09350 A26 2.09541 0.00000 -0.00009 -0.00001 -0.00011 2.09531 A27 2.09428 0.00001 0.00009 0.00001 0.00010 2.09438 A28 2.09154 0.00000 0.00001 0.00001 0.00003 2.09157 A29 2.09637 0.00000 -0.00010 -0.00002 -0.00013 2.09624 A30 2.09528 0.00001 0.00009 0.00001 0.00010 2.09537 A31 1.65065 -0.00001 0.00026 -0.00029 -0.00002 1.65063 A32 1.88125 0.00002 -0.00003 0.00011 0.00008 1.88133 A33 1.82078 0.00000 -0.00031 0.00013 -0.00018 1.82060 A34 1.99241 -0.00002 0.00074 0.00000 0.00074 1.99316 D1 -1.98735 0.00000 0.00397 0.00095 0.00492 -1.98243 D2 1.15262 -0.00001 0.00360 0.00104 0.00464 1.15726 D3 0.04123 0.00000 0.00463 0.00096 0.00559 0.04681 D4 -3.10199 0.00000 0.00426 0.00104 0.00531 -3.09669 D5 2.18876 0.00001 0.00397 0.00103 0.00500 2.19376 D6 -0.95446 0.00000 0.00361 0.00112 0.00473 -0.94974 D7 0.64396 -0.00001 -0.00522 -0.00081 -0.00604 0.63793 D8 2.75242 0.00000 -0.00475 -0.00085 -0.00560 2.74682 D9 -1.53508 -0.00001 -0.00493 -0.00090 -0.00583 -1.54091 D10 0.00792 -0.00001 -0.00045 0.00007 -0.00039 0.00753 D11 -3.13962 -0.00001 -0.00024 0.00017 -0.00007 -3.13969 D12 -3.13201 0.00000 -0.00008 -0.00002 -0.00010 -3.13211 D13 0.00364 -0.00001 0.00014 0.00008 0.00021 0.00386 D14 -0.00188 0.00001 0.00017 0.00005 0.00021 -0.00167 D15 -3.14030 0.00001 0.00030 -0.00023 0.00007 -3.14023 D16 3.13815 0.00000 -0.00018 0.00013 -0.00006 3.13810 D17 -0.00026 0.00000 -0.00005 -0.00015 -0.00019 -0.00045 D18 -2.78803 -0.00002 -0.00186 -0.00103 -0.00289 -2.79092 D19 -0.65928 -0.00002 -0.00220 -0.00099 -0.00320 -0.66248 D20 1.44402 -0.00002 -0.00280 -0.00122 -0.00402 1.43999 D21 0.35950 -0.00002 -0.00207 -0.00113 -0.00321 0.35629 D22 2.48824 -0.00002 -0.00242 -0.00109 -0.00351 2.48473 D23 -1.69164 -0.00001 -0.00301 -0.00132 -0.00434 -1.69598 D24 -0.00511 0.00001 -0.00005 -0.00002 -0.00007 -0.00518 D25 -3.13928 0.00000 0.00016 -0.00024 -0.00008 -3.13936 D26 3.13065 0.00000 0.00016 0.00008 0.00024 3.13089 D27 -0.00352 0.00000 0.00037 -0.00014 0.00022 -0.00330 D28 1.10541 0.00002 0.00144 0.00095 0.00239 1.10781 D29 2.96659 0.00001 0.00119 0.00101 0.00221 2.96879 D30 -3.01435 0.00002 0.00107 0.00106 0.00213 -3.01222 D31 -1.15318 0.00001 0.00083 0.00112 0.00194 -1.15124 D32 -1.00086 0.00002 0.00188 0.00112 0.00300 -0.99785 D33 0.86032 0.00002 0.00163 0.00118 0.00281 0.86313 D34 -0.00173 0.00000 -0.00013 0.00015 0.00002 -0.00170 D35 3.13861 0.00000 -0.00015 0.00017 0.00003 3.13864 D36 -3.14015 0.00000 0.00001 -0.00012 -0.00011 -3.14026 D37 0.00019 0.00000 -0.00001 -0.00010 -0.00011 0.00008 D38 0.00313 0.00000 -0.00012 0.00002 -0.00010 0.00304 D39 -3.13708 0.00000 -0.00010 -0.00016 -0.00025 -3.13734 D40 3.13730 0.00000 -0.00033 0.00025 -0.00008 3.13722 D41 -0.00292 0.00000 -0.00031 0.00007 -0.00024 -0.00316 D42 0.00030 0.00000 0.00021 -0.00009 0.00012 0.00042 D43 -3.14004 0.00000 0.00023 -0.00011 0.00012 -3.13993 D44 3.14052 0.00000 0.00019 0.00009 0.00028 3.14079 D45 0.00018 0.00000 0.00021 0.00007 0.00027 0.00045 D46 -1.14474 -0.00001 0.00236 -0.00007 0.00229 -1.14246 D47 -3.05898 -0.00003 0.00236 -0.00012 0.00224 -3.05674 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010264 0.001800 NO RMS Displacement 0.002638 0.001200 NO Predicted change in Energy=-2.581833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581065 0.642315 -0.027681 2 6 0 -1.701770 -0.361648 -0.117138 3 6 0 -1.521712 -1.747751 0.038555 4 6 0 -0.179879 -2.321496 0.317586 5 1 0 -3.136598 1.216211 -0.487352 6 1 0 -0.711923 1.298833 0.863415 7 6 0 -2.989635 0.142619 -0.368926 8 6 0 -2.631222 -2.607034 -0.064679 9 1 0 -0.102259 -3.395353 0.073377 10 6 0 -3.903569 -2.095167 -0.313104 11 6 0 -4.084281 -0.715139 -0.465678 12 1 0 -2.494652 -3.680646 0.057585 13 1 0 -4.757142 -2.767702 -0.387449 14 1 0 -5.077571 -0.313295 -0.658222 15 16 0 1.031983 -1.364939 -0.654627 16 8 0 0.728279 0.121702 0.170979 17 8 0 2.369070 -1.757338 -0.212381 18 1 0 -0.547550 1.277771 -0.938148 19 1 0 0.056462 -2.256875 1.401787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507290 0.000000 3 C 2.569361 1.406394 0.000000 4 C 3.010704 2.519155 1.485785 0.000000 5 H 2.659211 2.164585 3.416066 4.680330 0.000000 6 H 1.114536 2.167597 3.258500 3.699700 2.776769 7 C 2.483416 1.405802 2.427826 3.799723 1.090056 8 C 3.842236 2.430718 1.407138 2.497347 3.879595 9 H 4.067214 3.434836 2.175006 1.104007 5.548707 10 C 4.314430 2.809165 2.432613 3.783499 3.403503 11 C 3.782465 2.433679 2.808434 4.293977 2.151438 12 H 4.728327 3.416861 2.164038 2.696862 4.968728 13 H 5.403450 3.898393 3.419034 4.652689 4.302059 14 H 4.639972 3.419232 3.897089 5.382608 2.477087 15 S 2.650294 2.961232 2.673650 1.824503 4.905853 16 O 1.422985 2.494349 2.928284 2.610644 4.070457 17 O 3.807328 4.304504 3.898877 2.663884 6.263384 18 H 1.110800 2.166558 3.325165 3.829722 2.628721 19 H 3.294711 2.998399 2.146681 1.111541 5.082008 6 7 8 9 10 6 H 0.000000 7 C 2.836100 0.000000 8 C 4.449816 2.789556 0.000000 9 H 4.799087 4.588008 2.652576 0.000000 10 C 4.805209 2.417867 1.393768 4.036063 0.000000 11 C 4.146729 1.394044 2.418976 4.830178 1.400148 12 H 5.350018 3.878695 1.089147 2.409395 2.153183 13 H 5.870704 3.405055 2.156278 4.719560 1.089229 14 H 4.896245 2.156624 3.405607 5.898140 2.161587 15 S 3.527229 4.304390 3.912788 2.437022 5.000954 16 O 1.984764 3.756969 4.334487 3.615107 5.157796 17 O 4.471022 5.687712 5.074122 2.978627 6.282537 18 H 1.809168 2.752519 4.494034 4.802036 4.798984 19 H 3.677406 4.262828 3.081684 1.756701 4.318431 11 12 13 14 15 11 C 0.000000 12 H 3.405136 0.000000 13 H 2.161453 2.479996 0.000000 14 H 1.088659 4.303824 2.490002 0.000000 15 S 5.160824 4.278657 5.962643 6.199405 0.000000 16 O 4.926090 4.985779 6.224978 5.880875 1.727415 17 O 6.541871 5.237155 7.199610 7.598454 1.461971 18 H 4.086977 5.419279 5.864281 4.809463 3.091800 19 H 4.796887 3.215927 5.160727 5.863398 2.444592 16 17 18 19 16 O 0.000000 17 O 2.523876 0.000000 18 H 2.048022 4.271451 0.000000 19 H 2.761133 2.864128 4.281804 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 0.331664 1.752714 0.202039 2 6 0 -0.784239 0.744477 0.101339 3 6 0 -0.594519 -0.643826 0.222027 4 6 0 0.753648 -1.215996 0.472272 5 1 0 -2.232159 2.322066 -0.215158 6 1 0 0.207196 2.387143 1.109893 7 6 0 -2.077737 1.246867 -0.123929 8 6 0 -1.700211 -1.507033 0.110866 9 1 0 0.834613 -2.283283 0.201763 10 6 0 -2.978197 -0.997033 -0.111034 11 6 0 -3.168501 0.385119 -0.228740 12 1 0 -1.556139 -2.582405 0.206049 13 1 0 -3.828710 -1.672704 -0.191751 14 1 0 -4.166191 0.785473 -0.400524 15 16 0 1.948910 -0.229453 -0.490481 16 8 0 1.646130 1.235370 0.373567 17 8 0 3.293152 -0.624227 -0.072716 18 1 0 0.351207 2.409751 -0.693393 19 1 0 1.001919 -1.175669 1.554981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3898695 0.6904577 0.5586914 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 339.8392452115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000043 0.000021 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722245583025E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9979 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 0.000000145 -0.000047851 -0.000016783 2 6 0.000026596 0.000035822 0.000006569 3 6 -0.000010531 0.000003280 -0.000002869 4 6 0.000040335 0.000051935 -0.000102867 5 1 0.000004321 0.000002928 0.000000653 6 1 -0.000005297 0.000016836 0.000007904 7 6 -0.000012448 -0.000023706 -0.000006685 8 6 0.000014367 -0.000005205 -0.000004574 9 1 0.000013913 0.000008124 0.000054197 10 6 -0.000005823 -0.000001235 -0.000005178 11 6 0.000007071 0.000004119 0.000005083 12 1 0.000000034 0.000003228 -0.000001498 13 1 0.000002106 0.000002950 0.000006088 14 1 -0.000000941 -0.000000567 -0.000003065 15 16 -0.000027556 -0.000076841 0.000036520 16 8 -0.000015605 0.000006601 0.000048590 17 8 -0.000016782 0.000007603 -0.000039043 18 1 -0.000002721 0.000020643 0.000000230 19 1 -0.000011183 -0.000008663 0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102867 RMS 0.000025788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071195 RMS 0.000013231 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -5.22D-07 DEPred=-2.58D-07 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.95D-02 DXMaxT set to 9.38D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00559 0.01466 0.01656 0.01945 Eigenvalues --- 0.02060 0.02084 0.02103 0.02126 0.02149 Eigenvalues --- 0.02181 0.04574 0.05829 0.06120 0.06910 Eigenvalues --- 0.07923 0.09290 0.11131 0.11609 0.12070 Eigenvalues --- 0.14456 0.16000 0.16013 0.16020 0.16065 Eigenvalues --- 0.18353 0.20035 0.22001 0.22695 0.23847 Eigenvalues --- 0.24906 0.26129 0.30179 0.30898 0.31721 Eigenvalues --- 0.32362 0.32850 0.34160 0.34845 0.34925 Eigenvalues --- 0.34946 0.35082 0.35822 0.39043 0.41401 Eigenvalues --- 0.44494 0.45726 0.45869 0.46565 0.52342 Eigenvalues --- 0.65697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.00365488D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.44094 -2.06601 0.40095 0.32650 -0.10238 Iteration 1 RMS(Cart)= 0.00238910 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84837 -0.00003 -0.00015 0.00006 -0.00009 2.84828 R2 2.10617 0.00002 -0.00015 0.00012 -0.00003 2.10613 R3 2.68905 0.00000 0.00007 0.00003 0.00010 2.68915 R4 2.09911 0.00001 0.00025 -0.00012 0.00013 2.09924 R5 2.65770 -0.00001 0.00013 0.00002 0.00015 2.65785 R6 2.65658 0.00000 -0.00005 -0.00006 -0.00011 2.65647 R7 2.80773 -0.00001 0.00005 -0.00005 0.00000 2.80773 R8 2.65911 -0.00001 -0.00020 0.00000 -0.00020 2.65890 R9 2.08627 -0.00002 -0.00034 0.00010 -0.00024 2.08603 R10 3.44781 -0.00007 0.00012 -0.00013 -0.00001 3.44780 R11 2.10051 0.00001 -0.00002 0.00002 0.00000 2.10051 R12 2.05991 0.00000 -0.00001 0.00001 0.00000 2.05991 R13 2.63436 -0.00001 0.00016 -0.00003 0.00012 2.63449 R14 2.63384 0.00000 0.00018 -0.00005 0.00014 2.63398 R15 2.05819 0.00000 0.00003 -0.00003 0.00000 2.05819 R16 2.64590 0.00000 -0.00012 0.00000 -0.00012 2.64578 R17 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05834 R18 2.05727 0.00000 0.00001 0.00000 0.00001 2.05728 R19 3.26434 0.00003 0.00034 0.00005 0.00038 3.26472 R20 2.76272 -0.00003 -0.00016 0.00006 -0.00010 2.76262 A1 1.93104 0.00000 0.00019 -0.00013 0.00007 1.93111 A2 2.03615 -0.00001 0.00011 0.00005 0.00015 2.03631 A3 1.93353 0.00001 0.00019 -0.00005 0.00014 1.93367 A4 1.78434 0.00001 0.00023 0.00002 0.00025 1.78459 A5 1.89852 -0.00001 -0.00043 0.00012 -0.00031 1.89821 A6 1.87126 0.00000 -0.00035 0.00000 -0.00034 1.87092 A7 2.15880 -0.00001 0.00000 -0.00012 -0.00012 2.15868 A8 2.04076 0.00002 0.00012 0.00011 0.00023 2.04099 A9 2.08363 -0.00001 -0.00012 0.00001 -0.00011 2.08351 A10 2.11414 0.00001 -0.00049 -0.00008 -0.00058 2.11356 A11 2.08608 0.00001 0.00014 0.00001 0.00015 2.08623 A12 2.08296 -0.00001 0.00035 0.00007 0.00042 2.08338 A13 1.97966 0.00001 0.00050 0.00002 0.00052 1.98018 A14 1.87270 0.00000 -0.00099 -0.00019 -0.00117 1.87152 A15 1.93131 -0.00001 -0.00014 0.00008 -0.00005 1.93126 A16 1.92346 0.00000 0.00043 0.00023 0.00066 1.92411 A17 1.83109 -0.00002 0.00018 -0.00014 0.00004 1.83113 A18 1.92629 0.00002 0.00005 0.00001 0.00006 1.92634 A19 2.09008 -0.00001 0.00012 -0.00005 0.00007 2.09015 A20 2.10723 0.00001 0.00002 -0.00002 0.00000 2.10723 A21 2.08587 0.00000 -0.00014 0.00006 -0.00008 2.08580 A22 2.10436 0.00000 -0.00005 -0.00003 -0.00008 2.10428 A23 2.08845 0.00000 0.00011 0.00000 0.00011 2.08856 A24 2.09035 0.00000 -0.00007 0.00003 -0.00003 2.09032 A25 2.09350 0.00000 -0.00002 0.00001 -0.00001 2.09349 A26 2.09531 0.00000 -0.00010 0.00001 -0.00009 2.09522 A27 2.09438 0.00000 0.00013 -0.00003 0.00010 2.09448 A28 2.09157 0.00000 0.00003 0.00002 0.00004 2.09161 A29 2.09624 0.00000 -0.00013 0.00002 -0.00011 2.09613 A30 2.09537 0.00000 0.00010 -0.00003 0.00007 2.09544 A31 1.65063 -0.00002 -0.00046 -0.00018 -0.00064 1.64999 A32 1.88133 0.00003 0.00040 0.00009 0.00049 1.88182 A33 1.82060 0.00000 0.00008 0.00004 0.00012 1.82071 A34 1.99316 0.00000 0.00020 -0.00013 0.00007 1.99322 D1 -1.98243 0.00000 0.00283 0.00060 0.00344 -1.97899 D2 1.15726 0.00000 0.00271 0.00050 0.00321 1.16046 D3 0.04681 0.00000 0.00335 0.00056 0.00391 0.05072 D4 -3.09669 0.00000 0.00322 0.00046 0.00368 -3.09300 D5 2.19376 0.00001 0.00312 0.00057 0.00369 2.19745 D6 -0.94974 0.00000 0.00299 0.00047 0.00346 -0.94628 D7 0.63793 0.00000 -0.00315 -0.00035 -0.00349 0.63443 D8 2.74682 0.00000 -0.00268 -0.00047 -0.00315 2.74367 D9 -1.54091 -0.00001 -0.00319 -0.00032 -0.00351 -1.54442 D10 0.00753 -0.00001 -0.00015 -0.00014 -0.00029 0.00724 D11 -3.13969 -0.00001 -0.00004 -0.00004 -0.00008 -3.13977 D12 -3.13211 0.00000 -0.00002 -0.00004 -0.00006 -3.13217 D13 0.00386 0.00000 0.00009 0.00006 0.00015 0.00401 D14 -0.00167 0.00000 0.00021 -0.00013 0.00008 -0.00159 D15 -3.14023 0.00001 -0.00005 0.00029 0.00023 -3.13999 D16 3.13810 0.00000 0.00009 -0.00022 -0.00014 3.13796 D17 -0.00045 0.00000 -0.00017 0.00019 0.00002 -0.00044 D18 -2.79092 -0.00002 -0.00269 -0.00063 -0.00332 -2.79424 D19 -0.66248 -0.00002 -0.00253 -0.00046 -0.00299 -0.66547 D20 1.43999 0.00000 -0.00315 -0.00052 -0.00368 1.43632 D21 0.35629 -0.00002 -0.00280 -0.00073 -0.00353 0.35277 D22 2.48473 -0.00002 -0.00263 -0.00056 -0.00319 2.48153 D23 -1.69598 0.00000 -0.00326 -0.00062 -0.00388 -1.69986 D24 -0.00518 0.00000 0.00003 -0.00023 -0.00020 -0.00538 D25 -3.13936 0.00000 -0.00009 0.00005 -0.00004 -3.13940 D26 3.13089 0.00000 0.00013 -0.00013 0.00000 3.13089 D27 -0.00330 0.00000 0.00001 0.00015 0.00016 -0.00314 D28 1.10781 0.00001 0.00231 0.00064 0.00295 1.11076 D29 2.96879 0.00001 0.00230 0.00063 0.00293 2.97172 D30 -3.01222 0.00002 0.00255 0.00068 0.00323 -3.00899 D31 -1.15124 0.00002 0.00254 0.00068 0.00321 -1.14803 D32 -0.99785 0.00001 0.00305 0.00065 0.00370 -0.99415 D33 0.86313 0.00001 0.00304 0.00064 0.00368 0.86682 D34 -0.00170 0.00000 0.00015 -0.00028 -0.00013 -0.00184 D35 3.13864 0.00000 0.00018 -0.00027 -0.00009 3.13855 D36 -3.14026 0.00000 -0.00011 0.00013 0.00002 -3.14024 D37 0.00008 0.00000 -0.00008 0.00015 0.00006 0.00014 D38 0.00304 0.00000 -0.00005 0.00014 0.00008 0.00312 D39 -3.13734 0.00000 -0.00019 0.00036 0.00016 -3.13717 D40 3.13722 0.00000 0.00007 -0.00015 -0.00008 3.13714 D41 -0.00316 0.00000 -0.00007 0.00007 0.00000 -0.00316 D42 0.00042 0.00000 -0.00004 0.00012 0.00008 0.00050 D43 -3.13993 0.00000 -0.00006 0.00010 0.00004 -3.13989 D44 3.14079 0.00000 0.00010 -0.00010 0.00000 3.14079 D45 0.00045 0.00000 0.00008 -0.00012 -0.00004 0.00041 D46 -1.14246 -0.00002 0.00044 -0.00020 0.00024 -1.14221 D47 -3.05674 -0.00004 0.00015 -0.00025 -0.00010 -3.05684 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011851 0.001800 NO RMS Displacement 0.002390 0.001200 NO Predicted change in Energy=-1.231886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580999 0.642063 -0.026152 2 6 0 -1.701747 -0.361688 -0.116660 3 6 0 -1.521898 -1.747864 0.039335 4 6 0 -0.179967 -2.320897 0.319365 5 1 0 -3.136400 1.216047 -0.488029 6 1 0 -0.710667 1.296382 0.866711 7 6 0 -2.989387 0.142477 -0.369469 8 6 0 -2.631149 -2.607199 -0.064779 9 1 0 -0.102111 -3.395419 0.078760 10 6 0 -3.903384 -2.095332 -0.314179 11 6 0 -4.083984 -0.715371 -0.466914 12 1 0 -2.494700 -3.680803 0.057682 13 1 0 -4.756841 -2.767950 -0.389054 14 1 0 -5.077115 -0.313466 -0.660177 15 16 0 1.029890 -1.366061 -0.657018 16 8 0 0.728826 0.121160 0.168932 17 8 0 2.368149 -1.758617 -0.218653 18 1 0 -0.548719 1.280071 -0.934962 19 1 0 0.057168 -2.252465 1.403161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507244 0.000000 3 C 2.569306 1.406472 0.000000 4 C 3.009874 2.518815 1.485786 0.000000 5 H 2.659485 2.164577 3.416065 4.679994 0.000000 6 H 1.114518 2.167592 3.257312 3.696747 2.779560 7 C 2.483502 1.405743 2.427764 3.799414 1.090055 8 C 3.842175 2.430802 1.407030 2.497564 3.879642 9 H 4.067138 3.435193 2.175267 1.103880 5.549214 10 C 4.314456 2.809224 2.432526 3.783661 3.403486 11 C 3.782565 2.433685 2.808311 4.293867 2.151450 12 H 4.728261 3.416971 2.164008 2.697371 4.968774 13 H 5.403475 3.898447 3.418910 4.652901 4.302075 14 H 4.640052 3.419188 3.896971 5.382503 2.476978 15 S 2.650570 2.960168 2.672509 1.824497 4.904469 16 O 1.423039 2.494472 2.928448 2.610015 4.070669 17 O 3.807597 4.304168 3.898607 2.664305 6.262687 18 H 1.110870 2.166671 3.326368 3.830964 2.626774 19 H 3.290666 2.996443 2.146646 1.111543 5.079965 6 7 8 9 10 6 H 0.000000 7 C 2.837640 0.000000 8 C 4.449030 2.789604 0.000000 9 H 4.796270 4.588462 2.652910 0.000000 10 C 4.805379 2.417900 1.393840 4.036621 0.000000 11 C 4.147888 1.394110 2.418977 4.830707 1.400084 12 H 5.348801 3.878743 1.089147 2.409642 2.153227 13 H 5.870882 3.405123 2.156284 4.720072 1.089224 14 H 4.897843 2.156619 3.405651 5.898740 2.161575 15 S 3.527023 4.302669 3.910803 2.437435 4.998657 16 O 1.984989 3.757052 4.334512 3.614542 5.157868 17 O 4.471033 5.686835 5.073140 2.978214 6.281292 18 H 1.809010 2.751502 4.494953 4.804925 4.799218 19 H 3.670376 4.261392 3.083461 1.756631 4.319713 11 12 13 14 15 11 C 0.000000 12 H 3.405115 0.000000 13 H 2.161452 2.479950 0.000000 14 H 1.088663 4.303852 2.490095 0.000000 15 S 5.158609 4.276864 5.960147 6.197054 0.000000 16 O 4.926177 4.985822 6.225018 5.880924 1.727617 17 O 6.540643 5.236264 7.198143 7.597062 1.461916 18 H 4.086436 5.420559 5.864536 4.808455 3.093748 19 H 4.796767 3.219083 5.162600 5.863270 2.444634 16 17 18 19 16 O 0.000000 17 O 2.524116 0.000000 18 H 2.047872 4.272569 0.000000 19 H 2.758358 2.866147 4.279337 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 0.331810 1.752880 0.204089 2 6 0 -0.783984 0.744713 0.102183 3 6 0 -0.594362 -0.643607 0.223740 4 6 0 0.753863 -1.214843 0.475810 5 1 0 -2.231781 2.321926 -0.216677 6 1 0 0.208077 2.385375 1.113369 7 6 0 -2.077224 1.246796 -0.124871 8 6 0 -1.699651 -1.507012 0.111490 9 1 0 0.835357 -2.282962 0.209291 10 6 0 -2.977496 -0.997215 -0.112143 11 6 0 -3.167797 0.384810 -0.230577 12 1 0 -1.555615 -2.582332 0.207307 13 1 0 -3.827780 -1.673083 -0.193548 14 1 0 -4.165304 0.785066 -0.403672 15 16 0 1.947408 -0.230128 -0.490927 16 8 0 1.646702 1.235546 0.372807 17 8 0 3.292636 -0.624658 -0.076310 18 1 0 0.350453 2.412115 -0.689831 19 1 0 1.002405 -1.170289 1.558293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3887477 0.6907106 0.5589346 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 339.8484873820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 -0.000040 0.000015 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722249579724E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9979 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 0.000033006 -0.000010714 -0.000042620 2 6 -0.000001210 0.000012446 0.000002764 3 6 0.000021082 0.000013627 0.000003031 4 6 0.000022832 0.000081524 -0.000078633 5 1 0.000008278 0.000003766 -0.000004040 6 1 -0.000006423 0.000003976 0.000021500 7 6 -0.000033191 -0.000021398 0.000003444 8 6 -0.000026196 -0.000011646 0.000002954 9 1 0.000008132 -0.000020593 0.000032142 10 6 0.000016161 -0.000025035 0.000004553 11 6 0.000015581 0.000032160 -0.000002489 12 1 0.000004746 0.000004371 -0.000005199 13 1 -0.000002324 0.000005307 0.000001774 14 1 -0.000002282 -0.000004835 -0.000003227 15 16 -0.000023421 -0.000018708 0.000048251 16 8 -0.000019525 -0.000018137 0.000007532 17 8 -0.000014899 0.000004092 -0.000020301 18 1 -0.000001083 -0.000008218 0.000012500 19 1 0.000000735 -0.000021987 0.000016065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081524 RMS 0.000022813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054719 RMS 0.000009955 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -4.00D-07 DEPred=-1.23D-07 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.59D-02 DXMaxT set to 9.38D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00433 0.01460 0.01657 0.01732 Eigenvalues --- 0.02051 0.02070 0.02111 0.02123 0.02137 Eigenvalues --- 0.02160 0.04549 0.05461 0.06289 0.06528 Eigenvalues --- 0.07674 0.09414 0.11112 0.11509 0.11910 Eigenvalues --- 0.14309 0.16000 0.16014 0.16065 0.16173 Eigenvalues --- 0.18286 0.19950 0.22002 0.22706 0.23678 Eigenvalues --- 0.24769 0.26811 0.29586 0.30688 0.31657 Eigenvalues --- 0.32438 0.33122 0.33659 0.34835 0.34913 Eigenvalues --- 0.34959 0.35065 0.36282 0.39268 0.41472 Eigenvalues --- 0.45386 0.45861 0.45893 0.47075 0.52101 Eigenvalues --- 0.65880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.19883534D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74750 -1.04846 -0.04743 0.49055 -0.14217 Iteration 1 RMS(Cart)= 0.00097722 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84828 -0.00001 -0.00002 0.00001 -0.00002 2.84826 R2 2.10613 0.00002 0.00009 -0.00001 0.00008 2.10621 R3 2.68915 -0.00002 -0.00002 0.00000 -0.00002 2.68914 R4 2.09924 -0.00001 0.00000 -0.00004 -0.00003 2.09921 R5 2.65785 -0.00001 0.00002 0.00002 0.00004 2.65789 R6 2.65647 0.00001 -0.00002 0.00000 -0.00002 2.65645 R7 2.80773 -0.00001 -0.00001 -0.00001 -0.00002 2.80771 R8 2.65890 0.00001 -0.00002 0.00000 -0.00002 2.65888 R9 2.08603 0.00001 -0.00006 0.00006 0.00000 2.08603 R10 3.44780 -0.00005 -0.00018 -0.00009 -0.00027 3.44754 R11 2.10051 0.00001 0.00006 0.00002 0.00008 2.10059 R12 2.05991 0.00000 0.00001 0.00000 0.00001 2.05992 R13 2.63449 -0.00002 0.00000 -0.00001 -0.00002 2.63447 R14 2.63398 -0.00001 0.00001 -0.00001 0.00000 2.63398 R15 2.05819 0.00000 -0.00002 0.00000 -0.00002 2.05817 R16 2.64578 0.00002 -0.00006 0.00010 0.00004 2.64581 R17 2.05834 0.00000 -0.00003 0.00002 -0.00001 2.05833 R18 2.05728 0.00000 0.00000 0.00001 0.00001 2.05728 R19 3.26472 -0.00002 0.00003 0.00005 0.00007 3.26480 R20 2.76262 -0.00002 -0.00007 0.00001 -0.00007 2.76255 A1 1.93111 -0.00001 -0.00002 -0.00008 -0.00010 1.93101 A2 2.03631 0.00000 -0.00002 0.00002 -0.00001 2.03630 A3 1.93367 0.00000 0.00008 0.00002 0.00010 1.93377 A4 1.78459 0.00000 0.00004 0.00001 0.00006 1.78464 A5 1.89821 0.00000 -0.00012 0.00008 -0.00004 1.89817 A6 1.87092 0.00000 0.00003 -0.00004 -0.00002 1.87091 A7 2.15868 -0.00002 -0.00015 0.00000 -0.00015 2.15853 A8 2.04099 0.00002 0.00022 -0.00003 0.00019 2.04118 A9 2.08351 0.00000 -0.00007 0.00003 -0.00003 2.08348 A10 2.11356 0.00001 -0.00018 -0.00002 -0.00021 2.11335 A11 2.08623 0.00000 0.00006 0.00000 0.00007 2.08630 A12 2.08338 -0.00001 0.00012 0.00002 0.00014 2.08352 A13 1.98018 0.00000 0.00028 -0.00003 0.00026 1.98043 A14 1.87152 0.00000 -0.00038 -0.00005 -0.00043 1.87109 A15 1.93126 0.00000 -0.00002 0.00002 0.00000 1.93126 A16 1.92411 0.00000 0.00032 0.00013 0.00045 1.92456 A17 1.83113 -0.00002 -0.00028 -0.00013 -0.00041 1.83072 A18 1.92634 0.00001 0.00009 0.00006 0.00016 1.92650 A19 2.09015 -0.00001 -0.00004 -0.00002 -0.00006 2.09009 A20 2.10723 0.00000 0.00002 -0.00002 0.00000 2.10723 A21 2.08580 0.00001 0.00002 0.00004 0.00006 2.08586 A22 2.10428 0.00000 -0.00004 -0.00002 -0.00006 2.10423 A23 2.08856 0.00000 0.00003 -0.00003 0.00000 2.08857 A24 2.09032 0.00001 0.00001 0.00005 0.00005 2.09037 A25 2.09349 0.00000 0.00000 0.00001 0.00001 2.09350 A26 2.09522 0.00001 0.00000 0.00001 0.00002 2.09523 A27 2.09448 -0.00001 0.00000 -0.00002 -0.00003 2.09446 A28 2.09161 0.00000 0.00002 0.00000 0.00002 2.09163 A29 2.09613 0.00001 0.00000 0.00002 0.00001 2.09614 A30 2.09544 -0.00001 -0.00002 -0.00001 -0.00003 2.09541 A31 1.64999 -0.00001 -0.00043 0.00003 -0.00040 1.64959 A32 1.88182 0.00001 0.00026 0.00003 0.00029 1.88211 A33 1.82071 0.00000 0.00018 -0.00006 0.00012 1.82084 A34 1.99322 0.00000 -0.00013 0.00001 -0.00012 1.99310 D1 -1.97899 0.00000 0.00083 0.00046 0.00128 -1.97771 D2 1.16046 0.00000 0.00082 0.00042 0.00124 1.16170 D3 0.05072 0.00000 0.00085 0.00043 0.00128 0.05200 D4 -3.09300 0.00000 0.00084 0.00039 0.00123 -3.09178 D5 2.19745 0.00000 0.00094 0.00040 0.00133 2.19878 D6 -0.94628 0.00000 0.00093 0.00035 0.00129 -0.94499 D7 0.63443 0.00001 -0.00044 -0.00038 -0.00081 0.63362 D8 2.74367 -0.00001 -0.00045 -0.00046 -0.00090 2.74277 D9 -1.54442 0.00000 -0.00055 -0.00038 -0.00093 -1.54535 D10 0.00724 0.00000 -0.00007 -0.00021 -0.00029 0.00696 D11 -3.13977 0.00000 0.00000 -0.00013 -0.00012 -3.13989 D12 -3.13217 0.00000 -0.00007 -0.00017 -0.00024 -3.13240 D13 0.00401 0.00000 0.00001 -0.00008 -0.00007 0.00393 D14 -0.00159 0.00000 0.00000 0.00025 0.00025 -0.00135 D15 -3.13999 0.00000 0.00010 -0.00004 0.00006 -3.13994 D16 3.13796 0.00000 0.00000 0.00021 0.00020 3.13816 D17 -0.00044 0.00000 0.00009 -0.00008 0.00001 -0.00043 D18 -2.79424 -0.00001 -0.00128 -0.00016 -0.00143 -2.79567 D19 -0.66547 0.00000 -0.00096 -0.00005 -0.00100 -0.66647 D20 1.43632 0.00001 -0.00109 0.00001 -0.00108 1.43524 D21 0.35277 -0.00001 -0.00135 -0.00024 -0.00159 0.35117 D22 2.48153 -0.00001 -0.00103 -0.00013 -0.00117 2.48037 D23 -1.69986 0.00001 -0.00117 -0.00007 -0.00124 -1.70110 D24 -0.00538 0.00000 -0.00012 0.00015 0.00003 -0.00535 D25 -3.13940 0.00000 -0.00009 -0.00007 -0.00016 -3.13956 D26 3.13089 0.00000 -0.00004 0.00024 0.00019 3.13108 D27 -0.00314 0.00000 -0.00002 0.00002 0.00000 -0.00313 D28 1.11076 0.00001 0.00115 0.00011 0.00127 1.11202 D29 2.97172 0.00001 0.00124 0.00007 0.00131 2.97303 D30 -3.00899 0.00001 0.00146 0.00013 0.00158 -3.00741 D31 -1.14803 0.00002 0.00154 0.00008 0.00162 -1.14640 D32 -0.99415 0.00000 0.00136 0.00008 0.00144 -0.99272 D33 0.86682 0.00000 0.00144 0.00004 0.00148 0.86829 D34 -0.00184 0.00000 -0.00008 0.00018 0.00009 -0.00174 D35 3.13855 0.00000 -0.00001 0.00015 0.00014 3.13869 D36 -3.14024 0.00000 0.00001 -0.00011 -0.00010 -3.14034 D37 0.00014 0.00000 0.00008 -0.00013 -0.00005 0.00009 D38 0.00312 0.00000 0.00013 -0.00006 0.00007 0.00319 D39 -3.13717 0.00000 0.00016 -0.00015 0.00001 -3.13716 D40 3.13714 0.00000 0.00010 0.00016 0.00026 3.13740 D41 -0.00316 0.00000 0.00013 0.00007 0.00020 -0.00295 D42 0.00050 0.00000 -0.00003 -0.00011 -0.00013 0.00037 D43 -3.13989 0.00000 -0.00009 -0.00008 -0.00018 -3.14007 D44 3.14079 0.00000 -0.00006 -0.00002 -0.00008 3.14072 D45 0.00041 0.00000 -0.00013 0.00001 -0.00012 0.00029 D46 -1.14221 -0.00001 -0.00050 0.00010 -0.00039 -1.14261 D47 -3.05684 -0.00002 -0.00068 0.00007 -0.00060 -3.05744 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005438 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-4.618247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580943 0.641959 -0.025485 2 6 0 -1.701780 -0.361639 -0.116431 3 6 0 -1.521971 -1.747828 0.039709 4 6 0 -0.179969 -2.320572 0.319940 5 1 0 -3.136274 1.216007 -0.488575 6 1 0 -0.710277 1.295424 0.868103 7 6 0 -2.989345 0.142451 -0.369717 8 6 0 -2.631127 -2.607237 -0.064643 9 1 0 -0.102039 -3.395440 0.080905 10 6 0 -3.903295 -2.095404 -0.314472 11 6 0 -4.083861 -0.715449 -0.467477 12 1 0 -2.494622 -3.680826 0.057788 13 1 0 -4.756733 -2.768019 -0.389531 14 1 0 -5.076933 -0.313624 -0.661240 15 16 0 1.028932 -1.366368 -0.657981 16 8 0 0.728925 0.120792 0.168545 17 8 0 2.367728 -1.759090 -0.221531 18 1 0 -0.548971 1.280889 -0.933636 19 1 0 0.057521 -2.250959 1.403627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507235 0.000000 3 C 2.569215 1.406496 0.000000 4 C 3.009433 2.518679 1.485777 0.000000 5 H 2.659643 2.164539 3.416047 4.679831 0.000000 6 H 1.114560 2.167544 3.256758 3.695557 2.780709 7 C 2.483627 1.405732 2.427751 3.799303 1.090063 8 C 3.842143 2.430859 1.407018 2.497650 3.879701 9 H 4.067095 3.435413 2.175438 1.103881 5.549444 10 C 4.314475 2.809240 2.432480 3.783693 3.403538 11 C 3.782638 2.433665 2.808261 4.293812 2.151485 12 H 4.728168 3.417009 2.163991 2.697523 4.968823 13 H 5.403490 3.898459 3.418878 4.652991 4.302111 14 H 4.640178 3.419178 3.896926 5.382454 2.477043 15 S 2.650495 2.959653 2.671963 1.824357 4.903702 16 O 1.423030 2.494449 2.928288 2.609458 4.070757 17 O 3.807641 4.304046 3.898478 2.664435 6.262312 18 H 1.110852 2.166723 3.326748 3.831205 2.626104 19 H 3.289220 2.995872 2.146674 1.111587 5.079430 6 7 8 9 10 6 H 0.000000 7 C 2.838256 0.000000 8 C 4.448645 2.789655 0.000000 9 H 4.795190 4.588712 2.653062 0.000000 10 C 4.805368 2.417923 1.393842 4.036826 0.000000 11 C 4.148308 1.394100 2.419002 4.830941 1.400104 12 H 5.348230 3.878784 1.089136 2.409655 2.153253 13 H 5.870862 3.405127 2.156294 4.720292 1.089221 14 H 4.898531 2.156621 3.405665 5.898979 2.161577 15 S 3.526885 4.301881 3.909967 2.437659 4.997635 16 O 1.985055 3.757090 4.334336 3.614149 5.157741 17 O 4.471183 5.686480 5.072723 2.978062 6.280722 18 H 1.809004 2.751266 4.495335 4.805944 4.799396 19 H 3.667851 4.261051 3.084086 1.756386 4.320200 11 12 13 14 15 11 C 0.000000 12 H 3.405151 0.000000 13 H 2.161453 2.480012 0.000000 14 H 1.088668 4.303880 2.490062 0.000000 15 S 5.157581 4.276035 5.959078 6.195956 0.000000 16 O 4.926127 4.985562 6.224879 5.880922 1.727655 17 O 6.540083 5.235794 7.197507 7.596427 1.461881 18 H 4.086333 5.420986 5.864722 4.808233 3.094144 19 H 4.796861 3.220130 5.163315 5.863409 2.444661 16 17 18 19 16 O 0.000000 17 O 2.524241 0.000000 18 H 2.047839 4.272669 0.000000 19 H 2.757066 2.867077 4.278385 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 0.331941 1.752914 0.204909 2 6 0 -0.783887 0.744846 0.102512 3 6 0 -0.594269 -0.643463 0.224476 4 6 0 0.754002 -1.214317 0.477113 5 1 0 -2.231535 2.321877 -0.217669 6 1 0 0.208346 2.384683 1.114764 7 6 0 -2.077032 1.246775 -0.125360 8 6 0 -1.699408 -1.507000 0.111906 9 1 0 0.835686 -2.282857 0.212345 10 6 0 -2.977165 -0.997316 -0.112493 11 6 0 -3.167470 0.384683 -0.231460 12 1 0 -1.555289 -2.582283 0.207897 13 1 0 -3.827390 -1.673226 -0.194141 14 1 0 -4.164906 0.784801 -0.405320 15 16 0 1.946727 -0.230310 -0.491088 16 8 0 1.646853 1.235424 0.372912 17 8 0 3.292408 -0.624836 -0.078064 18 1 0 0.350425 2.412909 -0.688430 19 1 0 1.002674 -1.168391 1.559554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883625 0.6908278 0.5590534 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 339.8546288752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000017 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250528488E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9979 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 0.000012005 0.000016762 -0.000012780 2 6 -0.000005090 -0.000014321 0.000001312 3 6 0.000014403 0.000012287 0.000003138 4 6 0.000002562 0.000023833 -0.000014079 5 1 0.000001976 0.000000714 0.000001527 6 1 -0.000002381 -0.000003676 0.000007315 7 6 -0.000015766 -0.000005933 -0.000008556 8 6 -0.000023239 -0.000001496 -0.000007423 9 1 0.000001479 -0.000009167 0.000006280 10 6 0.000013600 -0.000008298 0.000001572 11 6 0.000006658 0.000010916 0.000002916 12 1 0.000001672 0.000001163 0.000001910 13 1 -0.000002203 0.000003583 0.000001184 14 1 -0.000000297 -0.000004244 0.000000423 15 16 -0.000005243 0.000001357 0.000010687 16 8 -0.000002039 -0.000003737 -0.000000780 17 8 -0.000001624 -0.000002040 -0.000003372 18 1 0.000000807 -0.000009355 0.000005625 19 1 0.000002722 -0.000008348 0.000003101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023833 RMS 0.000008358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011822 RMS 0.000003606 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.49D-08 DEPred=-4.62D-08 R= 2.05D+00 Trust test= 2.05D+00 RLast= 6.06D-03 DXMaxT set to 9.38D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00476 0.01447 0.01561 0.01656 Eigenvalues --- 0.02043 0.02068 0.02114 0.02120 0.02136 Eigenvalues --- 0.02193 0.04560 0.04998 0.06182 0.06401 Eigenvalues --- 0.07155 0.09444 0.11126 0.11218 0.11966 Eigenvalues --- 0.14339 0.15885 0.16000 0.16022 0.16083 Eigenvalues --- 0.17805 0.19996 0.22000 0.22709 0.23550 Eigenvalues --- 0.24710 0.26790 0.27866 0.30722 0.31601 Eigenvalues --- 0.32034 0.32407 0.33544 0.34833 0.34906 Eigenvalues --- 0.34939 0.35063 0.36166 0.39048 0.41384 Eigenvalues --- 0.44068 0.45807 0.45974 0.46233 0.50501 Eigenvalues --- 0.65858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.86777229D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19406 -0.11940 -0.31193 0.37887 -0.14160 Iteration 1 RMS(Cart)= 0.00011535 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84826 0.00001 0.00000 0.00003 0.00003 2.84830 R2 2.10621 0.00000 0.00004 -0.00001 0.00003 2.10624 R3 2.68914 0.00000 0.00000 0.00000 0.00000 2.68913 R4 2.09921 -0.00001 -0.00003 -0.00001 -0.00004 2.09916 R5 2.65789 -0.00001 0.00000 -0.00002 -0.00002 2.65787 R6 2.65645 0.00001 0.00000 0.00002 0.00002 2.65647 R7 2.80771 0.00000 -0.00002 0.00001 -0.00001 2.80770 R8 2.65888 0.00001 0.00001 0.00002 0.00003 2.65891 R9 2.08603 0.00001 0.00003 0.00001 0.00003 2.08607 R10 3.44754 -0.00001 -0.00007 0.00000 -0.00007 3.44746 R11 2.10059 0.00000 0.00002 0.00000 0.00002 2.10062 R12 2.05992 0.00000 0.00000 0.00000 0.00000 2.05992 R13 2.63447 -0.00001 -0.00002 -0.00001 -0.00003 2.63444 R14 2.63398 -0.00001 -0.00002 -0.00002 -0.00003 2.63395 R15 2.05817 0.00000 -0.00001 0.00000 -0.00001 2.05816 R16 2.64581 0.00000 0.00003 -0.00003 0.00001 2.64582 R17 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R18 2.05728 0.00000 0.00000 -0.00001 0.00000 2.05728 R19 3.26480 0.00000 -0.00004 0.00003 -0.00001 3.26478 R20 2.76255 0.00000 0.00000 -0.00001 -0.00001 2.76254 A1 1.93101 0.00000 -0.00004 -0.00003 -0.00007 1.93094 A2 2.03630 0.00000 -0.00001 0.00000 -0.00001 2.03629 A3 1.93377 0.00000 0.00001 0.00001 0.00001 1.93378 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.89817 0.00001 0.00003 0.00005 0.00007 1.89825 A6 1.87091 0.00000 0.00002 -0.00002 0.00000 1.87091 A7 2.15853 0.00000 -0.00004 0.00000 -0.00004 2.15849 A8 2.04118 0.00000 0.00004 0.00000 0.00003 2.04121 A9 2.08348 0.00000 0.00000 0.00000 0.00001 2.08349 A10 2.11335 0.00000 -0.00001 0.00000 -0.00001 2.11335 A11 2.08630 0.00000 0.00001 -0.00002 -0.00001 2.08629 A12 2.08352 0.00000 0.00000 0.00002 0.00002 2.08354 A13 1.98043 0.00000 0.00002 0.00000 0.00002 1.98046 A14 1.87109 0.00000 -0.00002 -0.00002 -0.00003 1.87106 A15 1.93126 0.00000 0.00002 0.00003 0.00004 1.93130 A16 1.92456 0.00000 0.00007 0.00001 0.00008 1.92464 A17 1.83072 -0.00001 -0.00012 -0.00003 -0.00015 1.83057 A18 1.92650 0.00000 0.00003 0.00001 0.00004 1.92654 A19 2.09009 0.00000 -0.00003 0.00000 -0.00003 2.09007 A20 2.10723 0.00000 0.00000 0.00000 0.00000 2.10722 A21 2.08586 0.00000 0.00003 0.00000 0.00003 2.08589 A22 2.10423 0.00000 -0.00001 0.00001 0.00000 2.10422 A23 2.08857 0.00000 -0.00001 -0.00001 -0.00002 2.08855 A24 2.09037 0.00000 0.00002 0.00000 0.00002 2.09039 A25 2.09350 0.00000 0.00000 0.00001 0.00001 2.09350 A26 2.09523 0.00000 0.00001 0.00002 0.00003 2.09526 A27 2.09446 0.00000 -0.00001 -0.00003 -0.00004 2.09442 A28 2.09163 0.00000 0.00000 0.00000 0.00000 2.09164 A29 2.09614 0.00000 0.00001 0.00003 0.00004 2.09618 A30 2.09541 0.00000 -0.00001 -0.00002 -0.00004 2.09537 A31 1.64959 0.00000 -0.00005 0.00000 -0.00005 1.64954 A32 1.88211 0.00000 0.00004 -0.00001 0.00003 1.88214 A33 1.82084 0.00000 0.00003 0.00002 0.00005 1.82089 A34 1.99310 0.00000 -0.00002 -0.00001 -0.00003 1.99307 D1 -1.97771 0.00000 0.00012 0.00012 0.00024 -1.97747 D2 1.16170 0.00000 0.00009 0.00009 0.00018 1.16188 D3 0.05200 0.00000 0.00008 0.00010 0.00017 0.05217 D4 -3.09178 0.00000 0.00005 0.00006 0.00011 -3.09166 D5 2.19878 0.00000 0.00010 0.00007 0.00018 2.19896 D6 -0.94499 0.00000 0.00008 0.00004 0.00012 -0.94487 D7 0.63362 0.00000 0.00001 -0.00006 -0.00005 0.63356 D8 2.74277 0.00000 -0.00005 -0.00010 -0.00015 2.74262 D9 -1.54535 0.00000 -0.00001 -0.00005 -0.00006 -1.54541 D10 0.00696 0.00000 -0.00007 -0.00007 -0.00014 0.00682 D11 -3.13989 0.00000 -0.00004 -0.00006 -0.00010 -3.13999 D12 -3.13240 0.00000 -0.00004 -0.00004 -0.00008 -3.13248 D13 0.00393 0.00000 -0.00002 -0.00003 -0.00004 0.00389 D14 -0.00135 0.00000 0.00003 0.00002 0.00005 -0.00129 D15 -3.13994 0.00000 0.00006 0.00009 0.00014 -3.13979 D16 3.13816 0.00000 0.00000 -0.00001 -0.00001 3.13816 D17 -0.00043 0.00000 0.00003 0.00005 0.00009 -0.00034 D18 -2.79567 0.00000 -0.00012 0.00000 -0.00012 -2.79579 D19 -0.66647 0.00000 -0.00003 0.00001 -0.00003 -0.66650 D20 1.43524 0.00000 0.00001 0.00002 0.00003 1.43527 D21 0.35117 0.00000 -0.00015 0.00000 -0.00015 0.35102 D22 2.48037 0.00000 -0.00006 0.00000 -0.00006 2.48031 D23 -1.70110 0.00000 -0.00002 0.00001 -0.00001 -1.70111 D24 -0.00535 0.00000 -0.00002 -0.00002 -0.00003 -0.00538 D25 -3.13956 0.00000 -0.00001 0.00004 0.00004 -3.13952 D26 3.13108 0.00000 0.00001 -0.00001 0.00000 3.13108 D27 -0.00313 0.00000 0.00002 0.00005 0.00007 -0.00306 D28 1.11202 0.00000 0.00010 0.00003 0.00013 1.11215 D29 2.97303 0.00000 0.00012 0.00005 0.00017 2.97320 D30 -3.00741 0.00000 0.00016 0.00003 0.00019 -3.00723 D31 -1.14640 0.00000 0.00018 0.00004 0.00022 -1.14618 D32 -0.99272 0.00000 0.00007 0.00000 0.00008 -0.99264 D33 0.86829 0.00000 0.00009 0.00002 0.00011 0.86840 D34 -0.00174 0.00000 -0.00002 -0.00004 -0.00006 -0.00180 D35 3.13869 0.00000 -0.00002 -0.00004 -0.00006 3.13863 D36 -3.14034 0.00000 0.00001 0.00003 0.00004 -3.14031 D37 0.00009 0.00000 0.00001 0.00003 0.00004 0.00013 D38 0.00319 0.00000 0.00003 0.00003 0.00006 0.00326 D39 -3.13716 0.00000 0.00007 0.00003 0.00010 -3.13706 D40 3.13740 0.00000 0.00002 -0.00003 -0.00001 3.13739 D41 -0.00295 0.00000 0.00006 -0.00003 0.00003 -0.00293 D42 0.00037 0.00000 -0.00001 -0.00001 -0.00002 0.00035 D43 -3.14007 0.00000 -0.00001 -0.00001 -0.00002 -3.14009 D44 3.14072 0.00000 -0.00005 0.00000 -0.00005 3.14067 D45 0.00029 0.00000 -0.00005 0.00000 -0.00005 0.00023 D46 -1.14261 0.00000 -0.00009 0.00000 -0.00009 -1.14270 D47 -3.05744 0.00000 -0.00012 0.00000 -0.00011 -3.05755 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-4.998660D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1146 -DE/DX = 0.0 ! ! R3 R(1,16) 1.423 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1109 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4858 -DE/DX = 0.0 ! ! R8 R(3,8) 1.407 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1039 -DE/DX = 0.0 ! ! R10 R(4,15) 1.8244 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1116 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3941 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3938 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4001 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0892 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7277 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4619 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6387 -DE/DX = 0.0 ! ! A2 A(2,1,16) 116.6712 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7967 -DE/DX = 0.0 ! ! A4 A(6,1,16) 102.2525 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.7574 -DE/DX = 0.0 ! ! A6 A(16,1,18) 107.1951 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6744 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.9509 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3746 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0863 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.536 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.377 -DE/DX = 0.0 ! ! A13 A(3,4,9) 113.4705 -DE/DX = 0.0 ! ! A14 A(3,4,15) 107.2054 -DE/DX = 0.0 ! ! A15 A(3,4,19) 110.6532 -DE/DX = 0.0 ! ! A16 A(9,4,15) 110.2694 -DE/DX = 0.0 ! ! A17 A(9,4,19) 104.8923 -DE/DX = 0.0 ! ! A18 A(15,4,19) 110.3805 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.7536 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.7352 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5109 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.5633 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6661 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7693 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9485 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.048 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0035 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.8418 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0581 -DE/DX = 0.0 ! ! A31 A(4,15,16) 94.5147 -DE/DX = 0.0 ! ! A32 A(4,15,17) 107.8369 -DE/DX = 0.0 ! ! A33 A(16,15,17) 104.3264 -DE/DX = 0.0 ! ! A34 A(1,16,15) 114.1964 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -113.3144 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 66.5605 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 2.9793 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -177.1457 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 125.981 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -54.1441 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 36.3035 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 157.149 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) -88.542 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.3986 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -179.9025 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -179.4735 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.2254 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -0.0771 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -179.9051 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.8035 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.0245 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -160.1799 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -38.1861 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 82.2333 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 20.1208 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 142.1146 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -97.466 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.3063 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.8836 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 179.3977 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -0.1795 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 63.7141 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) 170.342 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) -172.312 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) -65.6841 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -56.8785 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 49.7494 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.0999 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.8336 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.9283 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.0052 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1829 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.746 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.7597 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1693 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.021 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9126 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.9499 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0164 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) -65.4666 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) -175.1784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580943 0.641959 -0.025485 2 6 0 -1.701780 -0.361639 -0.116431 3 6 0 -1.521971 -1.747828 0.039709 4 6 0 -0.179969 -2.320572 0.319940 5 1 0 -3.136274 1.216007 -0.488575 6 1 0 -0.710277 1.295424 0.868103 7 6 0 -2.989345 0.142451 -0.369717 8 6 0 -2.631127 -2.607237 -0.064643 9 1 0 -0.102039 -3.395440 0.080905 10 6 0 -3.903295 -2.095404 -0.314472 11 6 0 -4.083861 -0.715449 -0.467477 12 1 0 -2.494622 -3.680826 0.057788 13 1 0 -4.756733 -2.768019 -0.389531 14 1 0 -5.076933 -0.313624 -0.661240 15 16 0 1.028932 -1.366368 -0.657981 16 8 0 0.728925 0.120792 0.168545 17 8 0 2.367728 -1.759090 -0.221531 18 1 0 -0.548971 1.280889 -0.933636 19 1 0 0.057521 -2.250959 1.403627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507235 0.000000 3 C 2.569215 1.406496 0.000000 4 C 3.009433 2.518679 1.485777 0.000000 5 H 2.659643 2.164539 3.416047 4.679831 0.000000 6 H 1.114560 2.167544 3.256758 3.695557 2.780709 7 C 2.483627 1.405732 2.427751 3.799303 1.090063 8 C 3.842143 2.430859 1.407018 2.497650 3.879701 9 H 4.067095 3.435413 2.175438 1.103881 5.549444 10 C 4.314475 2.809240 2.432480 3.783693 3.403538 11 C 3.782638 2.433665 2.808261 4.293812 2.151485 12 H 4.728168 3.417009 2.163991 2.697523 4.968823 13 H 5.403490 3.898459 3.418878 4.652991 4.302111 14 H 4.640178 3.419178 3.896926 5.382454 2.477043 15 S 2.650495 2.959653 2.671963 1.824357 4.903702 16 O 1.423030 2.494449 2.928288 2.609458 4.070757 17 O 3.807641 4.304046 3.898478 2.664435 6.262312 18 H 1.110852 2.166723 3.326748 3.831205 2.626104 19 H 3.289220 2.995872 2.146674 1.111587 5.079430 6 7 8 9 10 6 H 0.000000 7 C 2.838256 0.000000 8 C 4.448645 2.789655 0.000000 9 H 4.795190 4.588712 2.653062 0.000000 10 C 4.805368 2.417923 1.393842 4.036826 0.000000 11 C 4.148308 1.394100 2.419002 4.830941 1.400104 12 H 5.348230 3.878784 1.089136 2.409655 2.153253 13 H 5.870862 3.405127 2.156294 4.720292 1.089221 14 H 4.898531 2.156621 3.405665 5.898979 2.161577 15 S 3.526885 4.301881 3.909967 2.437659 4.997635 16 O 1.985055 3.757090 4.334336 3.614149 5.157741 17 O 4.471183 5.686480 5.072723 2.978062 6.280722 18 H 1.809004 2.751266 4.495335 4.805944 4.799396 19 H 3.667851 4.261051 3.084086 1.756386 4.320200 11 12 13 14 15 11 C 0.000000 12 H 3.405151 0.000000 13 H 2.161453 2.480012 0.000000 14 H 1.088668 4.303880 2.490062 0.000000 15 S 5.157581 4.276035 5.959078 6.195956 0.000000 16 O 4.926127 4.985562 6.224879 5.880922 1.727655 17 O 6.540083 5.235794 7.197507 7.596427 1.461881 18 H 4.086333 5.420986 5.864722 4.808233 3.094144 19 H 4.796861 3.220130 5.163315 5.863409 2.444661 16 17 18 19 16 O 0.000000 17 O 2.524241 0.000000 18 H 2.047839 4.272669 0.000000 19 H 2.757066 2.867077 4.278385 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 0.331941 1.752914 0.204909 2 6 0 -0.783887 0.744846 0.102512 3 6 0 -0.594269 -0.643463 0.224476 4 6 0 0.754002 -1.214317 0.477113 5 1 0 -2.231535 2.321877 -0.217669 6 1 0 0.208346 2.384683 1.114764 7 6 0 -2.077032 1.246775 -0.125360 8 6 0 -1.699408 -1.507000 0.111906 9 1 0 0.835686 -2.282857 0.212345 10 6 0 -2.977165 -0.997316 -0.112493 11 6 0 -3.167470 0.384683 -0.231460 12 1 0 -1.555289 -2.582283 0.207897 13 1 0 -3.827390 -1.673226 -0.194141 14 1 0 -4.164906 0.784801 -0.405320 15 16 0 1.946727 -0.230310 -0.491088 16 8 0 1.646853 1.235424 0.372912 17 8 0 3.292408 -0.624836 -0.078064 18 1 0 0.350425 2.412909 -0.688430 19 1 0 1.002674 -1.168391 1.559554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883625 0.6908278 0.5590534 ********************************************************************** 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 -- -1.15814 -1.11713 -1.07496 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91749 -0.86293 -0.81070 -0.78983 -0.71367 Alpha occ. eigenvalues -- -0.65207 -0.61728 -0.59700 -0.59171 -0.57863 Alpha occ. eigenvalues -- -0.54983 -0.53403 -0.53182 -0.51785 -0.49452 Alpha occ. eigenvalues -- -0.48501 -0.46928 -0.45591 -0.45179 -0.41023 Alpha occ. eigenvalues -- -0.39641 -0.36941 -0.35574 -0.32472 Alpha virt. eigenvalues -- -0.00609 -0.00496 0.00575 0.02885 0.04389 Alpha virt. eigenvalues -- 0.08119 0.10946 0.11665 0.13191 0.15286 Alpha virt. eigenvalues -- 0.16329 0.16592 0.16985 0.17546 0.18381 Alpha virt. eigenvalues -- 0.18518 0.19233 0.19717 0.19863 0.20087 Alpha virt. eigenvalues -- 0.20305 0.21103 0.21332 0.21468 0.21835 Alpha virt. eigenvalues -- 0.22225 0.23306 0.26452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005373 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905319 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.615336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851222 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840963 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 4.138846 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.200564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.808926 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.115895 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159694 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844250 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 0.852318 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848755 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.785949 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.593905 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.660036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868917 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 0.787545 Mulliken charges: 1 1 C -0.005373 2 C -0.116186 3 C 0.094681 4 C -0.615336 5 H 0.148778 6 H 0.159037 7 C -0.138846 8 C -0.200564 9 H 0.191074 10 C -0.115895 11 C -0.159694 12 H 0.155750 13 H 0.147682 14 H 0.151245 15 S 1.214051 16 O -0.593905 17 O -0.660036 18 H 0.131083 19 H 0.212455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284747 2 C -0.116186 3 C 0.094681 4 C -0.211807 7 C 0.009931 8 C -0.044814 10 C 0.031786 11 C -0.008449 15 S 1.214051 16 O -0.593905 17 O -0.660036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7074 Y= -0.1237 Z= -1.6218 Tot= 4.9805 N-N= 3.398546288752D+02 E-N=-6.078950726685D+02 KE=-3.431884054274D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|AF2115|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.5809426561,0.6419586952,-0.0254847104|C,-1.701 7802559,-0.3616390835,-0.1164309336|C,-1.521970653,-1.7478281672,0.039 7085948|C,-0.1799694256,-2.3205720108,0.3199403691|H,-3.136273706,1.21 60066297,-0.4885749732|H,-0.7102771048,1.2954244723,0.8681033556|C,-2. 989344754,0.1424513247,-0.3697172369|C,-2.631127434,-2.6072365772,-0.0 646433495|H,-0.1020385831,-3.3954404048,0.0809048233|C,-3.9032947928,- 2.0954040326,-0.3144722721|C,-4.0838613303,-0.7154485526,-0.4674771947 |H,-2.4946220262,-3.6808262212,0.0577883259|H,-4.7567334832,-2.7680188 185,-0.3895310846|H,-5.0769328801,-0.3136235531,-0.6612404208|S,1.0289 319398,-1.3663675872,-0.6579809572|O,0.7289246818,0.1207923329,0.16854 45999|O,2.3677281321,-1.7590904262,-0.2215306505|H,-0.5489712665,1.280 8886634,-0.9336357852|H,0.0575212481,-2.2509586135,1.4036274401||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0722251|RMSD=4.879e-009|RMSF=8.358 e-006|Dipole=-1.845452,-0.0526072,-0.6565692|PG=C01 [X(C8H8O2S1)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 12:49:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5809426561,0.6419586952,-0.0254847104 C,0,-1.7017802559,-0.3616390835,-0.1164309336 C,0,-1.521970653,-1.7478281672,0.0397085948 C,0,-0.1799694256,-2.3205720108,0.3199403691 H,0,-3.136273706,1.2160066297,-0.4885749732 H,0,-0.7102771048,1.2954244723,0.8681033556 C,0,-2.989344754,0.1424513247,-0.3697172369 C,0,-2.631127434,-2.6072365772,-0.0646433495 H,0,-0.1020385831,-3.3954404048,0.0809048233 C,0,-3.9032947928,-2.0954040326,-0.3144722721 C,0,-4.0838613303,-0.7154485526,-0.4674771947 H,0,-2.4946220262,-3.6808262212,0.0577883259 H,0,-4.7567334832,-2.7680188185,-0.3895310846 H,0,-5.0769328801,-0.3136235531,-0.6612404208 S,0,1.0289319398,-1.3663675872,-0.6579809572 O,0,0.7289246818,0.1207923329,0.1685445999 O,0,2.3677281321,-1.7590904262,-0.2215306505 H,0,-0.5489712665,1.2808886634,-0.9336357852 H,0,0.0575212481,-2.2509586135,1.4036274401 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1146 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.423 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1109 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4065 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4057 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4858 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.407 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1039 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.8244 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1116 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3938 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4001 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7277 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4619 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.6387 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 116.6712 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.7967 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 102.2525 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 108.7574 calculate D2E/DX2 analytically ! ! A6 A(16,1,18) 107.1951 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.6744 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.9509 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3746 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0863 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.536 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.377 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 113.4705 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 107.2054 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 110.6532 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 110.2694 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 104.8923 calculate D2E/DX2 analytically ! ! A18 A(15,4,19) 110.3805 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.7536 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.7352 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5109 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.5633 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6661 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.7693 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9485 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.048 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0035 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.8418 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.1 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0581 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 94.5147 calculate D2E/DX2 analytically ! ! A32 A(4,15,17) 107.8369 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 104.3264 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 114.1964 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -113.3144 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 66.5605 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 2.9793 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -177.1457 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 125.981 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -54.1441 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) 36.3035 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 157.149 calculate D2E/DX2 analytically ! ! D9 D(18,1,16,15) -88.542 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.3986 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -179.9025 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -179.4735 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.2254 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -0.0771 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) -179.9051 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 179.8035 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) -0.0245 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -160.1799 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,15) -38.1861 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) 82.2333 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 20.1208 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,15) 142.1146 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,19) -97.466 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) -0.3063 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) -179.8836 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 179.3977 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -0.1795 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,16) 63.7141 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,17) 170.342 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,16) -172.312 calculate D2E/DX2 analytically ! ! D31 D(9,4,15,17) -65.6841 calculate D2E/DX2 analytically ! ! D32 D(19,4,15,16) -56.8785 calculate D2E/DX2 analytically ! ! D33 D(19,4,15,17) 49.7494 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.0999 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.8336 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.9283 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) 0.0052 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.1829 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.746 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.7597 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.1693 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.021 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.9126 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.9499 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.0164 calculate D2E/DX2 analytically ! ! D46 D(4,15,16,1) -65.4666 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,1) -175.1784 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 -0.580943 0.641959 -0.025485 2 6 0 -1.701780 -0.361639 -0.116431 3 6 0 -1.521971 -1.747828 0.039709 4 6 0 -0.179969 -2.320572 0.319940 5 1 0 -3.136274 1.216007 -0.488575 6 1 0 -0.710277 1.295424 0.868103 7 6 0 -2.989345 0.142451 -0.369717 8 6 0 -2.631127 -2.607237 -0.064643 9 1 0 -0.102039 -3.395440 0.080905 10 6 0 -3.903295 -2.095404 -0.314472 11 6 0 -4.083861 -0.715449 -0.467477 12 1 0 -2.494622 -3.680826 0.057788 13 1 0 -4.756733 -2.768019 -0.389531 14 1 0 -5.076933 -0.313624 -0.661240 15 16 0 1.028932 -1.366368 -0.657981 16 8 0 0.728925 0.120792 0.168545 17 8 0 2.367728 -1.759090 -0.221531 18 1 0 -0.548971 1.280889 -0.933636 19 1 0 0.057521 -2.250959 1.403627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507235 0.000000 3 C 2.569215 1.406496 0.000000 4 C 3.009433 2.518679 1.485777 0.000000 5 H 2.659643 2.164539 3.416047 4.679831 0.000000 6 H 1.114560 2.167544 3.256758 3.695557 2.780709 7 C 2.483627 1.405732 2.427751 3.799303 1.090063 8 C 3.842143 2.430859 1.407018 2.497650 3.879701 9 H 4.067095 3.435413 2.175438 1.103881 5.549444 10 C 4.314475 2.809240 2.432480 3.783693 3.403538 11 C 3.782638 2.433665 2.808261 4.293812 2.151485 12 H 4.728168 3.417009 2.163991 2.697523 4.968823 13 H 5.403490 3.898459 3.418878 4.652991 4.302111 14 H 4.640178 3.419178 3.896926 5.382454 2.477043 15 S 2.650495 2.959653 2.671963 1.824357 4.903702 16 O 1.423030 2.494449 2.928288 2.609458 4.070757 17 O 3.807641 4.304046 3.898478 2.664435 6.262312 18 H 1.110852 2.166723 3.326748 3.831205 2.626104 19 H 3.289220 2.995872 2.146674 1.111587 5.079430 6 7 8 9 10 6 H 0.000000 7 C 2.838256 0.000000 8 C 4.448645 2.789655 0.000000 9 H 4.795190 4.588712 2.653062 0.000000 10 C 4.805368 2.417923 1.393842 4.036826 0.000000 11 C 4.148308 1.394100 2.419002 4.830941 1.400104 12 H 5.348230 3.878784 1.089136 2.409655 2.153253 13 H 5.870862 3.405127 2.156294 4.720292 1.089221 14 H 4.898531 2.156621 3.405665 5.898979 2.161577 15 S 3.526885 4.301881 3.909967 2.437659 4.997635 16 O 1.985055 3.757090 4.334336 3.614149 5.157741 17 O 4.471183 5.686480 5.072723 2.978062 6.280722 18 H 1.809004 2.751266 4.495335 4.805944 4.799396 19 H 3.667851 4.261051 3.084086 1.756386 4.320200 11 12 13 14 15 11 C 0.000000 12 H 3.405151 0.000000 13 H 2.161453 2.480012 0.000000 14 H 1.088668 4.303880 2.490062 0.000000 15 S 5.157581 4.276035 5.959078 6.195956 0.000000 16 O 4.926127 4.985562 6.224879 5.880922 1.727655 17 O 6.540083 5.235794 7.197507 7.596427 1.461881 18 H 4.086333 5.420986 5.864722 4.808233 3.094144 19 H 4.796861 3.220130 5.163315 5.863409 2.444661 16 17 18 19 16 O 0.000000 17 O 2.524241 0.000000 18 H 2.047839 4.272669 0.000000 19 H 2.757066 2.867077 4.278385 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 0.331941 1.752914 0.204909 2 6 0 -0.783887 0.744846 0.102512 3 6 0 -0.594269 -0.643463 0.224476 4 6 0 0.754002 -1.214317 0.477113 5 1 0 -2.231535 2.321877 -0.217669 6 1 0 0.208346 2.384683 1.114764 7 6 0 -2.077032 1.246775 -0.125360 8 6 0 -1.699408 -1.507000 0.111906 9 1 0 0.835686 -2.282857 0.212345 10 6 0 -2.977165 -0.997316 -0.112493 11 6 0 -3.167470 0.384683 -0.231460 12 1 0 -1.555289 -2.582283 0.207897 13 1 0 -3.827390 -1.673226 -0.194141 14 1 0 -4.164906 0.784801 -0.405320 15 16 0 1.946727 -0.230310 -0.491088 16 8 0 1.646853 1.235424 0.372912 17 8 0 3.292408 -0.624836 -0.078064 18 1 0 0.350425 2.412909 -0.688430 19 1 0 1.002674 -1.168391 1.559554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883625 0.6908278 0.5590534 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 339.8546288752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250528490E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.74D-01 Max=3.67D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-04 Max=3.14D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.71D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.03D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.37 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 -- -1.15814 -1.11713 -1.07496 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91749 -0.86293 -0.81070 -0.78983 -0.71367 Alpha occ. eigenvalues -- -0.65207 -0.61728 -0.59700 -0.59171 -0.57863 Alpha occ. eigenvalues -- -0.54983 -0.53403 -0.53182 -0.51785 -0.49452 Alpha occ. eigenvalues -- -0.48501 -0.46928 -0.45591 -0.45179 -0.41023 Alpha occ. eigenvalues -- -0.39641 -0.36941 -0.35574 -0.32472 Alpha virt. eigenvalues -- -0.00609 -0.00496 0.00575 0.02885 0.04389 Alpha virt. eigenvalues -- 0.08119 0.10946 0.11665 0.13191 0.15286 Alpha virt. eigenvalues -- 0.16329 0.16592 0.16985 0.17546 0.18381 Alpha virt. eigenvalues -- 0.18518 0.19233 0.19717 0.19863 0.20087 Alpha virt. eigenvalues -- 0.20305 0.21103 0.21332 0.21468 0.21835 Alpha virt. eigenvalues -- 0.22225 0.23306 0.26452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005373 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.615336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851222 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840963 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 4.138846 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.200564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.808926 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.115895 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159694 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844250 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 0.852318 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848755 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.785949 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.593905 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.660036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868917 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 0.787545 Mulliken charges: 1 1 C -0.005373 2 C -0.116186 3 C 0.094682 4 C -0.615336 5 H 0.148778 6 H 0.159037 7 C -0.138846 8 C -0.200564 9 H 0.191074 10 C -0.115895 11 C -0.159694 12 H 0.155750 13 H 0.147682 14 H 0.151245 15 S 1.214051 16 O -0.593905 17 O -0.660036 18 H 0.131083 19 H 0.212455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284747 2 C -0.116186 3 C 0.094682 4 C -0.211807 7 C 0.009931 8 C -0.044814 10 C 0.031786 11 C -0.008450 15 S 1.214051 16 O -0.593905 17 O -0.660036 APT charges: 1 1 C 0.116651 2 C -0.118919 3 C 0.210726 4 C -0.838575 5 H 0.173167 6 H 0.132833 7 C -0.126127 8 C -0.256133 9 H 0.218851 10 C -0.121092 11 C -0.248569 12 H 0.183275 13 H 0.185375 14 H 0.194224 15 S 1.563567 16 O -0.780463 17 O -0.806127 18 H 0.097951 19 H 0.219376 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.347435 2 C -0.118919 3 C 0.210726 4 C -0.400347 7 C 0.047040 8 C -0.072858 10 C 0.064283 11 C -0.054345 15 S 1.563567 16 O -0.780463 17 O -0.806127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7074 Y= -0.1237 Z= -1.6218 Tot= 4.9805 N-N= 3.398546288752D+02 E-N=-6.078950726625D+02 KE=-3.431884054245D+01 Exact polarizability: 140.666 -3.815 106.208 4.319 -1.587 36.245 Approx polarizability: 107.072 -6.096 96.413 6.169 -0.863 27.269 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3070 -0.6228 -0.0677 0.3741 1.2360 1.3823 Low frequencies --- 45.1581 95.5294 135.8326 Diagonal vibrational polarizability: 23.6342317 21.9473308 137.0902289 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 -- 45.1580 95.5294 135.8326 Red. masses -- 3.6141 6.4788 2.7413 Frc consts -- 0.0043 0.0348 0.0298 IR Inten -- 8.9029 1.2836 1.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.22 -0.04 0.01 0.04 -0.02 -0.02 0.17 2 6 0.01 0.01 0.08 -0.03 0.01 0.07 0.00 -0.03 -0.04 3 6 0.01 0.01 0.12 -0.01 0.01 -0.05 -0.02 -0.02 -0.02 4 6 0.01 0.06 0.20 -0.02 0.04 0.02 -0.01 -0.06 -0.15 5 1 0.03 -0.01 -0.08 -0.09 0.03 0.36 0.06 -0.02 -0.25 6 1 0.07 -0.23 0.39 0.13 -0.17 0.19 -0.01 -0.30 0.38 7 6 0.03 -0.01 -0.05 -0.06 0.02 0.21 0.03 -0.01 -0.14 8 6 0.03 0.00 0.02 0.01 -0.01 -0.19 -0.05 0.00 0.12 9 1 0.03 0.02 0.37 -0.01 0.01 0.11 -0.03 -0.02 -0.33 10 6 0.05 -0.02 -0.11 0.00 -0.01 -0.10 -0.05 0.02 0.13 11 6 0.05 -0.02 -0.15 -0.04 0.01 0.15 0.00 0.01 -0.06 12 1 0.03 0.00 0.05 0.04 -0.02 -0.35 -0.08 0.01 0.23 13 1 0.06 -0.03 -0.19 0.02 -0.02 -0.20 -0.08 0.04 0.26 14 1 0.06 -0.03 -0.26 -0.06 0.01 0.27 0.02 0.02 -0.14 15 16 -0.08 -0.03 -0.02 0.06 -0.09 -0.01 0.04 0.02 -0.04 16 8 0.05 0.04 -0.10 0.05 0.11 -0.40 0.02 0.02 -0.07 17 8 -0.04 -0.01 -0.16 0.00 0.01 0.28 0.00 0.04 0.11 18 1 -0.11 0.24 0.38 -0.25 0.19 0.16 -0.09 0.25 0.37 19 1 0.05 0.25 0.18 -0.06 0.12 0.03 0.03 -0.23 -0.16 4 5 6 A A A Frequencies -- 212.1673 232.4429 291.7474 Red. masses -- 10.2045 2.9902 7.1428 Frc consts -- 0.2706 0.0952 0.3582 IR Inten -- 14.1927 9.4444 4.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.06 0.00 0.02 -0.07 0.05 0.04 -0.08 2 6 0.04 -0.08 0.07 -0.01 0.01 0.17 0.19 -0.12 -0.03 3 6 -0.01 -0.09 0.08 -0.01 0.02 0.15 0.05 -0.14 0.00 4 6 -0.02 -0.18 0.05 0.01 -0.05 -0.11 0.00 -0.19 0.00 5 1 0.18 0.05 0.11 -0.04 0.01 0.25 0.30 -0.04 -0.10 6 1 0.08 0.04 -0.14 0.07 0.21 -0.19 -0.07 0.10 -0.13 7 6 0.08 0.03 0.06 -0.02 0.00 0.14 0.23 -0.05 -0.04 8 6 -0.10 0.02 0.03 -0.01 0.01 0.16 0.02 -0.09 -0.09 9 1 -0.10 -0.17 0.02 -0.06 0.00 -0.35 0.09 -0.13 -0.25 10 6 -0.05 0.11 -0.08 0.03 -0.02 -0.12 0.05 0.02 0.02 11 6 0.03 0.13 -0.05 0.03 -0.02 -0.15 0.16 0.04 0.09 12 1 -0.21 0.00 0.05 -0.02 0.02 0.30 -0.03 -0.11 -0.20 13 1 -0.08 0.17 -0.17 0.07 -0.03 -0.32 -0.01 0.10 0.04 14 1 0.07 0.20 -0.12 0.06 -0.04 -0.38 0.17 0.13 0.20 15 16 -0.07 -0.17 -0.02 0.01 0.03 -0.04 -0.22 0.09 0.07 16 8 -0.03 -0.17 -0.02 0.00 0.02 -0.04 0.09 0.20 -0.06 17 8 0.16 0.62 0.00 -0.04 -0.06 0.05 -0.24 0.01 0.06 18 1 0.04 -0.20 -0.14 -0.05 -0.16 -0.21 -0.04 -0.01 -0.12 19 1 0.00 -0.20 0.04 0.15 -0.30 -0.13 0.00 -0.45 0.00 7 8 9 A A A Frequencies -- 309.5716 358.0879 412.9375 Red. masses -- 8.1694 3.4662 2.9050 Frc consts -- 0.4613 0.2619 0.2919 IR Inten -- 21.1422 24.4019 18.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.05 -0.02 0.12 0.01 -0.06 -0.01 0.00 2 6 0.02 0.19 -0.02 -0.02 0.12 0.00 -0.05 -0.02 0.23 3 6 0.10 0.19 -0.02 0.04 0.13 0.01 0.01 -0.02 0.19 4 6 0.01 0.03 -0.06 -0.05 -0.14 -0.05 0.05 -0.02 0.01 5 1 -0.15 0.02 -0.11 -0.14 0.00 -0.10 0.12 -0.02 -0.54 6 1 0.14 0.10 0.07 0.03 0.07 0.05 0.04 0.18 -0.13 7 6 -0.02 0.05 -0.05 -0.07 0.02 -0.04 0.02 0.00 -0.15 8 6 0.24 0.05 -0.02 0.09 0.07 -0.03 0.03 0.01 -0.16 9 1 -0.14 -0.02 0.09 -0.23 -0.07 -0.48 0.01 0.00 -0.07 10 6 0.19 -0.08 0.05 0.06 -0.04 0.02 0.00 0.05 0.07 11 6 0.08 -0.10 0.04 -0.02 -0.05 0.01 -0.02 0.04 0.02 12 1 0.38 0.07 -0.05 0.18 0.07 -0.07 0.04 -0.03 -0.57 13 1 0.25 -0.16 0.11 0.10 -0.10 0.05 -0.02 0.06 0.16 14 1 0.02 -0.21 0.08 -0.05 -0.12 0.03 -0.02 0.04 0.00 15 16 -0.14 -0.10 -0.18 -0.02 -0.09 0.14 0.04 0.01 -0.04 16 8 -0.08 -0.22 0.11 -0.04 0.05 -0.06 -0.08 -0.02 -0.02 17 8 -0.21 0.07 0.24 0.08 0.00 -0.13 0.01 -0.03 0.01 18 1 0.22 0.16 0.09 -0.02 0.16 0.05 -0.14 -0.20 -0.14 19 1 0.14 0.13 -0.08 -0.12 -0.62 -0.03 0.20 -0.09 -0.02 10 11 12 A A A Frequencies -- 434.8780 454.9653 568.5878 Red. masses -- 5.3909 2.5710 6.0151 Frc consts -- 0.6007 0.3136 1.1457 IR Inten -- 2.4214 2.1365 1.2065 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.02 0.01 -0.04 0.03 0.00 -0.06 0.01 0.01 2 6 0.02 0.11 0.15 0.00 -0.01 0.08 -0.04 0.03 0.08 3 6 -0.15 0.08 0.01 0.04 -0.03 -0.17 -0.23 -0.01 -0.04 4 6 -0.15 0.09 -0.04 0.01 0.00 0.00 -0.20 0.14 -0.10 5 1 -0.14 -0.11 -0.18 -0.01 0.04 0.31 0.08 0.20 -0.23 6 1 0.33 0.17 -0.13 0.00 0.13 -0.06 -0.01 0.09 -0.03 7 6 -0.04 -0.08 -0.03 0.01 0.03 0.12 0.11 0.23 -0.05 8 6 -0.09 -0.03 -0.09 0.03 -0.02 -0.07 -0.02 -0.30 0.06 9 1 -0.17 0.10 -0.09 0.08 -0.03 0.16 -0.18 0.13 -0.05 10 6 -0.15 -0.15 0.07 0.01 0.03 0.18 0.13 -0.08 -0.02 11 6 -0.03 -0.14 -0.05 0.06 0.00 -0.19 0.32 -0.01 0.10 12 1 0.06 -0.02 -0.27 0.02 -0.02 -0.11 0.05 -0.27 0.09 13 1 -0.16 -0.14 0.20 -0.06 0.07 0.56 -0.03 0.15 -0.18 14 1 0.00 -0.11 -0.17 0.11 -0.02 -0.55 0.26 -0.08 0.16 15 16 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.03 -0.02 0.03 16 8 0.31 0.03 0.03 -0.05 0.02 -0.01 -0.10 -0.01 -0.02 17 8 0.00 0.08 0.00 0.00 -0.01 -0.01 0.05 0.00 -0.03 18 1 0.25 -0.22 -0.14 -0.08 -0.07 -0.07 -0.10 -0.04 -0.04 19 1 -0.18 0.04 -0.04 -0.12 0.15 0.03 -0.31 0.20 -0.07 13 14 15 A A A Frequencies -- 586.9943 644.4934 682.0557 Red. masses -- 5.6723 3.4045 6.3937 Frc consts -- 1.1515 0.8332 1.7524 IR Inten -- 11.7673 21.8618 77.1338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.34 0.04 0.02 0.04 -0.07 0.06 -0.02 0.00 2 6 0.21 0.04 0.08 0.07 0.02 -0.19 0.03 0.05 0.19 3 6 -0.01 -0.01 -0.04 -0.07 0.03 0.22 0.07 0.01 -0.21 4 6 -0.01 -0.02 -0.02 -0.06 0.00 0.09 -0.01 -0.03 0.04 5 1 0.12 -0.20 -0.09 -0.04 0.01 0.37 0.06 -0.08 -0.28 6 1 -0.03 0.39 -0.01 0.01 -0.27 0.16 0.50 0.05 0.01 7 6 0.18 -0.20 0.00 0.04 0.00 0.09 0.06 -0.06 -0.04 8 6 -0.14 0.08 0.01 -0.03 -0.01 -0.09 -0.01 0.10 0.04 9 1 -0.01 -0.07 0.24 -0.14 0.06 -0.19 0.16 0.00 0.07 10 6 -0.21 -0.09 -0.06 -0.07 -0.05 0.07 -0.05 -0.03 -0.05 11 6 0.05 -0.08 0.05 0.09 -0.04 -0.06 0.01 -0.03 0.05 12 1 -0.12 0.08 0.10 0.06 -0.03 -0.42 -0.02 0.12 0.38 13 1 -0.21 -0.07 -0.13 -0.12 0.01 0.17 -0.01 -0.07 -0.08 14 1 0.14 0.18 0.11 0.13 0.01 -0.21 0.03 0.06 0.14 15 16 0.05 -0.08 -0.05 0.03 0.08 0.00 -0.01 0.18 0.11 16 8 -0.16 0.08 0.06 -0.07 -0.14 -0.05 -0.09 -0.35 -0.22 17 8 0.05 -0.03 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.02 18 1 -0.06 0.30 0.02 0.13 0.33 0.17 0.05 -0.09 -0.06 19 1 -0.02 0.26 -0.02 0.12 -0.24 0.03 -0.26 0.03 0.08 16 17 18 A A A Frequencies -- 769.0832 796.7503 825.9635 Red. masses -- 4.4071 1.2860 4.8509 Frc consts -- 1.5358 0.4810 1.9498 IR Inten -- 23.8729 52.4723 14.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.01 0.03 -0.03 -0.10 -0.24 0.00 2 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.05 -0.01 0.00 3 6 0.01 0.00 0.05 0.00 -0.01 -0.03 0.09 0.10 -0.06 4 6 0.17 0.34 -0.23 -0.03 -0.08 -0.01 0.06 -0.02 0.06 5 1 0.15 -0.10 -0.14 0.03 -0.02 -0.38 -0.02 0.11 -0.22 6 1 -0.05 -0.16 0.05 -0.01 -0.08 0.05 -0.26 -0.20 -0.03 7 6 0.06 -0.10 0.05 -0.02 0.01 0.05 0.04 0.15 0.02 8 6 0.00 0.04 0.02 0.00 -0.01 0.05 -0.05 0.26 -0.01 9 1 0.25 0.33 -0.33 0.00 -0.12 0.23 -0.04 0.00 -0.06 10 6 -0.03 0.02 0.03 0.01 0.02 0.06 -0.19 -0.17 0.00 11 6 -0.02 0.01 0.02 -0.03 0.01 0.05 0.25 -0.10 0.08 12 1 0.04 0.01 -0.34 0.05 -0.04 -0.36 0.18 0.27 -0.02 13 1 0.04 -0.02 -0.29 0.10 -0.03 -0.52 -0.15 -0.15 -0.23 14 1 0.07 0.10 -0.29 0.05 -0.06 -0.54 0.31 -0.01 -0.22 15 16 -0.08 -0.08 0.11 0.01 0.02 0.00 0.00 -0.01 -0.02 16 8 -0.04 -0.05 -0.03 0.01 0.00 0.00 -0.01 0.07 0.02 17 8 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 18 1 0.00 0.05 0.05 0.05 0.13 0.06 -0.16 -0.27 -0.05 19 1 0.12 0.17 -0.16 -0.08 0.15 0.00 0.05 -0.17 0.06 19 20 21 A A A Frequencies -- 860.5841 867.5435 897.2998 Red. masses -- 3.2130 1.7644 1.3844 Frc consts -- 1.4020 0.7824 0.6567 IR Inten -- 29.3746 65.4179 18.5969 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.01 0.02 0.07 0.00 -0.01 0.01 0.07 2 6 -0.09 0.07 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 3 6 0.01 -0.09 0.04 0.00 -0.04 -0.07 0.01 -0.01 -0.05 4 6 0.23 -0.10 -0.08 0.08 0.08 0.15 0.01 0.02 0.05 5 1 -0.25 0.17 0.07 0.00 0.01 -0.30 -0.09 0.04 0.53 6 1 0.17 0.07 0.02 0.05 0.05 0.01 0.07 0.23 -0.10 7 6 -0.08 0.20 -0.04 -0.03 0.04 0.03 0.01 0.00 -0.09 8 6 -0.07 -0.07 0.00 -0.03 -0.08 -0.04 -0.02 -0.01 0.09 9 1 0.40 -0.16 0.29 0.19 0.21 -0.50 0.08 0.06 -0.14 10 6 -0.12 -0.07 -0.02 -0.03 0.00 0.00 -0.02 0.00 0.06 11 6 0.05 -0.04 -0.01 -0.02 0.01 0.04 0.00 0.00 -0.03 12 1 -0.13 -0.09 -0.09 -0.12 -0.06 0.25 0.06 -0.05 -0.51 13 1 -0.21 0.04 0.05 -0.06 0.05 -0.08 0.05 -0.02 -0.43 14 1 -0.02 -0.10 0.17 0.02 -0.03 -0.30 -0.03 0.01 0.16 15 16 -0.03 0.00 0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 16 8 0.04 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 17 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.14 0.17 0.05 0.05 0.09 0.02 -0.02 -0.20 -0.11 19 1 0.41 0.23 -0.11 -0.05 -0.53 0.16 -0.11 -0.17 0.07 22 23 24 A A A Frequencies -- 939.3854 968.6690 984.8968 Red. masses -- 1.6336 1.6780 1.6852 Frc consts -- 0.8494 0.9277 0.9632 IR Inten -- 0.5581 9.4341 0.0322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.14 0.01 -0.01 -0.12 0.00 0.00 -0.03 2 6 0.02 -0.01 -0.10 -0.02 0.01 0.11 -0.01 0.00 0.04 3 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.03 0.01 0.17 -0.07 0.03 0.52 -0.06 0.03 0.40 6 1 0.07 0.40 -0.18 -0.02 -0.33 0.15 0.00 -0.09 0.04 7 6 0.00 0.00 -0.03 0.02 -0.01 -0.11 0.02 -0.01 -0.10 8 6 0.01 -0.01 -0.10 0.01 -0.01 -0.10 -0.01 0.01 0.07 9 1 -0.11 -0.04 0.08 -0.03 -0.01 0.01 0.05 0.01 -0.01 10 6 0.00 0.00 0.03 -0.01 0.01 0.10 0.02 -0.01 -0.14 11 6 -0.01 0.01 0.09 0.00 0.00 0.03 -0.02 0.01 0.15 12 1 -0.06 0.03 0.44 -0.06 0.03 0.44 0.04 -0.02 -0.27 13 1 0.02 0.00 -0.13 0.07 -0.03 -0.45 -0.08 0.03 0.56 14 1 0.07 -0.04 -0.49 0.02 0.00 -0.11 0.09 -0.04 -0.58 15 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.02 -0.04 0.00 0.01 0.03 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.37 -0.19 -0.03 0.30 0.15 -0.02 0.08 0.04 19 1 0.21 0.10 -0.07 0.05 0.03 -0.02 -0.08 -0.01 0.02 25 26 27 A A A Frequencies -- 1038.4098 1071.4451 1082.3023 Red. masses -- 1.3717 15.8714 2.5014 Frc consts -- 0.8715 10.7351 1.7263 IR Inten -- 4.0115 244.1003 22.3550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.17 -0.05 0.02 0.02 -0.04 0.00 2 6 -0.03 0.04 -0.03 0.06 -0.01 0.01 -0.10 0.11 -0.01 3 6 -0.04 -0.06 0.08 0.04 0.04 0.04 -0.06 -0.14 -0.05 4 6 -0.02 -0.03 -0.04 0.06 -0.02 -0.01 -0.03 0.02 0.04 5 1 -0.10 0.00 0.01 0.07 0.05 0.02 -0.34 -0.08 -0.05 6 1 0.00 0.04 -0.02 0.02 -0.02 0.01 0.05 0.00 -0.01 7 6 0.04 0.02 0.01 -0.07 0.03 -0.01 0.13 0.00 0.02 8 6 0.06 0.05 -0.03 -0.06 -0.06 -0.01 0.12 0.03 0.03 9 1 0.63 0.04 -0.04 0.03 0.00 -0.01 -0.35 0.00 -0.05 10 6 -0.02 0.04 0.00 0.00 -0.06 0.01 -0.05 0.14 -0.02 11 6 0.00 -0.06 0.00 -0.03 0.06 -0.01 -0.01 -0.15 0.01 12 1 -0.06 0.04 0.11 0.06 -0.04 0.04 -0.40 -0.06 -0.11 13 1 0.11 -0.12 0.01 -0.13 0.10 -0.02 0.19 -0.17 0.03 14 1 0.03 0.03 0.00 -0.11 -0.14 -0.01 0.14 0.24 0.01 15 16 0.00 -0.01 -0.01 0.36 -0.10 0.10 0.02 -0.01 0.01 16 8 0.00 0.01 0.00 -0.12 0.05 -0.02 -0.02 0.03 0.00 17 8 0.00 0.00 0.00 -0.73 0.21 -0.21 -0.04 0.01 -0.01 18 1 0.03 -0.02 -0.01 0.09 -0.01 0.03 0.09 0.00 0.02 19 1 -0.70 0.06 0.13 -0.25 0.07 0.05 0.52 -0.06 -0.11 28 29 30 A A A Frequencies -- 1132.8348 1151.3068 1153.8264 Red. masses -- 4.9303 1.2011 1.3766 Frc consts -- 3.7278 0.9380 1.0798 IR Inten -- 22.5305 0.1922 10.6025 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.23 0.03 0.02 0.01 -0.02 0.00 -0.04 0.01 2 6 0.08 0.13 -0.03 0.02 -0.04 -0.03 0.02 0.05 0.02 3 6 -0.07 0.08 -0.01 0.02 -0.02 0.01 0.01 0.05 0.00 4 6 0.08 -0.06 0.01 -0.02 0.02 0.00 0.03 -0.01 -0.01 5 1 -0.02 0.00 -0.02 -0.12 -0.02 -0.04 -0.50 -0.16 -0.05 6 1 0.56 -0.09 0.06 0.58 0.01 0.07 -0.31 -0.03 -0.04 7 6 0.02 0.00 0.01 -0.02 0.00 0.00 -0.03 -0.09 0.00 8 6 0.02 -0.12 0.01 -0.04 0.06 -0.01 -0.04 -0.01 -0.01 9 1 0.18 -0.07 0.13 -0.06 0.02 -0.03 0.05 -0.03 0.08 10 6 -0.04 -0.02 0.00 0.04 0.03 0.00 0.05 0.06 0.00 11 6 -0.10 0.04 -0.02 0.05 -0.03 0.01 0.07 -0.03 0.01 12 1 0.36 -0.06 0.05 -0.36 0.01 -0.06 -0.24 -0.03 -0.02 13 1 -0.08 0.04 -0.01 0.01 0.07 0.00 -0.33 0.55 -0.09 14 1 -0.01 0.25 -0.02 -0.12 -0.43 0.01 0.00 -0.17 0.01 15 16 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.26 0.15 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.02 17 8 0.08 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.27 -0.12 0.01 -0.54 0.03 -0.01 0.24 -0.05 0.00 19 1 0.04 -0.10 0.02 -0.04 0.03 0.00 -0.08 -0.06 0.03 31 32 33 A A A Frequencies -- 1164.0495 1195.4309 1236.2246 Red. masses -- 1.4116 1.1675 1.1925 Frc consts -- 1.1270 0.9830 1.0738 IR Inten -- 20.7504 58.3849 34.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.03 0.01 0.01 0.00 -0.02 0.01 0.00 2 6 -0.04 0.04 -0.03 -0.02 -0.01 0.00 -0.03 0.02 -0.01 3 6 0.00 0.04 0.00 0.03 0.00 0.02 -0.04 -0.03 -0.01 4 6 0.02 -0.02 0.00 0.07 0.06 -0.05 -0.04 0.03 -0.01 5 1 -0.20 -0.08 -0.04 0.06 0.02 0.01 0.33 0.04 0.04 6 1 0.37 -0.02 0.06 0.02 0.00 0.01 0.07 -0.02 0.03 7 6 0.00 -0.06 0.01 0.00 0.01 0.00 0.05 0.00 0.01 8 6 0.04 -0.05 0.01 0.01 -0.02 0.00 0.04 0.02 0.01 9 1 0.06 -0.02 0.05 -0.43 -0.14 0.53 0.23 -0.04 0.31 10 6 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.03 0.04 -0.01 11 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 12 1 0.32 0.00 0.05 -0.21 -0.04 0.00 0.39 0.08 0.05 13 1 -0.22 0.27 -0.05 0.04 -0.08 0.02 -0.23 0.29 -0.05 14 1 0.23 0.56 0.00 0.04 0.11 0.00 -0.18 -0.44 0.00 15 16 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.07 -0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.42 -0.01 -0.03 0.02 -0.01 -0.01 0.05 -0.01 -0.02 19 1 -0.03 -0.03 0.01 -0.41 -0.50 0.10 0.21 -0.37 -0.05 34 35 36 A A A Frequencies -- 1241.7450 1245.4965 1276.5200 Red. masses -- 1.2089 1.1466 1.2447 Frc consts -- 1.0983 1.0479 1.1950 IR Inten -- 38.2430 7.2994 5.5745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.03 -0.09 -0.01 -0.05 -0.03 0.00 2 6 0.06 0.02 0.01 0.03 0.00 0.01 -0.04 0.04 -0.01 3 6 -0.05 0.04 -0.02 -0.01 0.01 -0.01 0.01 0.07 0.00 4 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.00 5 1 -0.27 -0.05 -0.04 -0.11 -0.02 -0.02 0.56 0.05 0.08 6 1 -0.14 -0.23 0.15 0.01 0.51 -0.41 0.30 -0.01 0.04 7 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.05 0.00 8 6 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 9 1 0.44 -0.02 0.29 0.14 -0.01 0.13 0.27 0.01 0.03 10 6 0.04 0.00 0.01 0.01 0.00 0.00 0.03 -0.03 0.01 11 6 0.01 0.04 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 12 1 -0.11 -0.01 -0.02 0.01 0.01 0.00 -0.54 -0.08 -0.08 13 1 0.30 -0.34 0.06 0.10 -0.12 0.02 -0.04 0.06 -0.01 14 1 0.03 0.07 0.00 0.01 0.02 0.00 0.11 0.20 0.00 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.22 -0.18 -0.05 0.52 0.42 0.33 0.00 0.01 19 1 0.29 -0.34 -0.07 0.10 -0.16 -0.02 0.12 -0.03 -0.03 37 38 39 A A A Frequencies -- 1283.2675 1306.9916 1350.5088 Red. masses -- 2.9039 1.2631 4.1230 Frc consts -- 2.8175 1.2713 4.4306 IR Inten -- 79.0618 7.6903 1.3653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.07 -0.02 -0.10 -0.02 -0.01 -0.12 -0.06 -0.01 2 6 0.11 0.19 0.00 0.03 -0.01 0.01 0.20 0.04 0.03 3 6 -0.11 0.10 -0.02 -0.03 -0.02 0.00 0.24 -0.04 0.04 4 6 0.17 -0.07 0.03 0.04 0.00 0.00 -0.18 0.07 -0.03 5 1 0.33 0.04 0.05 -0.27 -0.06 -0.04 -0.46 0.07 -0.07 6 1 -0.20 -0.05 -0.02 0.54 -0.05 0.12 0.15 -0.08 0.06 7 6 0.11 0.00 0.02 0.01 -0.01 0.00 0.07 0.16 0.00 8 6 0.00 -0.09 0.00 -0.06 0.00 -0.01 0.15 -0.08 0.03 9 1 -0.21 -0.03 -0.15 -0.12 -0.01 -0.02 0.13 0.06 0.02 10 6 -0.05 0.03 -0.01 0.01 0.03 0.00 -0.12 -0.13 -0.01 11 6 -0.06 0.00 -0.01 0.02 0.04 0.00 -0.16 0.06 -0.03 12 1 -0.22 -0.11 -0.02 0.28 0.05 0.04 -0.41 -0.16 -0.05 13 1 0.11 -0.18 0.03 0.17 -0.18 0.04 -0.35 0.18 -0.06 14 1 -0.25 -0.49 0.00 -0.05 -0.14 0.00 -0.21 -0.08 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 -0.04 0.01 -0.01 0.04 0.01 0.00 0.01 0.01 17 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.33 -0.06 -0.03 0.64 -0.04 -0.01 0.18 -0.08 -0.04 19 1 -0.19 0.20 0.08 -0.07 0.02 0.02 0.04 -0.03 -0.05 40 41 42 A A A Frequencies -- 1481.8755 1534.0764 1642.1900 Red. masses -- 4.7782 4.9630 10.2803 Frc consts -- 6.1821 6.8815 16.3344 IR Inten -- 19.5174 39.4249 7.4947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.01 -0.03 -0.05 0.00 0.00 0.04 0.00 2 6 0.26 -0.02 0.04 0.14 0.22 0.01 0.11 -0.45 0.05 3 6 -0.23 -0.13 -0.03 0.26 -0.15 0.05 0.02 0.47 -0.03 4 6 0.08 0.00 0.01 -0.09 0.05 -0.02 0.01 -0.04 0.00 5 1 0.12 0.17 0.01 0.47 0.11 0.06 -0.10 0.07 -0.02 6 1 0.04 -0.03 0.04 -0.10 -0.06 0.02 0.14 0.04 -0.02 7 6 -0.07 0.17 -0.02 -0.21 0.01 -0.03 0.04 0.19 -0.01 8 6 -0.03 0.18 -0.02 -0.19 -0.10 -0.02 0.03 -0.18 0.01 9 1 -0.13 -0.01 0.00 -0.10 0.02 -0.03 0.21 0.02 0.04 10 6 0.22 -0.08 0.04 -0.03 0.23 -0.02 -0.16 0.35 -0.05 11 6 -0.16 -0.20 -0.01 0.07 -0.19 0.02 -0.09 -0.41 0.01 12 1 -0.01 0.15 -0.01 0.48 0.01 0.07 -0.05 -0.09 0.00 13 1 -0.22 0.44 -0.06 0.22 -0.15 0.04 0.09 -0.04 0.02 14 1 0.15 0.54 -0.01 0.16 0.13 0.02 0.07 0.08 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 -0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.02 -0.03 -0.11 -0.07 -0.05 0.17 0.06 0.07 19 1 0.00 -0.04 0.01 -0.07 0.02 0.01 0.05 0.02 -0.02 43 44 45 A A A Frequencies -- 1646.5944 2644.2591 2659.3926 Red. masses -- 10.8880 1.0839 1.0842 Frc consts -- 17.3929 4.4654 4.5176 IR Inten -- 12.8957 46.7627 124.7094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 0.00 2 6 -0.29 0.09 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.05 -0.07 5 1 -0.15 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.01 -0.03 -0.08 0.41 0.51 0.00 0.01 0.01 7 6 0.48 0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.50 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.58 0.11 10 6 0.32 -0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.27 -0.16 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.06 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.01 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.13 -0.02 0.00 0.00 0.00 0.00 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 0.01 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 -0.06 0.00 0.02 -0.01 -0.47 0.58 0.00 -0.02 0.02 19 1 -0.03 0.03 0.03 -0.01 0.00 -0.03 0.19 0.00 0.78 46 47 48 A A A Frequencies -- 2708.0444 2740.4291 2746.5242 Red. masses -- 1.0445 1.0507 1.0694 Frc consts -- 4.5129 4.6491 4.7527 IR Inten -- 56.7930 88.9053 31.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 -0.01 0.00 5 1 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.09 0.60 -0.05 6 1 -0.10 0.42 0.61 0.00 -0.02 -0.02 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 9 1 0.00 0.03 0.01 -0.06 0.75 0.19 -0.01 0.11 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 12 1 0.00 0.00 0.00 0.03 -0.21 0.02 -0.04 0.33 -0.03 13 1 0.01 0.01 0.00 0.04 0.03 0.00 -0.38 -0.30 -0.04 14 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.47 -0.19 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 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 0.38 -0.54 0.00 -0.01 0.02 0.00 0.01 -0.02 19 1 0.00 0.00 -0.01 -0.13 -0.04 -0.57 -0.02 0.00 -0.08 49 50 51 A A A Frequencies -- 2751.1569 2756.3976 2766.0267 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7714 4.7969 4.8643 IR Inten -- 46.7308 226.9363 145.4249 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 0.00 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.09 0.63 -0.05 -0.04 0.31 -0.03 0.05 -0.34 0.03 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 7 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 8 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.01 -0.09 -0.02 -0.01 0.09 0.02 -0.01 0.08 0.02 10 6 -0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 12 1 0.05 -0.41 0.04 -0.09 0.68 -0.06 -0.06 0.44 -0.04 13 1 0.49 0.39 0.05 0.21 0.16 0.02 0.43 0.34 0.04 14 1 0.11 -0.05 0.02 -0.54 0.22 -0.09 0.55 -0.22 0.10 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 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.01 0.00 0.06 -0.01 0.00 -0.05 -0.01 0.00 -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 -- 755.639562612.432923228.20883 X 0.99998 0.00051 0.00603 Y -0.00043 0.99991 -0.01344 Z -0.00604 0.01344 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11462 0.03315 0.02683 Rotational constants (GHZ): 2.38836 0.69083 0.55905 Zero-point vibrational energy 355188.9 (Joules/Mol) 84.89219 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.97 137.45 195.43 305.26 334.43 (Kelvin) 419.76 445.40 515.21 594.12 625.69 654.59 818.07 844.55 927.28 981.32 1106.54 1146.34 1188.38 1238.19 1248.20 1291.01 1351.56 1393.70 1417.05 1494.04 1541.57 1557.19 1629.89 1656.47 1660.10 1674.81 1719.96 1778.65 1786.59 1791.99 1836.63 1846.33 1880.47 1943.08 2132.09 2207.19 2362.74 2369.08 3804.49 3826.27 3896.27 3942.86 3951.63 3958.30 3965.84 3979.69 Zero-point correction= 0.135284 (Hartree/Particle) Thermal correction to Energy= 0.144885 Thermal correction to Enthalpy= 0.145829 Thermal correction to Gibbs Free Energy= 0.099683 Sum of electronic and zero-point Energies= 0.063059 Sum of electronic and thermal Energies= 0.072660 Sum of electronic and thermal Enthalpies= 0.073604 Sum of electronic and thermal Free Energies= 0.027458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.917 36.775 97.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.139 30.814 25.625 Vibration 1 0.595 1.979 5.019 Vibration 2 0.603 1.952 3.544 Vibration 3 0.614 1.918 2.862 Vibration 4 0.643 1.822 2.025 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.655 1.365 Vibration 8 0.733 1.559 1.130 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.140995D-45 -45.850798 -105.575363 Total V=0 0.237430D+17 16.375536 37.706064 Vib (Bot) 0.182256D-59 -59.739319 -137.554865 Vib (Bot) 1 0.457981D+01 0.660848 1.521658 Vib (Bot) 2 0.215014D+01 0.332466 0.765531 Vib (Bot) 3 0.149862D+01 0.175691 0.404543 Vib (Bot) 4 0.935314D+00 -0.029043 -0.066873 Vib (Bot) 5 0.846431D+00 -0.072408 -0.166726 Vib (Bot) 6 0.654850D+00 -0.183858 -0.423349 Vib (Bot) 7 0.610973D+00 -0.213978 -0.492702 Vib (Bot) 8 0.512510D+00 -0.290298 -0.668435 Vib (Bot) 9 0.427504D+00 -0.369059 -0.849791 Vib (Bot) 10 0.399132D+00 -0.398884 -0.918463 Vib (Bot) 11 0.375401D+00 -0.425505 -0.979760 Vib (Bot) 12 0.271058D+00 -0.566938 -1.305424 Vib (Bot) 13 0.257777D+00 -0.588756 -1.355662 Vib (V=0) 0.306912D+03 2.487014 5.726562 Vib (V=0) 1 0.510703D+01 0.708168 1.630617 Vib (V=0) 2 0.270751D+01 0.432570 0.996028 Vib (V=0) 3 0.207983D+01 0.318027 0.732285 Vib (V=0) 4 0.156057D+01 0.193284 0.445052 Vib (V=0) 5 0.148308D+01 0.171165 0.394121 Vib (V=0) 6 0.132391D+01 0.121859 0.280590 Vib (V=0) 7 0.128949D+01 0.110417 0.254244 Vib (V=0) 8 0.121601D+01 0.084936 0.195573 Vib (V=0) 9 0.115784D+01 0.063650 0.146561 Vib (V=0) 10 0.113977D+01 0.056817 0.130827 Vib (V=0) 11 0.112524D+01 0.051245 0.117997 Vib (V=0) 12 0.106875D+01 0.028875 0.066486 Vib (V=0) 13 0.106254D+01 0.026344 0.060660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903664D+06 5.956007 13.714213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012005 0.000016763 -0.000012779 2 6 -0.000005092 -0.000014318 0.000001311 3 6 0.000014401 0.000012283 0.000003140 4 6 0.000002561 0.000023833 -0.000014080 5 1 0.000001976 0.000000714 0.000001526 6 1 -0.000002381 -0.000003676 0.000007315 7 6 -0.000015763 -0.000005934 -0.000008556 8 6 -0.000023235 -0.000001495 -0.000007422 9 1 0.000001478 -0.000009167 0.000006280 10 6 0.000013598 -0.000008295 0.000001570 11 6 0.000006656 0.000010913 0.000002915 12 1 0.000001671 0.000001163 0.000001910 13 1 -0.000002204 0.000003583 0.000001183 14 1 -0.000000296 -0.000004244 0.000000423 15 16 -0.000005243 0.000001359 0.000010688 16 8 -0.000002039 -0.000003739 -0.000000780 17 8 -0.000001625 -0.000002041 -0.000003372 18 1 0.000000807 -0.000009355 0.000005625 19 1 0.000002722 -0.000008348 0.000003101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023833 RMS 0.000008358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011820 RMS 0.000003605 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 --- 0.00056 0.00395 0.00747 0.01154 0.01232 Eigenvalues --- 0.01716 0.01761 0.02306 0.02673 0.02776 Eigenvalues --- 0.02993 0.03346 0.03803 0.04163 0.04474 Eigenvalues --- 0.05361 0.06595 0.07953 0.08958 0.09073 Eigenvalues --- 0.09402 0.10894 0.10930 0.11102 0.11251 Eigenvalues --- 0.13943 0.14941 0.15149 0.15734 0.16107 Eigenvalues --- 0.16509 0.18843 0.20637 0.24318 0.24992 Eigenvalues --- 0.25208 0.25310 0.26328 0.26467 0.27454 Eigenvalues --- 0.28036 0.28112 0.35417 0.38017 0.41025 Eigenvalues --- 0.48795 0.49661 0.52486 0.53066 0.53853 Eigenvalues --- 0.68765 Angle between quadratic step and forces= 66.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017229 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84826 0.00001 0.00000 0.00004 0.00004 2.84830 R2 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 R3 2.68914 0.00000 0.00000 0.00001 0.00001 2.68915 R4 2.09921 -0.00001 0.00000 -0.00005 -0.00005 2.09915 R5 2.65789 -0.00001 0.00000 -0.00004 -0.00004 2.65785 R6 2.65645 0.00001 0.00000 0.00004 0.00004 2.65649 R7 2.80771 0.00000 0.00000 -0.00002 -0.00002 2.80770 R8 2.65888 0.00001 0.00000 0.00006 0.00006 2.65894 R9 2.08603 0.00001 0.00000 0.00004 0.00004 2.08607 R10 3.44754 -0.00001 0.00000 -0.00006 -0.00006 3.44748 R11 2.10059 0.00000 0.00000 0.00001 0.00001 2.10061 R12 2.05992 0.00000 0.00000 0.00000 0.00000 2.05992 R13 2.63447 -0.00001 0.00000 -0.00005 -0.00005 2.63442 R14 2.63398 -0.00001 0.00000 -0.00006 -0.00006 2.63392 R15 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R16 2.64581 0.00000 0.00000 0.00004 0.00004 2.64585 R17 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R18 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R19 3.26480 0.00000 0.00000 -0.00001 -0.00001 3.26478 R20 2.76255 0.00000 0.00000 -0.00001 -0.00001 2.76255 A1 1.93101 0.00000 0.00000 -0.00009 -0.00009 1.93092 A2 2.03630 0.00000 0.00000 -0.00002 -0.00002 2.03628 A3 1.93377 0.00000 0.00000 0.00002 0.00002 1.93379 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.89817 0.00001 0.00000 0.00012 0.00012 1.89829 A6 1.87091 0.00000 0.00000 -0.00001 -0.00001 1.87089 A7 2.15853 0.00000 0.00000 -0.00003 -0.00003 2.15850 A8 2.04118 0.00000 0.00000 0.00001 0.00001 2.04119 A9 2.08348 0.00000 0.00000 0.00002 0.00002 2.08350 A10 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08628 A12 2.08352 0.00000 0.00000 0.00001 0.00001 2.08354 A13 1.98043 0.00000 0.00000 0.00002 0.00002 1.98046 A14 1.87109 0.00000 0.00000 -0.00005 -0.00005 1.87104 A15 1.93126 0.00000 0.00000 0.00007 0.00007 1.93133 A16 1.92456 0.00000 0.00000 0.00007 0.00007 1.92464 A17 1.83072 -0.00001 0.00000 -0.00016 -0.00016 1.83055 A18 1.92650 0.00000 0.00000 0.00005 0.00005 1.92655 A19 2.09009 0.00000 0.00000 -0.00004 -0.00004 2.09006 A20 2.10723 0.00000 0.00000 -0.00001 -0.00001 2.10722 A21 2.08586 0.00000 0.00000 0.00005 0.00005 2.08591 A22 2.10423 0.00000 0.00000 0.00000 0.00000 2.10422 A23 2.08857 0.00000 0.00000 -0.00004 -0.00004 2.08853 A24 2.09037 0.00000 0.00000 0.00004 0.00004 2.09041 A25 2.09350 0.00000 0.00000 0.00001 0.00001 2.09351 A26 2.09523 0.00000 0.00000 0.00005 0.00005 2.09528 A27 2.09446 0.00000 0.00000 -0.00006 -0.00006 2.09440 A28 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A29 2.09614 0.00000 0.00000 0.00005 0.00005 2.09620 A30 2.09541 0.00000 0.00000 -0.00006 -0.00006 2.09535 A31 1.64959 0.00000 0.00000 -0.00003 -0.00003 1.64956 A32 1.88211 0.00000 0.00000 0.00001 0.00001 1.88212 A33 1.82084 0.00000 0.00000 0.00007 0.00007 1.82091 A34 1.99310 0.00000 0.00000 -0.00003 -0.00003 1.99307 D1 -1.97771 0.00000 0.00000 0.00039 0.00039 -1.97732 D2 1.16170 0.00000 0.00000 0.00030 0.00030 1.16200 D3 0.05200 0.00000 0.00000 0.00031 0.00031 0.05231 D4 -3.09178 0.00000 0.00000 0.00022 0.00022 -3.09156 D5 2.19878 0.00000 0.00000 0.00030 0.00030 2.19908 D6 -0.94499 0.00000 0.00000 0.00020 0.00020 -0.94479 D7 0.63362 0.00000 0.00000 -0.00015 -0.00015 0.63347 D8 2.74277 0.00000 0.00000 -0.00027 -0.00027 2.74250 D9 -1.54535 0.00000 0.00000 -0.00015 -0.00015 -1.54550 D10 0.00696 0.00000 0.00000 -0.00025 -0.00025 0.00671 D11 -3.13989 0.00000 0.00000 -0.00019 -0.00019 -3.14008 D12 -3.13240 0.00000 0.00000 -0.00016 -0.00016 -3.13256 D13 0.00393 0.00000 0.00000 -0.00009 -0.00009 0.00384 D14 -0.00135 0.00000 0.00000 0.00013 0.00013 -0.00122 D15 -3.13994 0.00000 0.00000 0.00020 0.00020 -3.13974 D16 3.13816 0.00000 0.00000 0.00004 0.00004 3.13820 D17 -0.00043 0.00000 0.00000 0.00011 0.00011 -0.00032 D18 -2.79567 0.00000 0.00000 -0.00005 -0.00005 -2.79572 D19 -0.66647 0.00000 0.00000 0.00002 0.00002 -0.66645 D20 1.43524 0.00000 0.00000 0.00010 0.00010 1.43534 D21 0.35117 0.00000 0.00000 -0.00012 -0.00012 0.35106 D22 2.48037 0.00000 0.00000 -0.00004 -0.00004 2.48032 D23 -1.70110 0.00000 0.00000 0.00003 0.00003 -1.70107 D24 -0.00535 0.00000 0.00000 0.00001 0.00001 -0.00534 D25 -3.13956 0.00000 0.00000 0.00006 0.00006 -3.13950 D26 3.13108 0.00000 0.00000 0.00007 0.00007 3.13115 D27 -0.00313 0.00000 0.00000 0.00013 0.00013 -0.00301 D28 1.11202 0.00000 0.00000 0.00013 0.00013 1.11215 D29 2.97303 0.00000 0.00000 0.00019 0.00019 2.97322 D30 -3.00741 0.00000 0.00000 0.00017 0.00017 -3.00724 D31 -1.14640 0.00000 0.00000 0.00024 0.00024 -1.14617 D32 -0.99272 0.00000 0.00000 0.00004 0.00004 -0.99267 D33 0.86829 0.00000 0.00000 0.00011 0.00011 0.86840 D34 -0.00174 0.00000 0.00000 -0.00005 -0.00005 -0.00179 D35 3.13869 0.00000 0.00000 -0.00005 -0.00005 3.13864 D36 -3.14034 0.00000 0.00000 0.00003 0.00003 -3.14031 D37 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D38 0.00319 0.00000 0.00000 0.00006 0.00006 0.00325 D39 -3.13716 0.00000 0.00000 0.00008 0.00008 -3.13708 D40 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D41 -0.00295 0.00000 0.00000 0.00003 0.00003 -0.00292 D42 0.00037 0.00000 0.00000 -0.00004 -0.00004 0.00033 D43 -3.14007 0.00000 0.00000 -0.00004 -0.00004 -3.14011 D44 3.14072 0.00000 0.00000 -0.00006 -0.00006 3.14065 D45 0.00029 0.00000 0.00000 -0.00006 -0.00006 0.00022 D46 -1.14261 0.00000 0.00000 -0.00006 -0.00006 -1.14267 D47 -3.05744 0.00000 0.00000 -0.00008 -0.00008 -3.05752 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-7.842172D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1146 -DE/DX = 0.0 ! ! R3 R(1,16) 1.423 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1109 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4858 -DE/DX = 0.0 ! ! R8 R(3,8) 1.407 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1039 -DE/DX = 0.0 ! ! R10 R(4,15) 1.8244 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1116 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3941 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3938 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4001 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0892 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7277 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4619 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6387 -DE/DX = 0.0 ! ! A2 A(2,1,16) 116.6712 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7967 -DE/DX = 0.0 ! ! A4 A(6,1,16) 102.2525 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.7574 -DE/DX = 0.0 ! ! A6 A(16,1,18) 107.1951 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6744 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.9509 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3746 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0863 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.536 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.377 -DE/DX = 0.0 ! ! A13 A(3,4,9) 113.4705 -DE/DX = 0.0 ! ! A14 A(3,4,15) 107.2054 -DE/DX = 0.0 ! ! A15 A(3,4,19) 110.6532 -DE/DX = 0.0 ! ! A16 A(9,4,15) 110.2694 -DE/DX = 0.0 ! ! A17 A(9,4,19) 104.8923 -DE/DX = 0.0 ! ! A18 A(15,4,19) 110.3805 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.7536 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.7352 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5109 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.5633 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6661 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7693 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9485 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.048 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0035 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.8418 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0581 -DE/DX = 0.0 ! ! A31 A(4,15,16) 94.5147 -DE/DX = 0.0 ! ! A32 A(4,15,17) 107.8369 -DE/DX = 0.0 ! ! A33 A(16,15,17) 104.3264 -DE/DX = 0.0 ! ! A34 A(1,16,15) 114.1964 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -113.3144 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 66.5605 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 2.9793 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -177.1457 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 125.981 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -54.1441 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 36.3035 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 157.149 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) -88.542 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.3986 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -179.9025 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -179.4735 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.2254 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -0.0771 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -179.9051 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.8035 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.0245 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -160.1799 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -38.1861 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 82.2333 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 20.1208 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 142.1146 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -97.466 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.3063 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.8836 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 179.3977 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -0.1795 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 63.7141 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) 170.342 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) -172.312 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) -65.6841 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -56.8785 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 49.7494 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.0999 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.8336 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.9283 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.0052 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1829 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.746 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.7597 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1693 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.021 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9126 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.9499 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0164 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) -65.4666 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) -175.1784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8O2S1|AF2115|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5809426561,0.6419586952,-0.0254847104|C,- 1.7017802559,-0.3616390835,-0.1164309336|C,-1.521970653,-1.7478281672, 0.0397085948|C,-0.1799694256,-2.3205720108,0.3199403691|H,-3.136273706 ,1.2160066297,-0.4885749732|H,-0.7102771048,1.2954244723,0.8681033556| C,-2.989344754,0.1424513247,-0.3697172369|C,-2.631127434,-2.6072365772 ,-0.0646433495|H,-0.1020385831,-3.3954404048,0.0809048233|C,-3.9032947 928,-2.0954040326,-0.3144722721|C,-4.0838613303,-0.7154485526,-0.46747 71947|H,-2.4946220262,-3.6808262212,0.0577883259|H,-4.7567334832,-2.76 80188185,-0.3895310846|H,-5.0769328801,-0.3136235531,-0.6612404208|S,1 .0289319398,-1.3663675872,-0.6579809572|O,0.7289246818,0.1207923329,0. 1685445999|O,2.3677281321,-1.7590904262,-0.2215306505|H,-0.5489712665, 1.2808886634,-0.9336357852|H,0.0575212481,-2.2509586135,1.4036274401|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0722251|RMSD=1.436e-009|RMSF= 8.358e-006|ZeroPoint=0.1352843|Thermal=0.1448852|Dipole=-1.845452,-0.0 526072,-0.6565691|DipoleDeriv=0.6866939,-0.2488043,0.0473246,-0.126357 1,-0.1472727,-0.1215648,0.0883876,-0.2408477,-0.1894687,-0.2368673,0.0 642639,-0.0284914,0.2733757,-0.0238144,0.0599238,-0.0452948,0.0435348, -0.0960751,0.5073201,-0.122977,0.0325798,-0.3935698,-0.0232057,-0.0066 992,0.1950497,-0.0134902,0.1480632,-1.0133841,-0.0244862,-0.0863139,0. 0191098,-0.6508428,0.0227522,0.1183617,0.274646,-0.8514979,0.0927135,- 0.0441972,-0.0055762,-0.0596905,0.2775902,-0.0165546,-0.0023983,-0.017 3735,0.1491971,0.0210171,0.0745399,0.0127835,0.0276083,0.1685783,0.047 9923,-0.0190476,0.1181143,0.2089041,-0.0324829,0.0366125,0.0193164,-0. 0029317,-0.2088933,0.0085535,0.018098,0.0175928,-0.1370046,-0.2792309, 0.1191432,0.0055166,-0.0140133,-0.2684264,0.0035121,-0.0126627,0.01469 15,-0.2207409,0.143715,-0.0406899,0.0181426,0.021356,0.3088284,-0.0154 77,0.0422925,-0.0063342,0.2040107,-0.1945485,-0.1157531,-0.0039044,-0. 0298411,-0.0570641,-0.0009852,-0.0192114,-0.0289681,-0.1116643,-0.3268 126,0.0119725,-0.0184542,-0.0254877,-0.2325619,-0.0079613,-0.0240514,0 .0084384,-0.1863318,0.088679,-0.0142562,-0.0105045,0.0140331,0.2987015 ,-0.0185649,-0.0103095,-0.0169386,0.1624449,0.2410084,0.1086531,0.0018 606,0.1299327,0.1669172,0.0152159,0.0036498,0.0155748,0.1482002,0.3067 898,-0.0735539,0.0250974,-0.0935175,0.1136921,-0.0084366,0.0329177,-0. 0076737,0.1621906,1.9665575,-0.3011118,-0.339168,-0.2555405,1.445743,0 .0655663,0.0056033,0.0801601,1.2783992,-0.9498478,0.3555515,0.0093751, 0.2870715,-0.905524,0.0542739,0.0958802,-0.263598,-0.4860186,-1.172738 3,0.2420772,0.2863191,0.2333051,-0.5935484,-0.0689157,-0.4437744,0.128 178,-0.6520957,0.003349,0.0093006,-0.0228949,0.0208781,0.155529,-0.027 3137,-0.0230836,-0.0461887,0.1349755,0.1480925,-0.0361104,0.056993,-0. 0256708,0.1755343,0.0147088,-0.000295,-0.0594751,0.3345022|Polar=140.5 150035,-3.8818513,106.1413235,5.5035274,-3.2787004,36.4625955|HyperPol ar=-344.1921767,90.888176,0.2644265,-146.8728587,-137.3845278,10.40136 89,-97.4407873,8.3269082,3.8509571,4.5094261|PG=C01 [X(C8H8O2S1)]|NIma g=0||0.47323480,0.01001601,0.44101958,0.01865871,0.00303507,0.38407491 ,-0.13575265,-0.07812845,-0.00489679,0.64422189,-0.08627422,-0.1358541 5,-0.00636727,0.01338144,0.67559730,-0.00665257,-0.00475921,-0.0595376 5,0.07805269,-0.04464433,0.17507927,0.00483148,-0.02211023,0.00221345, -0.09186937,0.08437632,-0.01307811,0.67224601,-0.01481546,-0.03708812, 0.00109945,-0.03563255,-0.29568728,0.01532320,-0.00787542,0.65638410,0 .00268430,-0.00020428,0.00458701,-0.00305367,0.03459395,-0.06707422,0. 08492981,-0.04669882,0.17941101,-0.00666992,-0.00036686,0.00002147,-0. 01338624,0.02198878,-0.00486362,-0.21391659,0.06605977,-0.02936162,0.4 3920125,-0.00257843,-0.00170260,-0.00015790,0.03114034,-0.02480385,0.0 0849101,0.07620235,-0.08554952,0.01096571,-0.05966261,0.41853084,0.000 56205,0.00081987,0.00154060,-0.00471763,0.00757303,0.00293834,-0.03531 103,0.01143289,-0.06368012,0.04563181,0.00764817,0.35198222,-0.0026793 1,0.00095767,-0.00035603,-0.01297958,0.03024556,-0.00564661,-0.0025231 3,0.00013780,-0.00133837,-0.00016298,0.00053761,0.00012553,0.05959324, 0.00091340,0.00009295,-0.00017218,0.01607961,-0.01848025,0.00491812,0. 00128729,-0.00034194,0.00064788,-0.00044514,-0.00009903,0.00000019,-0. 02834266,0.26491569,-0.00030621,-0.00004285,-0.00140652,-0.00456314,0. 00708184,0.00442758,-0.00138945,0.00050123,0.00502504,0.00008958,0.000 01553,-0.00044530,0.00825529,-0.02605564,0.02705465,-0.03005613,0.0075 2131,0.01266756,-0.00185005,-0.01663371,-0.01336782,-0.00114116,-0.000 17833,-0.00047424,0.00056222,-0.00006818,-0.00049972,-0.00032326,-0.00 010616,-0.00032109,0.05504967,0.00978878,-0.08758419,-0.07813628,-0.01 170347,-0.02161978,-0.01979973,-0.00076913,-0.00028555,-0.00001387,-0. 00027943,0.00054669,0.00004322,0.00000650,0.00023668,-0.00018888,-0.01 854881,0.11980741,0.01482268,-0.08121374,-0.14642422,-0.00693593,-0.01 161337,-0.00325990,0.00029059,0.00030189,-0.00006419,0.00018222,0.0001 8549,-0.00063305,-0.00031586,0.00008253,0.00003707,-0.02062904,0.10587 326,0.17239300,-0.04647140,-0.00852876,-0.00752284,-0.26306096,0.01324 840,-0.03319198,0.02768896,0.14342576,-0.00911652,0.00094962,-0.001227 24,-0.00046420,-0.03740973,0.02457968,-0.00128269,-0.00146186,-0.00021 484,-0.00025286,0.64451300,-0.01298262,0.00630979,-0.00165590,0.133015 85,-0.12131887,0.02606715,0.03827913,-0.01625940,0.00889475,0.00071189 ,-0.00273281,-0.00013088,0.02486628,-0.21303655,0.01919311,-0.00075480 ,-0.00041985,-0.00006964,0.03192029,0.60873678,-0.00722800,-0.00157748 ,0.00372763,-0.04386501,0.00735829,-0.07190128,0.00047642,0.02486015,0 .00253759,-0.00114842,0.00076014,0.00503052,-0.00145882,0.01912063,-0. 04390416,-0.00043093,-0.00024985,-0.00014927,0.07752070,-0.03713729,0. 15730944,-0.00158250,0.00144331,-0.00104098,0.06974991,-0.11582249,0.0 2084661,-0.21272476,-0.04106881,-0.01959261,-0.05110049,-0.01051592,-0 .00883824,0.00022145,-0.00023502,0.00013667,-0.00020853,-0.00028031,-0 .00006015,-0.11174471,-0.01607197,-0.01627651,0.64969821,0.00139589,-0 .00192832,0.00118301,-0.01370556,-0.06304375,0.00336254,-0.16229983,-0 .17450835,-0.01604638,-0.00153063,0.00843065,-0.00138960,0.00001466,0. 00064558,-0.00004565,-0.00016209,-0.00016286,0.00007743,-0.01454686,-0 .01076910,-0.00156369,-0.00478526,0.59960013,-0.00121710,0.00091818,0. 00531874,0.01190742,-0.01216659,0.00779455,-0.00885972,0.00230630,-0.0 6636735,-0.01083798,-0.00201540,0.00557304,0.00002127,-0.00005295,0.00 011021,0.00059334,0.00058388,-0.00008266,-0.01630810,-0.00203063,-0.00 530407,0.08254793,-0.04211716,0.15678990,0.00005092,-0.00012164,0.0002 8620,-0.00258493,0.00091717,-0.00062362,-0.00922251,0.02879927,0.00339 660,-0.03577771,0.00748695,0.00209520,-0.00010149,0.00006662,-0.000005 75,-0.00008700,0.00004119,-0.00000588,0.00002281,0.00045706,-0.0003517 7,-0.00216861,0.00089364,-0.00022513,0.04818654,0.00028130,0.00005906, 0.00017250,0.00044909,0.00010295,-0.00013685,0.01698783,-0.01944749,-0 .00080702,0.01324945,-0.20545043,-0.04015499,0.00002010,-0.00002352,0. 00000012,-0.00004162,-0.00002999,-0.00006845,0.00005347,-0.00016367,0. 00013532,0.00037482,-0.00009253,-0.00011557,-0.01788924,0.25343689,0.0 0035677,-0.00020878,-0.00026688,-0.00071731,-0.00018887,0.00033725,-0. 00199914,0.00380393,0.00414273,0.00319720,-0.04016992,-0.03947816,-0.0 0002864,0.00002018,-0.00000587,0.00004868,-0.00000957,0.00005736,-0.00 011687,0.00020101,-0.00009624,0.00005706,0.00031936,-0.00009941,-0.003 77137,0.04467286,0.04366410,0.00133321,-0.00040422,-0.00009984,-0.0471 8741,0.04992533,-0.01122409,-0.08828015,-0.07716333,-0.00888972,0.0000 6147,-0.00141042,-0.00011703,-0.00207213,-0.00171791,-0.00110715,0.000 03656,0.00023319,0.00009927,0.07131356,-0.01372223,0.01172833,-0.29219 892,0.14280592,-0.04908115,0.00014974,-0.00015535,-0.00005356,0.624927 99,-0.00086097,-0.00050781,-0.00007767,0.05300338,-0.07296632,0.015004 91,0.03003041,0.09607027,-0.00319532,-0.00385896,-0.00117562,0.0001097 6,-0.00144755,-0.00094144,0.00043294,-0.00026856,-0.00003844,0.0000493 5,-0.12142926,-0.06762106,-0.01302782,0.01237455,-0.12714911,0.0074572 1,-0.00002714,-0.00017992,-0.00005589,-0.01621254,0.63243046,0.0002851 2,-0.00003242,0.00004849,-0.01187894,0.01424624,-0.00617660,-0.0177649 9,-0.02066368,0.00356380,-0.00050461,0.00031075,0.00508764,-0.00108279 ,0.00028792,0.00536656,0.00001932,0.00005950,0.00000251,0.02134018,0.0 0453669,0.00929470,-0.03768870,0.02868513,-0.07272196,-0.00010777,0.00 016810,-0.00009398,0.07878253,-0.04688942,0.15877566,-0.00068345,0.002 16143,-0.00090139,-0.08743340,0.02561135,-0.01756360,-0.02281934,-0.03 873424,0.00078466,-0.00048205,0.00071805,-0.00051754,-0.00139155,-0.01 143314,-0.00019062,0.00020059,-0.00004370,0.00010239,-0.24120560,-0.17 899829,-0.01204312,0.02874365,0.04039476,-0.00014257,0.00005182,-0.000 18790,0.00014498,-0.09898221,0.09349201,-0.01374565,0.61360999,0.00332 568,0.00032768,0.00072018,-0.08061118,0.09391417,-0.02071795,-0.040628 65,-0.10085537,0.00155584,0.00162253,0.00086182,0.00036483,-0.02549755 ,-0.03279524,-0.00068998,0.00033400,0.00013690,-0.00006287,-0.04921572 ,-0.18368445,0.00312854,0.14770079,-0.01910684,0.02625965,-0.00003769, -0.00000782,-0.00000924,-0.03846071,-0.30854368,0.01567773,0.02567483, 0.64423260,-0.00102138,0.00084215,0.00459579,-0.00765043,-0.00391100,0 .00448672,0.00054102,0.00263436,-0.00327942,-0.00030750,0.00004689,0.0 0001802,0.00110612,0.00163818,0.00589627,0.00026205,0.00055374,-0.0000 2631,-0.02396791,-0.01797673,-0.06637060,-0.00982166,0.00869674,0.0040 9633,0.00001723,-0.00003089,0.00002077,-0.00181920,0.03677699,-0.06903 610,0.07325713,-0.04106286,0.15582627,0.00031932,-0.00041207,0.0001679 7,-0.00196406,-0.00120941,-0.00112136,-0.00147322,-0.02602317,0.001305 80,-0.00121636,-0.00027254,-0.00008350,-0.00002195,0.00004146,0.000125 90,-0.00004798,-0.00000894,0.00001154,0.00012772,-0.00012121,0.0000278 7,-0.03687692,0.02256117,-0.00134198,-0.00097176,-0.00005338,0.0000177 5,-0.01254396,0.03018344,-0.00571655,-0.00267312,0.00070264,-0.0013743 7,0.05813480,-0.00021181,-0.00020761,-0.00004988,-0.00151948,-0.001189 33,0.00040872,-0.01253555,-0.03086651,0.00107618,0.00013354,-0.0010386 4,0.00015462,0.00004521,-0.00024464,-0.00004917,-0.00001967,-0.0000458 8,-0.00003391,-0.00025160,0.00064717,-0.00011858,0.02266755,-0.2141594 3,0.01980128,-0.00034732,0.00052463,-0.00008773,0.01651148,-0.02044225 ,0.00504956,0.00104856,0.00017046,0.00068229,-0.02608999,0.26619504,0. 00012413,-0.00009188,-0.00038592,-0.00105708,0.00035969,0.00492627,-0. 00003635,-0.00083054,0.00600699,0.00007043,-0.00013599,-0.00193801,0.0 0012236,-0.00004574,-0.00080411,-0.00003320,-0.00004155,0.00004523,0.0 0008938,-0.00003994,0.00008909,-0.00128654,0.01978675,-0.04346075,0.00 000533,-0.00008032,0.00040332,-0.00449148,0.00727170,0.00422387,-0.001 40614,0.00053053,0.00527859,0.00792666,-0.02677278,0.02697274,-0.00037 875,0.00016235,0.00014776,0.00043297,-0.00006268,-0.00004956,-0.002272 62,0.00161511,-0.00138535,-0.00020906,-0.00038704,0.00008878,0.0001310 7,-0.00005107,0.00008293,0.00005154,-0.00005250,-0.00005832,-0.0000091 0,0.00048670,-0.00085515,-0.03961411,-0.01161257,-0.00619112,-0.000008 81,0.00001403,-0.00001767,-0.14780928,-0.08952714,-0.00870920,0.001901 78,-0.00745967,0.00003287,-0.00053629,0.00044293,0.00008483,0.18741314 ,-0.00025050,0.00012581,-0.00006381,0.00026900,0.00015549,-0.00002600, 0.00061989,-0.00040332,0.00071209,0.00058742,0.00004740,-0.00002805,-0 .00036279,-0.00032209,-0.00006345,0.00003019,-0.00006210,-0.00004049,0 .00067181,-0.00296310,0.00084584,0.00288960,0.00661209,0.00032943,-0.0 0003919,0.00009377,-0.00000068,-0.08939815,-0.10487731,-0.00854491,-0. 02194038,-0.03514268,0.00018655,0.00074149,0.00070358,-0.00006508,0.10 605702,0.13678346,0.00007234,-0.00006949,-0.00084574,0.00001432,-0.000 04863,0.00023069,-0.00137529,0.00086299,0.00544970,0.00007140,-0.00008 129,-0.00050711,0.00011510,-0.00000822,-0.00035606,-0.00005695,-0.0001 0728,0.00001235,-0.00089381,0.00080972,0.00497889,-0.00745563,-0.00195 349,0.00455912,0.00001412,-0.00001332,0.00004179,-0.00876311,-0.008577 99,-0.04272588,0.00136957,0.00250562,0.00574968,0.00005941,-0.00011690 ,-0.00130970,0.01650338,0.00667566,0.02569949,-0.00039529,0.00016241,- 0.00001112,-0.00126697,-0.00218983,-0.00080784,0.00001664,0.00034053,- 0.00027456,0.00057442,-0.00017641,0.00033323,-0.00016028,-0.00063320,0 .00023832,0.00000251,-0.00003695,-0.00004366,-0.03869282,-0.00189318,- 0.00686843,0.00037483,0.00011893,-0.00073761,-0.00004897,0.00008924,-0 .00005645,-0.00789667,0.01464597,-0.00347914,-0.18843830,0.06260884,-0 .02893912,-0.00001011,0.00014749,0.00002619,0.00082694,0.00008042,0.00 030606,0.23540131,-0.00010299,0.00018559,-0.00004999,-0.00150220,-0.00 120405,0.00030908,0.00000129,0.00000008,0.00011394,-0.00020010,0.00010 467,-0.00016565,-0.00094078,0.00027479,-0.00029243,-0.00000305,0.00003 482,0.00005570,-0.01611896,0.00518767,-0.00253299,-0.00011986,-0.00311 048,0.00072291,0.00001327,-0.00004031,0.00002340,0.02887440,-0.0244269 1,0.00728329,0.06255444,-0.05948832,0.01154047,0.00045379,-0.00016393, 0.00006115,0.00037720,-0.00068283,0.00001914,-0.07314913,0.08334591,-0 .00002407,-0.00003161,-0.00026404,-0.00094840,0.00025218,0.00532810,-0 .00006142,0.00013092,0.00022974,0.00031354,-0.00013483,-0.00083106,0.0 0026761,-0.00024139,-0.00125222,-0.00004056,-0.00003560,0.00001977,-0. 00554363,-0.00028326,0.00445426,-0.00074213,0.00075706,0.00495006,0.00 002267,-0.00000863,0.00001374,-0.00473764,0.00502277,0.00435336,-0.028 95905,0.01154794,-0.04708742,0.00001222,0.00000474,-0.00029866,0.00028 050,-0.00002890,-0.00109642,0.04024580,-0.01699106,0.03140406,-0.01529 386,0.02254965,0.00681486,-0.00152371,0.00083546,0.00108277,-0.0378864 9,-0.00371570,0.00654438,-0.05571719,-0.02691209,0.04274310,0.00006209 ,0.00062088,-0.00006514,-0.00194352,0.00230299,0.00006753,-0.00038626, -0.00029303,-0.00008101,0.00069445,0.00117266,0.00058451,0.00007391,-0 .01357801,0.00296157,0.00004177,0.00013851,-0.00019850,0.00122221,-0.0 0021726,0.00026109,0.00000983,-0.00078715,0.00011949,-0.00046680,-0.00 044388,-0.00006473,-0.00075604,0.00033260,-0.00016306,0.49669817,0.033 28905,-0.01886495,-0.00106044,0.00175724,0.00127306,0.00044343,-0.0086 2522,0.00798304,-0.00351484,-0.01721345,-0.05299438,0.03141464,0.00038 875,0.00015257,0.00004302,-0.00175026,0.00020867,-0.00148769,-0.000928 77,-0.00139289,0.00010368,0.00302467,-0.00134605,0.00074286,-0.0167659 3,-0.02113368,0.01030805,-0.00068314,0.00041074,-0.00006063,-0.0000549 6,-0.00095240,0.00007613,-0.00055317,0.00021309,0.00006746,0.00029368, 0.00010825,0.00005435,-0.00017218,-0.00001473,-0.00004670,-0.08311213, 0.24889735,0.01343874,-0.00184345,-0.00725552,-0.00059171,-0.00067926, 0.00061915,0.00555347,0.00083468,0.00169748,0.03254036,0.02711778,-0.0 8950295,-0.00002086,-0.00005922,0.00022375,0.00073210,-0.00066177,0.00 021500,0.00028454,0.00023867,-0.00021981,-0.00008133,0.00065927,-0.000 43543,0.00161744,0.00453447,0.00360426,-0.00070190,0.00000473,-0.00020 079,-0.00008749,-0.00056843,-0.00012816,-0.00007906,-0.00001215,0.0003 0999,0.00002123,0.00011000,0.00009771,-0.00005147,-0.00000635,0.000101 76,0.03932189,-0.01249410,0.25767774,-0.21712804,0.06921029,-0.0410972 9,-0.04726688,-0.00002693,-0.00491458,-0.00369864,0.00360599,-0.001507 42,0.00747911,-0.00842198,-0.00571933,0.00040199,-0.00039830,0.0001260 0,-0.02121117,0.02008795,0.01091607,-0.00221708,-0.00372146,-0.0000614 4,0.00140890,-0.00063427,0.00010272,-0.00119433,-0.00114709,0.00057253 ,-0.00065113,0.00016452,-0.00011281,-0.00123517,-0.00025746,-0.0003029 8,-0.00023109,0.00035125,-0.00001251,0.00035743,0.00024644,0.00007069, 0.00008505,-0.00029623,0.00006350,-0.01384753,0.00176451,0.00551038,0. 33736035,0.06448804,-0.07508766,0.00776882,-0.01087459,0.00799172,-0.0 0246679,0.00422917,-0.00240349,0.00198067,-0.01237003,-0.02694706,-0.0 0090885,-0.00042952,-0.00029859,-0.00003592,0.02891282,-0.01683521,-0. 00599370,-0.00107391,-0.00015940,-0.00014455,-0.00186257,0.00041942,-0 .00037254,-0.00167651,0.00004117,0.00185108,0.00068011,-0.00004099,0.0 0009585,-0.00050211,0.00092473,-0.00017259,0.00027102,-0.00000332,0.00 004543,-0.00017577,-0.00008791,-0.00002932,0.00015160,-0.00006140,0.00 003799,0.00345104,-0.11568050,-0.07348320,-0.11646720,0.24928043,-0.04 389577,0.00572209,-0.03864273,-0.00553075,0.00001666,0.00225973,0.0018 5407,-0.00130379,0.00103221,-0.00540779,0.00437176,0.01146605,-0.00004 201,-0.00000735,-0.00011704,0.01896896,-0.01392758,0.00141742,-0.00044 076,-0.00030105,0.00029194,-0.00097224,0.00008408,-0.00031926,0.000994 95,0.00121557,-0.00064017,0.00045935,-0.00028833,0.00006850,-0.0000500 8,0.00059769,0.00000308,0.00012229,0.00002501,-0.00006069,-0.00006985, -0.00003171,-0.00001727,0.00005704,-0.00002469,-0.00003301,0.00926439, -0.07370787,-0.06628534,0.04616687,0.05965015,0.08681809,0.00573981,0. 00292283,0.00452415,-0.00037412,0.00022231,-0.00054166,0.00136498,-0.0 0351511,0.00313244,-0.03160955,-0.00288028,-0.00018291,0.00006695,-0.0 0026451,0.00009959,-0.00161724,0.00009220,-0.00081677,0.00011792,-0.00 006144,-0.00005336,-0.00146492,-0.00003182,-0.00046899,-0.00065242,0.0 0218051,0.00103609,-0.00019498,-0.00017546,-0.00020323,-0.00062790,0.0 0010026,-0.00016460,0.00008271,0.00047044,0.00009882,0.00020625,0.0002 5218,0.00005765,0.00038802,-0.00017099,0.00012543,-0.37030849,0.096904 16,-0.11354365,-0.01853311,0.01675990,0.00005372,0.41749523,-0.0023968 9,-0.00329738,-0.00291798,-0.00026076,-0.00022165,0.00013341,-0.002373 04,-0.00021761,0.00057362,-0.00767831,0.00554036,-0.00457947,-0.000070 10,0.00001204,-0.00002689,0.00110436,-0.00038289,0.00051745,0.00012412 ,0.00016499,-0.00006471,0.00000909,0.00044266,0.00013738,0.00114111,-0 .00104816,-0.00000790,0.00000045,0.00005188,-0.00003111,0.00014983,0.0 0000079,0.00004200,0.00007332,-0.00021779,-0.00000097,-0.00009073,-0.0 0008035,-0.00002871,-0.00008818,0.00004265,-0.00001596,0.10255846,-0.0 4560616,0.03706663,0.01919736,-0.00943486,0.00348180,-0.11318016,0.054 66819,0.00149485,-0.00158832,0.00135566,-0.00007309,0.00013065,-0.0001 8217,0.00325967,0.00043915,-0.00063635,0.00837435,-0.00373746,0.014884 47,0.00002229,-0.00008769,-0.00005178,-0.00014690,-0.00014392,-0.00026 378,-0.00013653,-0.00005640,0.00010937,-0.00014216,-0.00045053,0.00001 294,-0.00064756,0.00085192,-0.00063608,0.00009435,-0.00004477,0.000085 03,-0.00018107,0.00013139,0.00000337,-0.00000482,0.00014563,-0.0001252 2,0.00009510,0.00006192,-0.00001746,0.00013092,-0.00005799,-0.00001292 ,-0.12287647,0.03622481,-0.07942536,0.00371849,0.00360624,0.00994797,0 .10919347,-0.03417541,0.05578714,-0.02901736,-0.00696137,0.01082931,-0 .00539221,-0.01871319,0.01394699,-0.00132104,-0.00028029,-0.00010178,0 .00037140,0.00032612,0.00020802,-0.00066114,-0.00001436,0.00013677,0.0 0405308,-0.00062798,0.00263752,-0.00190940,-0.00108186,0.00020280,-0.0 0009930,-0.00039978,-0.00050853,0.00002105,0.00000536,-0.00005528,0.00 012657,-0.00027780,0.00005072,0.00024740,0.00036280,-0.00013979,-0.000 06362,-0.00001737,0.00000968,0.00001919,0.00002895,0.00004562,0.000006 42,-0.00000045,0.00002668,-0.00060042,-0.00129792,-0.00408674,-0.01969 701,0.02566421,-0.02059865,-0.00017304,0.00037044,0.00050454,0.0541747 3,-0.00344255,-0.08558688,0.07674518,-0.01571992,-0.02187446,0.0179388 6,-0.00131629,-0.00003530,-0.00004010,-0.00003099,0.00028435,-0.000180 24,-0.00011780,0.00026088,0.00017208,0.00061654,0.00664009,-0.00664929 ,-0.00034317,-0.00048780,0.00036782,-0.00004785,-0.00045023,-0.0005864 4,-0.00001338,-0.00004787,0.00004222,0.00023765,-0.00001810,0.00003728 ,0.00009578,0.00002809,-0.00054834,-0.00005057,-0.00002574,0.00003349, -0.00007380,-0.00003629,0.00009516,-0.00002578,0.00002737,0.00002543,0 .00193812,-0.00152959,0.00182896,0.01572131,-0.01238991,0.01623831,-0. 00039336,-0.00006673,-0.00048016,0.00291644,0.11535909,0.00839479,0.08 034327,-0.15005287,0.00606178,0.00808934,-0.00037450,-0.00062373,-0.00 008044,-0.00024848,0.00024638,-0.00018911,-0.00005117,0.00024155,-0.00 003944,0.00016868,0.00269331,0.00618683,-0.02354498,0.00018356,-0.0001 6314,0.00006873,0.00008191,-0.00017471,-0.00005669,-0.00000540,0.00000 988,0.00000896,-0.00005033,-0.00006374,-0.00000742,-0.00006942,0.00009 730,-0.00003808,-0.00003623,0.00002529,0.00001218,0.00004326,0.0000332 3,0.00001395,0.00002150,-0.00004526,0.00003403,-0.00063444,0.00083006, 0.00103881,-0.01388688,0.01052507,-0.00604441,0.00049391,-0.00029462,- 0.00013447,-0.00315475,-0.10508983,0.17922000,0.00059776,-0.00007386,- 0.00040546,-0.00050845,0.00017837,-0.00028299,-0.01699612,0.00502038,- 0.02767960,-0.03895013,-0.00189656,-0.03533965,0.00001006,0.00005226,- 0.00005965,-0.00000806,0.00001388,-0.00001103,-0.00016963,-0.00003575, 0.00076621,-0.00111280,0.00035120,0.00016143,0.00426208,-0.00065267,-0 .00157594,-0.00017101,0.00004941,0.00071525,-0.00000389,-0.00004321,0. 00003044,-0.00004412,-0.00003864,-0.00035371,-0.00003538,-0.00003916,- 0.00009025,-0.00001063,-0.00000244,-0.00013783,-0.00007273,-0.00626893 ,0.02022323,-0.00018222,0.00082790,-0.00093078,0.00009339,0.00140903,- 0.00267928,-0.00008565,0.00004964,-0.00000071,0.05338785,0.00041814,-0 .00041124,-0.00001593,0.00056599,-0.00077448,0.00015041,0.00652151,0.0 0351586,0.00940529,-0.00071447,-0.03185497,-0.01202228,-0.00001161,-0. 00000797,0.00005109,0.00001636,-0.00014440,0.00008958,-0.00015038,-0.0 0003745,-0.00026259,0.00032117,-0.00032344,0.00019791,-0.00289871,-0.0 0659327,-0.02050359,0.00006172,-0.00003870,-0.00021504,-0.00000365,-0. 00001699,-0.00001484,-0.00023364,0.00015125,-0.00005135,0.00004399,0.0 0002856,0.00001203,0.00001934,-0.00001031,0.00003899,-0.00684630,0.000 27476,0.01741146,0.00102228,0.00077024,-0.00181081,0.00077089,-0.00035 246,-0.00076806,-0.00000204,-0.00005046,0.00000051,0.00109874,0.035875 89,-0.00054828,-0.00001659,-0.00016962,0.00044498,-0.00008475,0.000076 07,-0.01861861,0.00504835,-0.01232904,-0.03830458,-0.01328975,-0.20145 776,0.00001318,0.00005381,0.00003191,0.00001479,0.00001506,0.00024917, -0.00018297,-0.00009603,0.00005630,0.00032698,0.00012969,-0.00035784,- 0.00270498,-0.01034473,-0.01097764,-0.00002652,0.00008909,0.00009292,0 .00019961,-0.00000378,-0.00000593,-0.00001948,-0.00013231,0.00011436,- 0.00004405,-0.00006173,0.00004060,-0.00008967,0.00003729,-0.00001283,0 .01431012,0.01206113,-0.02213296,0.00036801,-0.00195243,-0.00114447,-0 .00283540,0.00019076,-0.00069859,0.00004704,0.00004999,-0.00001202,0.0 4764976,0.00830695,0.24863768||-0.00001200,-0.00001676,0.00001278,0.00 000509,0.00001432,-0.00000131,-0.00001440,-0.00001228,-0.00000314,-0.0 0000256,-0.00002383,0.00001408,-0.00000198,-0.00000071,-0.00000153,0.0 0000238,0.00000368,-0.00000732,0.00001576,0.00000593,0.00000856,0.0000 2323,0.00000150,0.00000742,-0.00000148,0.00000917,-0.00000628,-0.00001 360,0.00000829,-0.00000157,-0.00000666,-0.00001091,-0.00000292,-0.0000 0167,-0.00000116,-0.00000191,0.00000220,-0.00000358,-0.00000118,0.0000 0030,0.00000424,-0.00000042,0.00000524,-0.00000136,-0.00001069,0.00000 204,0.00000374,0.00000078,0.00000162,0.00000204,0.00000337,-0.00000081 ,0.00000936,-0.00000562,-0.00000272,0.00000835,-0.00000310|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 12:49:45 2017.