Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5396. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELPM6.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full ----------------------------------------------------------------- 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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69023 -0.71641 0.17894 C 0.69869 0.70911 -0.00007 C 1.90391 1.40909 -0.00017 C 3.11175 0.69802 -0.00033 C 3.11175 -0.69802 -0.00039 C 1.90391 -1.40909 -0.00028 C -0.64792 -1.34953 0.00001 C -0.65832 1.34062 -0.21882 H 1.90856 2.49731 -0.00013 H 4.05586 1.2417 -0.00042 H 4.05586 -1.2417 -0.00051 H 1.90856 -2.49731 -0.00032 H -0.69482 -1.94497 -0.93497 H -0.87555 1.93716 -1.12871 S -1.80759 0. 0.00022 O -2.42163 0.10381 1.30566 O -2.65713 -0.09817 -1.16626 H -0.8598 -2.08701 0.80136 H -0.71016 2.07906 0.6076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4367 estimate D2E/DX2 ! ! R2 R(1,6) 1.4089 estimate D2E/DX2 ! ! R3 R(1,7) 1.4911 estimate D2E/DX2 ! ! R4 R(2,3) 1.3937 estimate D2E/DX2 ! ! R5 R(2,8) 1.5127 estimate D2E/DX2 ! ! R6 R(3,4) 1.4016 estimate D2E/DX2 ! ! R7 R(3,9) 1.0882 estimate D2E/DX2 ! ! R8 R(4,5) 1.396 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4016 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0882 estimate D2E/DX2 ! ! R13 R(7,13) 1.1095 estimate D2E/DX2 ! ! R14 R(7,15) 1.7793 estimate D2E/DX2 ! ! R15 R(7,18) 1.1095 estimate D2E/DX2 ! ! R16 R(8,14) 1.1095 estimate D2E/DX2 ! ! R17 R(8,15) 1.7793 estimate D2E/DX2 ! ! R18 R(8,19) 1.1095 estimate D2E/DX2 ! ! R19 R(15,16) 1.4464 estimate D2E/DX2 ! ! R20 R(15,17) 1.4464 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.8325 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.3058 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.3023 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2257 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.2746 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.477 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3668 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.3922 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2411 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4858 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5778 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9364 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4858 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9364 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5778 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5342 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.6915 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2411 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5265 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.2383 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.5265 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.3086 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.1147 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.3087 estimate D2E/DX2 ! ! A25 A(2,8,14) 121.2459 estimate D2E/DX2 ! ! A26 A(2,8,15) 104.305 estimate D2E/DX2 ! ! A27 A(2,8,19) 102.2432 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.3087 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.1147 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.3088 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.6541 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3436 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3435 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3436 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3435 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.9083 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -16.3871 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 161.955 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -173.2718 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 5.0703 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 16.2695 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -172.0832 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 170.9236 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -17.4291 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 109.0507 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -12.9804 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -135.0116 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -46.4061 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -168.4372 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 69.5315 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 8.2931 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -171.7069 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -169.8882 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 10.1117 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -122.2928 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 5.5077 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 122.6495 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 55.9695 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.23 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -59.0882 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0001 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -180.0 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -8.3993 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -180.0 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 171.6007 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 14.3 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -99.8121 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 128.412 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -107.2231 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 138.6648 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 6.8889 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 135.8232 estimate D2E/DX2 ! ! D44 D(18,7,15,16) 21.7111 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -110.0648 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -11.5758 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 102.5363 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -125.6878 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 121.5217 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -124.3661 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 7.4098 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -121.5245 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -7.4124 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 124.3635 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690227 -0.716411 0.178938 2 6 0 0.698689 0.709111 -0.000065 3 6 0 1.903911 1.409087 -0.000171 4 6 0 3.111753 0.698016 -0.000333 5 6 0 3.111753 -0.698016 -0.000387 6 6 0 1.903911 -1.409087 -0.000280 7 6 0 -0.647919 -1.349526 0.000008 8 6 0 -0.658322 1.340621 -0.218818 9 1 0 1.908560 2.497314 -0.000129 10 1 0 4.055860 1.241700 -0.000417 11 1 0 4.055860 -1.241700 -0.000513 12 1 0 1.908560 -2.497314 -0.000322 13 1 0 -0.694822 -1.944972 -0.934970 14 1 0 -0.875546 1.937155 -1.128708 15 16 0 -1.807586 0.000000 0.000217 16 8 0 -2.421630 0.103815 1.305661 17 8 0 -2.657127 -0.098170 -1.166255 18 1 0 -0.859795 -2.087007 0.801363 19 1 0 -0.710159 2.079061 0.607597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436741 0.000000 3 C 2.454150 1.393745 0.000000 4 C 2.810077 2.413090 1.401608 0.000000 5 C 2.428227 2.793364 2.428737 1.396032 0.000000 6 C 1.408882 2.437073 2.818174 2.428737 1.401608 7 C 1.491135 2.459947 3.757896 4.281070 3.815704 8 C 2.491620 1.512658 2.572456 3.830684 4.291528 9 H 3.441573 2.159041 1.088237 2.164520 3.414353 10 H 3.897929 3.399154 2.158449 1.089463 2.157275 11 H 3.411102 3.882816 3.414316 2.157275 1.089463 12 H 2.165199 3.427090 3.906404 3.414353 2.164520 13 H 2.160675 3.140076 4.344764 4.727467 4.113193 14 H 3.347087 2.293500 3.045954 4.325188 4.910783 15 S 2.604660 2.604660 3.969979 4.968614 4.968614 16 O 3.409682 3.436233 4.703110 5.716382 5.741692 17 O 3.660128 3.643240 4.943141 5.939130 5.915998 18 H 2.160674 3.299914 4.528046 4.916530 4.283141 19 H 3.155866 2.056908 2.766154 4.109000 4.763278 6 7 8 9 10 6 C 0.000000 7 C 2.552525 0.000000 8 C 3.764796 2.699052 0.000000 9 H 3.906404 4.618849 2.823942 0.000000 10 H 3.414316 5.370288 4.720275 2.487461 0.000000 11 H 2.158449 4.705015 5.379549 4.311742 2.483400 12 H 1.088237 2.802321 4.622377 4.994628 4.311742 13 H 2.813225 1.109477 3.362934 5.233109 5.796314 14 H 4.494004 3.482540 1.109477 3.055931 5.106414 15 S 3.969979 1.779339 1.779339 4.477312 5.993481 16 O 4.764941 2.638746 2.638746 5.117077 6.705110 17 O 4.886826 2.638745 2.638745 5.379766 6.943963 18 H 2.956396 1.109477 3.581897 5.414996 5.990560 19 H 4.401142 3.482563 1.109478 2.720654 4.877068 11 12 13 14 15 11 H 0.000000 12 H 2.487461 0.000000 13 H 4.892523 2.820682 0.000000 14 H 5.974672 5.356213 3.891158 0.000000 15 S 5.993481 4.477312 2.428114 2.428114 0.000000 16 O 6.743470 5.217472 3.492824 3.417260 1.446379 17 O 6.908749 5.287796 2.704591 2.705178 1.446380 18 H 5.051853 2.911158 1.749926 4.463104 2.428114 19 H 5.840564 5.307585 4.309593 1.749927 2.428117 16 17 18 19 16 O 0.000000 17 O 2.491310 0.000000 18 H 2.737397 3.325266 0.000000 19 H 2.705185 3.417246 4.173255 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 -0.691940 0.719163 0.157990 2 6 0 -0.699565 -0.709846 0.009326 3 6 0 -1.904772 -1.409787 0.018495 4 6 0 -3.112601 -0.699003 -0.002431 5 6 0 -3.112604 0.696712 -0.032193 6 6 0 -1.904777 1.407746 -0.041586 7 6 0 0.647024 1.348463 -0.028131 8 6 0 0.658453 -1.345730 -0.189608 9 1 0 -1.909419 -2.497767 0.041674 10 1 0 -4.056697 -1.242661 0.004653 11 1 0 -4.056701 1.240174 -0.048291 12 1 0 -1.909428 2.495725 -0.064807 13 1 0 0.698287 1.923883 -0.975339 14 1 0 0.879920 -1.961470 -1.085575 15 16 0 1.806680 -0.000635 0.006204 16 8 0 2.414629 -0.076584 1.316411 17 8 0 2.661652 0.072776 -1.158118 18 1 0 0.855159 2.102851 0.758328 19 1 0 0.706437 -2.066411 0.652566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5211770 0.6755780 0.5999989 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 340.7177976252 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) = -0.887229692942E-01 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 0.9974 ********************************************************************** 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 -- -1.17672 -1.11539 -1.04492 -1.02869 -0.99481 Alpha occ. eigenvalues -- -0.91392 -0.89126 -0.79001 -0.75950 -0.72198 Alpha occ. eigenvalues -- -0.64515 -0.59879 -0.59745 -0.59023 -0.55587 Alpha occ. eigenvalues -- -0.55005 -0.53818 -0.53020 -0.52546 -0.51944 Alpha occ. eigenvalues -- -0.47833 -0.47658 -0.45874 -0.43279 -0.42794 Alpha occ. eigenvalues -- -0.42093 -0.40659 -0.37165 -0.35885 Alpha virt. eigenvalues -- -0.01151 -0.00814 0.02441 0.07359 0.09495 Alpha virt. eigenvalues -- 0.10733 0.12121 0.13401 0.13845 0.14244 Alpha virt. eigenvalues -- 0.15757 0.16155 0.16334 0.17022 0.17118 Alpha virt. eigenvalues -- 0.17760 0.18735 0.19772 0.20355 0.20652 Alpha virt. eigenvalues -- 0.20901 0.21096 0.21408 0.32259 0.32772 Alpha virt. eigenvalues -- 0.32995 0.34570 0.36239 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17672 -1.11539 -1.04492 -1.02869 -0.99481 1 1 C 1S 0.18404 0.36527 -0.02826 -0.25457 0.27011 2 1PX 0.06213 -0.09568 -0.03346 -0.16632 -0.03441 3 1PY -0.03647 -0.06557 0.01032 0.03225 0.19803 4 1PZ -0.01708 -0.03281 -0.01015 0.02419 -0.02371 5 2 C 1S 0.18248 0.37000 -0.03414 -0.21815 -0.30103 6 1PX 0.06067 -0.10085 -0.03262 -0.16861 0.02350 7 1PY 0.03804 0.06481 -0.00364 -0.05795 0.19909 8 1PZ -0.00066 0.00449 -0.01138 0.00567 0.00818 9 3 C 1S 0.05960 0.34182 0.02557 0.14507 -0.38274 10 1PX 0.02982 0.01200 -0.02430 -0.14517 -0.06438 11 1PY 0.02630 0.13144 0.01058 0.04548 -0.00444 12 1PZ -0.00029 -0.00137 -0.00264 -0.00024 0.00137 13 4 C 1S 0.03121 0.32885 0.06153 0.35447 -0.13509 14 1PX 0.01990 0.11244 0.00659 0.02697 -0.07975 15 1PY 0.00717 0.06167 0.01381 0.06769 0.12227 16 1PZ 0.00005 0.00017 -0.00070 -0.00098 -0.00201 17 5 C 1S 0.03134 0.32633 0.06423 0.33856 0.18378 18 1PX 0.02006 0.11130 0.00835 0.01875 0.07863 19 1PY -0.00702 -0.06309 -0.01176 -0.07916 0.11091 20 1PZ 0.00034 0.00376 -0.00006 0.00224 0.00015 21 6 C 1S 0.06068 0.33687 0.03489 0.10305 0.39063 22 1PX 0.03035 0.01111 -0.02139 -0.15369 0.03957 23 1PY -0.02595 -0.12869 -0.01054 -0.04428 -0.00753 24 1PZ 0.00201 0.01269 -0.00178 0.00023 0.01328 25 7 C 1S 0.24665 0.09437 -0.02974 -0.30458 0.28577 26 1PX 0.04097 -0.09591 0.01385 0.07832 -0.07168 27 1PY -0.10422 -0.02423 0.01202 0.06297 0.02520 28 1PZ 0.00458 0.00183 -0.04969 0.00372 0.00615 29 8 C 1S 0.24122 0.08735 -0.03948 -0.26115 -0.31617 30 1PX 0.04237 -0.09278 0.01648 0.06681 0.07601 31 1PY 0.10240 0.02206 -0.00524 -0.06344 0.01922 32 1PZ 0.02223 0.01109 -0.05194 -0.01070 -0.02015 33 9 H 1S 0.01797 0.09850 0.00643 0.04316 -0.17331 34 10 H 1S 0.00604 0.09364 0.02204 0.13377 -0.05792 35 11 H 1S 0.00608 0.09269 0.02306 0.12717 0.07778 36 12 H 1S 0.01858 0.09753 0.01086 0.02460 0.17558 37 13 H 1S 0.08607 0.03601 0.01305 -0.11788 0.13113 38 14 H 1S 0.07964 0.02359 0.00783 -0.08866 -0.13229 39 15 S 1S 0.62601 -0.15627 0.01177 0.04622 -0.00077 40 1PX 0.05738 -0.12681 0.07877 0.24690 0.01263 41 1PY 0.00030 0.00038 0.02897 -0.01254 0.11973 42 1PZ 0.01224 0.00140 -0.44365 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0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.773045 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.769901 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.556279 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.923333 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.774404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.773627 Mulliken charges: 1 1 C 0.035915 2 C 0.053578 3 C -0.181606 4 C -0.125384 5 C -0.148578 6 C -0.157504 7 C -0.795063 8 C -0.802333 9 H 0.158745 10 H 0.150459 11 H 0.152338 12 H 0.155317 13 H 0.226955 14 H 0.230099 15 S 2.443721 16 O -0.923333 17 O -0.925294 18 H 0.225596 19 H 0.226373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035915 2 C 0.053578 3 C -0.022862 4 C 0.025076 5 C 0.003760 6 C -0.002187 7 C -0.342512 8 C -0.345861 15 S 2.443721 16 O -0.923333 17 O -0.925294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5890 Y= -0.0118 Z= -0.4747 Tot= 5.6091 N-N= 3.407177976252D+02 E-N=-6.093552282434D+02 KE=-3.441693122800D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176720 -1.002367 2 O -1.115392 -1.082184 3 O -1.044921 -0.850725 4 O -1.028687 -0.980372 5 O -0.994809 -1.000045 6 O -0.913924 -0.917142 7 O -0.891263 -0.860185 8 O -0.790008 -0.776159 9 O -0.759503 -0.731546 10 O -0.721982 -0.651324 11 O -0.645153 -0.624480 12 O -0.598789 -0.583043 13 O -0.597453 -0.532293 14 O -0.590230 -0.537812 15 O -0.555872 -0.493639 16 O -0.550049 -0.539839 17 O -0.538179 -0.476071 18 O -0.530200 -0.488097 19 O -0.525455 -0.434583 20 O -0.519436 -0.400304 21 O -0.478335 -0.456051 22 O -0.476582 -0.443118 23 O -0.458742 -0.434867 24 O -0.432785 -0.302748 25 O -0.427940 -0.264176 26 O -0.420932 -0.258003 27 O -0.406593 -0.304903 28 O -0.371650 -0.393927 29 O -0.358854 -0.388461 30 V -0.011507 -0.290769 31 V -0.008145 -0.286232 32 V 0.024406 -0.191590 33 V 0.073594 -0.245729 34 V 0.094954 -0.198580 35 V 0.107333 -0.160462 36 V 0.121209 -0.170847 37 V 0.134014 -0.128548 38 V 0.138452 -0.115261 39 V 0.142442 -0.216614 40 V 0.157572 -0.199054 41 V 0.161548 -0.190662 42 V 0.163338 -0.170765 43 V 0.170220 -0.263677 44 V 0.171177 -0.200046 45 V 0.177604 -0.212607 46 V 0.187354 -0.247311 47 V 0.197724 -0.257428 48 V 0.203553 -0.267652 49 V 0.206517 -0.258478 50 V 0.209007 -0.235240 51 V 0.210960 -0.229989 52 V 0.214076 -0.201849 53 V 0.322591 -0.117591 54 V 0.327717 -0.116739 55 V 0.329951 -0.111787 56 V 0.345699 -0.076374 57 V 0.362388 -0.039439 Total kinetic energy from orbitals=-3.441693122800D+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 0.011468908 0.009323896 -0.043518127 2 6 -0.008012162 -0.008166648 -0.007073067 3 6 -0.003276585 -0.000743769 0.000043701 4 6 0.000339704 -0.000689648 0.003381481 5 6 -0.000774691 0.000430905 -0.001807113 6 6 -0.010072351 0.004550130 0.024291823 7 6 -0.000261404 -0.000305861 0.011049074 8 6 0.009915303 -0.005256896 0.022642375 9 1 0.000043329 0.000069030 -0.002654205 10 1 0.000024027 0.000114661 -0.000192207 11 1 -0.000055141 -0.000067212 -0.002084678 12 1 -0.000055342 0.000112098 -0.001979326 13 1 0.000193129 0.000045619 -0.000041231 14 1 0.010603491 -0.006120982 0.000669312 15 16 0.000242816 0.000123602 -0.003095781 16 8 -0.000195231 0.000212101 -0.000071364 17 8 -0.000110929 -0.000181735 -0.000223882 18 1 -0.000492892 -0.000263258 0.000093962 19 1 -0.009523979 0.006813968 0.000569254 ------------------------------------------------------------------- Cartesian Forces: Max 0.043518127 RMS 0.008488489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013098364 RMS 0.003475193 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00687 0.01108 0.01367 0.01688 0.02043 Eigenvalues --- 0.02089 0.02097 0.02109 0.02114 0.02132 Eigenvalues --- 0.03121 0.04586 0.05835 0.06043 0.06429 Eigenvalues --- 0.07917 0.08500 0.08597 0.09203 0.09347 Eigenvalues --- 0.10630 0.13497 0.15824 0.16000 0.16000 Eigenvalues --- 0.16000 0.21887 0.22039 0.22423 0.23255 Eigenvalues --- 0.23428 0.27170 0.27396 0.30361 0.32498 Eigenvalues --- 0.32655 0.32655 0.32655 0.32655 0.34875 Eigenvalues --- 0.34875 0.35017 0.35017 0.36586 0.41055 Eigenvalues --- 0.43421 0.44779 0.45739 0.46342 0.97574 Eigenvalues --- 0.97575 RFO step: Lambda=-1.50935277D-02 EMin= 6.87198152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03779346 RMS(Int)= 0.00212798 Iteration 2 RMS(Cart)= 0.00239254 RMS(Int)= 0.00144545 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00144545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71505 -0.01143 0.00000 -0.03415 -0.03252 2.68252 R2 2.66240 -0.01310 0.00000 -0.03078 -0.03033 2.63207 R3 2.81784 -0.00069 0.00000 -0.00344 -0.00275 2.81508 R4 2.63380 -0.00282 0.00000 -0.00601 -0.00597 2.62782 R5 2.85851 -0.01280 0.00000 -0.04148 -0.04119 2.81732 R6 2.64865 -0.00070 0.00000 0.00067 0.00021 2.64886 R7 2.05647 0.00007 0.00000 0.00019 0.00019 2.05666 R8 2.63812 -0.00159 0.00000 -0.00104 -0.00154 2.63657 R9 2.05879 0.00008 0.00000 0.00021 0.00021 2.05900 R10 2.64865 -0.00083 0.00000 -0.00159 -0.00163 2.64702 R11 2.05879 -0.00001 0.00000 -0.00004 -0.00004 2.05875 R12 2.05647 -0.00011 0.00000 -0.00031 -0.00031 2.05616 R13 2.09661 0.00000 0.00000 0.00001 0.00001 2.09661 R14 3.36246 -0.00188 0.00000 -0.00318 -0.00394 3.35853 R15 2.09661 0.00034 0.00000 0.00099 0.00099 2.09759 R16 2.09661 -0.00592 0.00000 -0.01732 -0.01732 2.07929 R17 3.36246 -0.00198 0.00000 -0.00186 -0.00282 3.35965 R18 2.09661 0.00540 0.00000 0.01582 0.01582 2.11243 R19 2.73326 0.00003 0.00000 0.00003 0.00003 2.73329 R20 2.73326 0.00026 0.00000 0.00026 0.00026 2.73352 A1 2.05656 0.00340 0.00000 0.03528 0.02823 2.08479 A2 1.99501 0.00058 0.00000 0.01900 0.01436 2.00937 A3 2.15203 -0.00128 0.00000 0.02513 0.01669 2.16872 A4 2.09833 0.00106 0.00000 0.00382 0.00299 2.10132 A5 2.01192 0.00215 0.00000 0.00057 0.00266 2.01458 A6 2.17253 -0.00318 0.00000 -0.00387 -0.00529 2.16724 A7 2.08334 -0.00086 0.00000 -0.00017 -0.00082 2.08253 A8 2.10124 0.00048 0.00000 0.00034 0.00066 2.10190 A9 2.09860 0.00039 0.00000 -0.00017 0.00015 2.09876 A10 2.10287 -0.00223 0.00000 -0.00102 -0.00219 2.10068 A11 2.08703 0.00103 0.00000 0.00000 0.00058 2.08761 A12 2.09329 0.00121 0.00000 0.00103 0.00161 2.09489 A13 2.10287 -0.00121 0.00000 -0.00070 -0.00144 2.10144 A14 2.09329 0.00069 0.00000 0.00085 0.00121 2.09450 A15 2.08703 0.00052 0.00000 -0.00015 0.00021 2.08724 A16 2.08627 0.00116 0.00000 0.00342 0.00219 2.08845 A17 2.08901 -0.00011 0.00000 0.00578 0.00423 2.09324 A18 2.09860 -0.00062 0.00000 0.00344 0.00191 2.10051 A19 1.94651 -0.00232 0.00000 -0.02053 -0.02022 1.92628 A20 1.83675 -0.00064 0.00000 -0.00435 -0.00367 1.83308 A21 1.94651 0.00288 0.00000 0.02427 0.02352 1.97003 A22 1.96016 0.00101 0.00000 0.00208 0.00152 1.96167 A23 1.81714 -0.00010 0.00000 0.00023 0.00045 1.81760 A24 1.96016 -0.00079 0.00000 -0.00146 -0.00152 1.95864 A25 2.11614 -0.01005 0.00000 -0.10668 -0.10635 2.00979 A26 1.82047 0.00261 0.00000 0.01372 0.01188 1.83234 A27 1.78448 0.00768 0.00000 0.10291 0.10369 1.88817 A28 1.96016 0.00312 0.00000 0.00552 0.00287 1.96303 A29 1.81714 -0.00031 0.00000 0.00030 0.00303 1.82018 A30 1.96016 -0.00296 0.00000 -0.00586 -0.00807 1.95209 A31 1.72184 -0.00334 0.00000 -0.00107 -0.00241 1.71943 A32 1.90841 0.00285 0.00000 0.00162 0.00165 1.91006 A33 1.90840 -0.00109 0.00000 -0.00065 -0.00008 1.90832 A34 1.90841 -0.00173 0.00000 -0.01469 -0.01376 1.89465 A35 1.90840 0.00342 0.00000 0.01504 0.01480 1.92321 A36 2.07534 -0.00060 0.00000 -0.00038 -0.00056 2.07478 D1 -0.28601 0.00436 0.00000 0.15160 0.15242 -0.13359 D2 2.82665 0.00547 0.00000 0.17040 0.17144 2.99809 D3 -3.02416 -0.00178 0.00000 -0.04467 -0.04504 -3.06920 D4 0.08849 -0.00067 0.00000 -0.02587 -0.02602 0.06247 D5 0.28396 -0.00508 0.00000 -0.16207 -0.16308 0.12088 D6 -3.00342 -0.00182 0.00000 -0.06340 -0.06479 -3.06820 D7 2.98318 0.00225 0.00000 0.05196 0.05334 3.03652 D8 -0.30420 0.00551 0.00000 0.15064 0.15163 -0.15256 D9 1.90329 0.00286 0.00000 0.06550 0.06605 1.96935 D10 -0.22655 0.00336 0.00000 0.07740 0.07769 -0.14886 D11 -2.35640 0.00309 0.00000 0.06814 0.06836 -2.28803 D12 -0.80994 -0.00491 0.00000 -0.14543 -0.14512 -0.95506 D13 -2.93978 -0.00441 0.00000 -0.13353 -0.13348 -3.07327 D14 1.21355 -0.00468 0.00000 -0.14278 -0.14281 1.07074 D15 0.14474 -0.00191 0.00000 -0.06711 -0.06601 0.07873 D16 -2.99685 -0.00209 0.00000 -0.06571 -0.06509 -3.06194 D17 -2.96511 -0.00324 0.00000 -0.08783 -0.08692 -3.05203 D18 0.17648 -0.00342 0.00000 -0.08643 -0.08600 0.09048 D19 -2.13441 -0.00117 0.00000 0.02565 0.02336 -2.11105 D20 0.09613 -0.00222 0.00000 -0.03794 -0.03855 0.05758 D21 2.14064 -0.00143 0.00000 0.00171 0.00373 2.14437 D22 0.97685 0.00008 0.00000 0.04550 0.04335 1.02020 D23 -3.07579 -0.00096 0.00000 -0.01808 -0.01856 -3.09436 D24 -1.03128 -0.00018 0.00000 0.02156 0.02372 -1.00757 D25 0.00000 -0.00064 0.00000 -0.01308 -0.01272 -0.01272 D26 3.14159 -0.00051 0.00000 -0.00911 -0.00937 3.13222 D27 3.14159 -0.00047 0.00000 -0.01447 -0.01363 3.12796 D28 0.00000 -0.00033 0.00000 -0.01050 -0.01029 -0.01029 D29 0.00000 -0.00013 0.00000 0.00165 0.00107 0.00107 D30 -3.14159 -0.00010 0.00000 -0.00343 -0.00415 3.13744 D31 3.14159 -0.00027 0.00000 -0.00234 -0.00229 3.13930 D32 0.00000 -0.00023 0.00000 -0.00741 -0.00751 -0.00751 D33 -0.14660 0.00339 0.00000 0.09128 0.09047 -0.05613 D34 -3.14159 0.00007 0.00000 -0.00814 -0.00844 3.13315 D35 2.99500 0.00336 0.00000 0.09634 0.09567 3.09066 D36 0.00000 0.00004 0.00000 -0.00308 -0.00324 -0.00324 D37 0.24958 -0.00496 0.00000 -0.09192 -0.09077 0.15881 D38 -1.74205 -0.00245 0.00000 -0.07568 -0.07498 -1.81703 D39 2.24121 -0.00303 0.00000 -0.07594 -0.07548 2.16573 D40 -1.87140 -0.00228 0.00000 -0.06518 -0.06465 -1.93605 D41 2.42016 0.00022 0.00000 -0.04895 -0.04886 2.37130 D42 0.12023 -0.00036 0.00000 -0.04921 -0.04936 0.07087 D43 2.37056 -0.00230 0.00000 -0.06589 -0.06523 2.30534 D44 0.37893 0.00021 0.00000 -0.04966 -0.04943 0.32950 D45 -1.92099 -0.00038 0.00000 -0.04992 -0.04993 -1.97093 D46 -0.20204 0.00389 0.00000 0.07366 0.07427 -0.12777 D47 1.78960 0.00498 0.00000 0.07022 0.07065 1.86024 D48 -2.19367 0.00551 0.00000 0.07000 0.07063 -2.12304 D49 2.12095 -0.00486 0.00000 -0.05064 -0.05072 2.07023 D50 -2.17060 -0.00378 0.00000 -0.05409 -0.05434 -2.22494 D51 0.12932 -0.00325 0.00000 -0.05431 -0.05436 0.07496 D52 -2.12100 -0.00515 0.00000 -0.05048 -0.05036 -2.17136 D53 -0.12937 -0.00407 0.00000 -0.05393 -0.05398 -0.18335 D54 2.17055 -0.00354 0.00000 -0.05415 -0.05400 2.11656 Item Value Threshold Converged? Maximum Force 0.013098 0.000450 NO RMS Force 0.003475 0.000300 NO Maximum Displacement 0.172657 0.001800 NO RMS Displacement 0.037910 0.001200 NO Predicted change in Energy=-1.018864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693752 -0.710542 0.087572 2 6 0 0.697237 0.704173 -0.029198 3 6 0 1.897253 1.406781 -0.034595 4 6 0 3.107095 0.699063 -0.019546 5 6 0 3.107794 -0.695700 0.015951 6 6 0 1.900032 -1.404930 0.035663 7 6 0 -0.647409 -1.350559 -0.016372 8 6 0 -0.645700 1.339467 -0.154064 9 1 0 1.898793 2.495016 -0.049474 10 1 0 4.050152 1.244637 -0.032570 11 1 0 4.051475 -1.240030 0.023578 12 1 0 1.901556 -2.492824 0.055424 13 1 0 -0.714658 -1.958048 -0.942321 14 1 0 -0.800402 1.930007 -1.069499 15 16 0 -1.803987 -0.001165 -0.006323 16 8 0 -2.438302 0.079470 1.291061 17 8 0 -2.635996 -0.074583 -1.187332 18 1 0 -0.843104 -2.077262 0.799535 19 1 0 -0.759404 2.080704 0.674926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419530 0.000000 3 C 2.438523 1.390584 0.000000 4 C 2.796906 2.409882 1.401716 0.000000 5 C 2.415149 2.787915 2.426601 1.395215 0.000000 6 C 1.392832 2.428835 2.812590 2.426280 1.400744 7 C 1.489678 2.455639 3.752141 4.277530 3.812012 8 C 2.460702 1.490863 2.546648 3.809421 4.273117 9 H 3.427317 2.156679 1.088337 2.164795 3.412716 10 H 3.886203 3.396196 2.158997 1.089577 2.157615 11 H 3.399816 3.877321 3.413160 2.157265 1.089443 12 H 2.153219 3.417358 3.900646 3.412783 2.164768 13 H 2.144894 3.148756 4.355241 4.745266 4.137988 14 H 3.247123 2.197230 2.936347 4.229203 4.831825 15 S 2.598217 2.598874 3.960087 4.960768 4.960692 16 O 3.447067 3.459039 4.723999 5.731755 5.743342 17 O 3.621747 3.613611 4.906485 5.911459 5.901255 18 H 2.176406 3.285701 4.510420 4.897238 4.258205 19 H 3.201203 2.124249 2.831152 4.164258 4.806027 6 7 8 9 10 6 C 0.000000 7 C 2.548553 0.000000 8 C 3.748128 2.693548 0.000000 9 H 3.900875 4.612232 2.796547 0.000000 10 H 3.412899 5.366786 4.698381 2.488389 0.000000 11 H 2.157787 4.700353 5.361792 4.311605 2.485302 12 H 1.088074 2.794127 4.606392 4.988943 4.311940 13 H 2.845874 1.109481 3.391122 5.239950 5.812767 14 H 4.431200 3.448855 1.100314 2.940295 5.007277 15 S 3.961323 1.777256 1.777849 4.465798 5.985286 16 O 4.754010 2.638497 2.624767 5.142207 6.723812 17 O 4.882735 2.636995 2.651123 5.334967 6.912192 18 H 2.925803 1.109999 3.552795 5.398568 5.972551 19 H 4.430678 3.502000 1.117849 2.786112 4.932686 11 12 13 14 15 11 H 0.000000 12 H 2.488505 0.000000 13 H 4.915743 2.850623 0.000000 14 H 5.897852 5.303533 3.891080 0.000000 15 S 5.985157 4.465784 2.427370 2.422179 0.000000 16 O 6.742759 5.194022 3.480004 3.417521 1.446397 17 O 6.895422 5.289774 2.701669 2.720601 1.446517 18 H 5.025929 2.873944 1.750650 4.421913 2.425465 19 H 5.881844 5.327443 4.350748 1.751402 2.426815 16 17 18 19 16 O 0.000000 17 O 2.491034 0.000000 18 H 2.727223 3.342578 0.000000 19 H 2.683889 3.410992 4.160674 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 -0.693739 0.712375 0.071934 2 6 0 -0.697791 -0.704936 -0.007311 3 6 0 -1.898267 -1.406721 0.001647 4 6 0 -3.107663 -0.698128 -0.006369 5 6 0 -3.107522 0.697086 -0.007853 6 6 0 -1.899346 1.405865 -0.002651 7 6 0 0.648225 1.348609 -0.044167 8 6 0 0.645140 -1.344120 -0.110519 9 1 0 -1.900508 -2.494967 0.015611 10 1 0 -4.051046 -1.243291 -0.008282 11 1 0 -4.050846 1.241992 -0.018012 12 1 0 -1.900186 2.493901 -0.011736 13 1 0 0.719172 1.931300 -0.985646 14 1 0 0.802671 -1.958810 -1.009425 15 16 0 1.803825 -0.000738 0.005756 16 8 0 2.433489 -0.047335 1.307070 17 8 0 2.640060 0.040852 -1.173817 18 1 0 0.841535 2.096565 0.752884 19 1 0 0.755395 -2.063192 0.738224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5333569 0.6780993 0.6021244 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 341.2296509196 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005002 -0.001243 0.000300 Ang= 0.59 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) = -0.989252678545E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9971 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 0.001297847 0.000712205 -0.018212098 2 6 -0.002410445 0.000110045 -0.000994093 3 6 0.001825344 0.001449597 -0.000013738 4 6 0.000973986 0.000366058 0.002064464 5 6 0.001307572 0.000088098 -0.000884966 6 6 -0.000646359 -0.002294695 0.009231240 7 6 -0.000708076 -0.000980139 0.004395861 8 6 -0.000549627 0.000648396 0.012475366 9 1 0.000143037 0.000143445 -0.001522552 10 1 -0.000062622 -0.000003468 -0.000109247 11 1 0.000028612 -0.000062309 -0.000650710 12 1 0.000593736 -0.000552642 -0.000361432 13 1 -0.001071105 -0.000941940 -0.000332024 14 1 0.003221393 0.000419471 -0.003028153 15 16 -0.001627269 -0.000072444 0.000598229 16 8 -0.001016575 -0.000500970 0.000027362 17 8 0.000731471 0.000521258 -0.000286142 18 1 0.001077158 0.000592438 0.000002503 19 1 -0.003108079 0.000357593 -0.002399871 ------------------------------------------------------------------- Cartesian Forces: Max 0.018212098 RMS 0.003427717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003313403 RMS 0.001152643 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-1.02D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 5.0454D-01 1.7290D+00 Trust test= 1.00D+00 RLast= 5.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.01086 0.01329 0.01591 0.02031 Eigenvalues --- 0.02085 0.02094 0.02097 0.02119 0.02128 Eigenvalues --- 0.03034 0.04673 0.05802 0.06005 0.06338 Eigenvalues --- 0.07937 0.08458 0.08567 0.09175 0.09355 Eigenvalues --- 0.10170 0.13223 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.21995 0.22436 0.23160 0.23879 Eigenvalues --- 0.24106 0.27298 0.27435 0.30626 0.32601 Eigenvalues --- 0.32642 0.32655 0.32655 0.33410 0.34875 Eigenvalues --- 0.34875 0.35017 0.35021 0.37421 0.41210 Eigenvalues --- 0.43494 0.45209 0.45750 0.47118 0.97574 Eigenvalues --- 0.97579 RFO step: Lambda=-1.98636161D-03 EMin= 6.73203983D-03 Quartic linear search produced a step of 0.54070. Iteration 1 RMS(Cart)= 0.03287180 RMS(Int)= 0.00206920 Iteration 2 RMS(Cart)= 0.00176299 RMS(Int)= 0.00181695 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00181695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 0.00124 -0.01759 0.01988 0.00456 2.68709 R2 2.63207 0.00170 -0.01640 0.02116 0.00549 2.63756 R3 2.81508 0.00134 -0.00149 0.00712 0.00666 2.82174 R4 2.62782 0.00300 -0.00323 0.01300 0.00978 2.63760 R5 2.81732 0.00096 -0.02227 0.02593 0.00395 2.82127 R6 2.64886 0.00114 0.00011 0.00435 0.00372 2.65258 R7 2.05666 0.00016 0.00010 0.00061 0.00071 2.05737 R8 2.63657 0.00097 -0.00083 0.00449 0.00291 2.63949 R9 2.05900 -0.00005 0.00012 -0.00035 -0.00023 2.05877 R10 2.64702 0.00165 -0.00088 0.00627 0.00537 2.65240 R11 2.05875 0.00005 -0.00002 0.00024 0.00022 2.05897 R12 2.05616 0.00055 -0.00017 0.00253 0.00236 2.05853 R13 2.09661 0.00086 0.00000 0.00398 0.00398 2.10059 R14 3.35853 0.00130 -0.00213 0.00984 0.00679 3.36532 R15 2.09759 -0.00058 0.00053 -0.00319 -0.00266 2.09493 R16 2.07929 0.00229 -0.00936 0.01982 0.01046 2.08975 R17 3.35965 0.00115 -0.00152 0.00998 0.00706 3.36671 R18 2.11243 -0.00123 0.00855 -0.01408 -0.00553 2.10690 R19 2.73329 0.00044 0.00002 0.00067 0.00069 2.73398 R20 2.73352 -0.00021 0.00014 -0.00047 -0.00033 2.73320 A1 2.08479 0.00096 0.01526 0.00645 0.01191 2.09670 A2 2.00937 -0.00041 0.00776 0.00166 0.00293 2.01230 A3 2.16872 0.00008 0.00902 0.00837 0.00536 2.17407 A4 2.10132 -0.00085 0.00161 -0.00646 -0.00562 2.09570 A5 2.01458 0.00008 0.00144 -0.00394 0.00006 2.01464 A6 2.16724 0.00077 -0.00286 0.01035 0.00559 2.17284 A7 2.08253 0.00009 -0.00044 0.00237 0.00116 2.08369 A8 2.10190 0.00010 0.00036 0.00000 0.00073 2.10263 A9 2.09876 -0.00019 0.00008 -0.00238 -0.00192 2.09684 A10 2.10068 0.00029 -0.00118 0.00568 0.00299 2.10367 A11 2.08761 -0.00018 0.00031 -0.00285 -0.00178 2.08582 A12 2.09489 -0.00011 0.00087 -0.00282 -0.00120 2.09369 A13 2.10144 0.00023 -0.00078 0.00310 0.00155 2.10298 A14 2.09450 -0.00009 0.00066 -0.00155 -0.00051 2.09399 A15 2.08724 -0.00014 0.00011 -0.00152 -0.00102 2.08621 A16 2.08845 -0.00048 0.00118 -0.00573 -0.00485 2.08360 A17 2.09324 0.00090 0.00229 0.00791 0.00880 2.10203 A18 2.10051 -0.00038 0.00103 -0.00260 -0.00297 2.09754 A19 1.92628 -0.00044 -0.01093 0.01498 0.00405 1.93033 A20 1.83308 0.00048 -0.00199 0.00376 0.00308 1.83616 A21 1.97003 0.00011 0.01272 -0.01737 -0.00550 1.96453 A22 1.96167 -0.00005 0.00082 -0.00113 -0.00097 1.96071 A23 1.81760 0.00000 0.00025 -0.00203 -0.00152 1.81608 A24 1.95864 -0.00013 -0.00082 0.00181 0.00078 1.95941 A25 2.00979 -0.00331 -0.05750 -0.00273 -0.05983 1.94996 A26 1.83234 0.00034 0.00642 -0.00193 0.00282 1.83516 A27 1.88817 0.00289 0.05607 0.00390 0.06065 1.94882 A28 1.96303 0.00156 0.00155 0.00584 0.00534 1.96836 A29 1.82018 -0.00022 0.00164 -0.00378 0.00011 1.82029 A30 1.95209 -0.00124 -0.00436 -0.00124 -0.00748 1.94462 A31 1.71943 -0.00023 -0.00130 0.00478 0.00177 1.72120 A32 1.91006 0.00084 0.00089 0.00195 0.00303 1.91309 A33 1.90832 -0.00066 -0.00004 -0.00289 -0.00231 1.90602 A34 1.89465 -0.00024 -0.00744 0.01065 0.00409 1.89874 A35 1.92321 0.00038 0.00800 -0.01190 -0.00392 1.91929 A36 2.07478 -0.00010 -0.00030 -0.00137 -0.00193 2.07286 D1 -0.13359 0.00217 0.08242 0.05453 0.13764 0.00406 D2 2.99809 0.00252 0.09270 0.04913 0.14271 3.14080 D3 -3.06920 -0.00095 -0.02435 -0.02891 -0.05339 -3.12259 D4 0.06247 -0.00059 -0.01407 -0.03431 -0.04832 0.01414 D5 0.12088 -0.00211 -0.08818 -0.03838 -0.12745 -0.00657 D6 -3.06820 -0.00120 -0.03503 -0.04860 -0.08473 3.13025 D7 3.03652 0.00126 0.02884 0.05228 0.08210 3.11862 D8 -0.15256 0.00217 0.08199 0.04206 0.12482 -0.02774 D9 1.96935 0.00126 0.03571 0.04294 0.07890 2.04825 D10 -0.14886 0.00127 0.04201 0.03394 0.07600 -0.07286 D11 -2.28803 0.00105 0.03696 0.03940 0.07622 -2.21182 D12 -0.95506 -0.00214 -0.07847 -0.04472 -0.12259 -1.07765 D13 -3.07327 -0.00213 -0.07217 -0.05372 -0.12549 3.08443 D14 1.07074 -0.00236 -0.07722 -0.04826 -0.12527 0.94547 D15 0.07873 -0.00116 -0.03569 -0.04153 -0.07622 0.00251 D16 -3.06194 -0.00115 -0.03519 -0.03423 -0.06882 -3.13076 D17 -3.05203 -0.00154 -0.04700 -0.03554 -0.08173 -3.13376 D18 0.09048 -0.00153 -0.04650 -0.02824 -0.07433 0.01615 D19 -2.11105 -0.00054 0.01263 0.01166 0.02241 -2.08864 D20 0.05758 -0.00042 -0.02084 0.01591 -0.00542 0.05216 D21 2.14437 -0.00026 0.00202 0.01538 0.01908 2.16345 D22 1.02020 -0.00018 0.02344 0.00592 0.02765 1.04785 D23 -3.09436 -0.00007 -0.01004 0.01017 -0.00017 -3.09453 D24 -1.00757 0.00010 0.01283 0.00964 0.02432 -0.98324 D25 -0.01272 0.00006 -0.00688 0.01264 0.00616 -0.00655 D26 3.13222 -0.00003 -0.00507 0.01025 0.00501 3.13723 D27 3.12796 0.00005 -0.00737 0.00536 -0.00121 3.12675 D28 -0.01029 -0.00004 -0.00556 0.00297 -0.00237 -0.01265 D29 0.00107 -0.00006 0.00058 0.00285 0.00297 0.00405 D30 3.13744 -0.00001 -0.00224 0.01017 0.00728 -3.13846 D31 3.13930 0.00003 -0.00124 0.00525 0.00413 -3.13975 D32 -0.00751 0.00009 -0.00406 0.01257 0.00844 0.00093 D33 -0.05613 0.00116 0.04891 0.01061 0.05870 0.00257 D34 3.13315 0.00020 -0.00456 0.02058 0.01576 -3.13427 D35 3.09066 0.00110 0.05173 0.00332 0.05440 -3.13812 D36 -0.00324 0.00015 -0.00175 0.01329 0.01147 0.00823 D37 0.15881 -0.00131 -0.04908 -0.02041 -0.06860 0.09021 D38 -1.81703 -0.00120 -0.04054 -0.03494 -0.07489 -1.89192 D39 2.16573 -0.00121 -0.04081 -0.03238 -0.07290 2.09283 D40 -1.93605 -0.00106 -0.03496 -0.04033 -0.07493 -2.01098 D41 2.37130 -0.00095 -0.02642 -0.05486 -0.08122 2.29008 D42 0.07087 -0.00095 -0.02669 -0.05230 -0.07923 -0.00836 D43 2.30534 -0.00093 -0.03527 -0.03821 -0.07287 2.23247 D44 0.32950 -0.00082 -0.02673 -0.05274 -0.07916 0.25034 D45 -1.97093 -0.00083 -0.02700 -0.05018 -0.07717 -2.04810 D46 -0.12777 0.00104 0.04016 0.00407 0.04459 -0.08318 D47 1.86024 0.00179 0.03820 0.01162 0.04999 1.91023 D48 -2.12304 0.00176 0.03819 0.00898 0.04763 -2.07541 D49 2.07023 -0.00188 -0.02743 0.00297 -0.02451 2.04572 D50 -2.22494 -0.00114 -0.02938 0.01051 -0.01911 -2.24405 D51 0.07496 -0.00117 -0.02939 0.00788 -0.02147 0.05349 D52 -2.17136 -0.00197 -0.02723 0.00120 -0.02586 -2.19722 D53 -0.18335 -0.00122 -0.02918 0.00874 -0.02046 -0.20381 D54 2.11656 -0.00125 -0.02920 0.00611 -0.02282 2.09373 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.184467 0.001800 NO RMS Displacement 0.032515 0.001200 NO Predicted change in Energy=-2.506745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697777 -0.712298 -0.010044 2 6 0 0.696616 0.708711 -0.061601 3 6 0 1.903716 1.409449 -0.066137 4 6 0 3.113142 0.698311 -0.022502 5 6 0 3.114046 -0.697343 0.032982 6 6 0 1.905206 -1.410573 0.041069 7 6 0 -0.650828 -1.352805 -0.035810 8 6 0 -0.651875 1.347202 -0.114635 9 1 0 1.910222 2.497753 -0.095321 10 1 0 4.056563 1.243110 -0.030087 11 1 0 4.058089 -1.240106 0.069513 12 1 0 1.911705 -2.498718 0.091328 13 1 0 -0.766007 -1.985589 -0.942419 14 1 0 -0.783892 1.949222 -1.032807 15 16 0 -1.810345 -0.001589 -0.001651 16 8 0 -2.459513 0.048681 1.290315 17 8 0 -2.631092 -0.048709 -1.191637 18 1 0 -0.802822 -2.058125 0.805852 19 1 0 -0.794532 2.077092 0.716006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421945 0.000000 3 C 2.441156 1.395760 0.000000 4 C 2.797134 2.416865 1.403685 0.000000 5 C 2.416698 2.798196 2.431726 1.396756 0.000000 6 C 1.395737 2.441842 2.822059 2.431161 1.403588 7 C 1.493201 2.462949 3.762534 4.286575 3.822125 8 C 2.464557 1.492954 2.556809 3.821636 4.287671 9 H 3.432451 2.162094 1.088715 2.165712 3.416766 10 H 3.886575 3.402326 2.159565 1.089453 2.158164 11 H 3.402441 3.887747 3.417581 2.158437 1.089561 12 H 2.162220 3.433283 3.911346 3.417221 2.166560 13 H 2.152501 3.189727 4.406991 4.805972 4.203070 14 H 3.213266 2.161946 2.906723 4.215728 4.830541 15 S 2.606886 2.606333 3.973592 4.973029 4.973420 16 O 3.498357 3.496350 4.767538 5.761943 5.762117 17 O 3.594146 3.595039 4.894636 5.909411 5.909910 18 H 2.174565 3.264379 4.484393 4.859926 4.217927 19 H 3.245740 2.168100 2.887566 4.209079 4.841589 6 7 8 9 10 6 C 0.000000 7 C 2.557842 0.000000 8 C 3.764071 2.701157 0.000000 9 H 3.910708 4.624858 2.808645 0.000000 10 H 3.416934 5.375718 4.710348 2.486999 0.000000 11 H 2.159809 4.711443 5.376973 4.314173 2.485213 12 H 1.089325 2.809957 4.626604 4.999956 4.314676 13 H 2.904009 1.111586 3.435950 5.289625 5.874864 14 H 4.435389 3.451824 1.105847 2.904827 4.993400 15 S 3.973963 1.780851 1.781587 4.483091 5.997558 16 O 4.768732 2.644638 2.632032 5.197358 6.754952 17 O 4.894102 2.637811 2.650623 5.320706 6.909611 18 H 2.887495 1.108590 3.530769 5.378545 5.933849 19 H 4.461830 3.514266 1.114923 2.854978 4.978484 11 12 13 14 15 11 H 0.000000 12 H 2.488281 0.000000 13 H 4.985143 2.915832 0.000000 14 H 5.901838 5.321099 3.935890 0.000000 15 S 5.998125 4.483075 2.431450 2.433629 0.000000 16 O 6.755032 5.199457 3.462849 3.437537 1.446762 17 O 6.910504 5.318417 2.700400 2.725638 1.446345 18 H 4.983955 2.841360 1.750163 4.409065 2.428272 19 H 5.913517 5.352754 4.388230 1.753514 2.422358 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.723593 3.371985 0.000000 19 H 2.686344 3.395744 4.136201 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 -0.699069 0.711120 -0.020950 2 6 0 -0.698318 -0.710807 -0.027960 3 6 0 -1.905644 -1.410987 -0.011985 4 6 0 -3.114885 -0.698475 0.007897 5 6 0 -3.115392 0.698232 0.019626 6 6 0 -1.906325 1.411009 0.006812 7 6 0 0.649779 1.350107 -0.065154 8 6 0 0.650024 -1.351044 -0.059345 9 1 0 -1.912477 -2.499670 -0.007065 10 1 0 -4.058478 -1.242966 0.016253 11 1 0 -4.059297 1.242151 0.038000 12 1 0 -1.912523 2.500196 0.022946 13 1 0 0.766246 1.954142 -0.991006 14 1 0 0.782932 -1.981574 -0.958046 15 16 0 1.808806 0.000283 0.012714 16 8 0 2.456420 -0.009673 1.306398 17 8 0 2.630984 0.009854 -1.177179 18 1 0 0.801006 2.081407 0.754178 19 1 0 0.791450 -2.054592 0.793926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5238372 0.6746443 0.5988399 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 340.7364654743 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005836 -0.000735 -0.000185 Ang= 0.67 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) = -0.101393044896 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9971 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 0.000637093 0.000906324 -0.000302324 2 6 0.001028530 -0.000658484 -0.000577317 3 6 -0.001232743 -0.002167844 0.000716686 4 6 -0.001419652 -0.000377615 0.000164357 5 6 -0.001459277 0.000396855 -0.000148535 6 6 -0.001415944 0.001883403 0.000386070 7 6 0.001481842 0.001105226 -0.000640116 8 6 0.000728910 -0.001280252 0.003524933 9 1 -0.000166938 -0.000372785 -0.000426677 10 1 -0.000102216 -0.000030930 0.000032901 11 1 -0.000169603 0.000071310 0.000036574 12 1 -0.000109256 0.000662453 -0.000325699 13 1 -0.000761438 0.000080815 0.000567259 14 1 -0.000200555 0.000561560 -0.001092105 15 16 0.000766517 -0.000033650 0.000319057 16 8 -0.000073473 -0.000528079 -0.000380777 17 8 0.000603301 0.000467161 -0.000312623 18 1 0.000904255 0.000355478 0.000304105 19 1 0.000960648 -0.001040945 -0.001845767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524933 RMS 0.000938022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003400523 RMS 0.000782449 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.47D-03 DEPred=-2.51D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 8.4853D-01 1.5189D+00 Trust test= 9.84D-01 RLast= 5.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01058 0.01289 0.01606 0.02020 Eigenvalues --- 0.02066 0.02086 0.02098 0.02115 0.02131 Eigenvalues --- 0.02919 0.04648 0.05810 0.05987 0.06483 Eigenvalues --- 0.07931 0.08444 0.08594 0.09200 0.09339 Eigenvalues --- 0.10298 0.13286 0.15998 0.16000 0.16000 Eigenvalues --- 0.16009 0.21999 0.22527 0.23232 0.24055 Eigenvalues --- 0.24639 0.27371 0.27520 0.30694 0.32638 Eigenvalues --- 0.32655 0.32655 0.32928 0.33435 0.34875 Eigenvalues --- 0.34876 0.35017 0.35045 0.37747 0.41265 Eigenvalues --- 0.43528 0.45318 0.45804 0.49122 0.97575 Eigenvalues --- 0.97587 RFO step: Lambda=-2.93543556D-04 EMin= 6.55508983D-03 Quartic linear search produced a step of 0.04414. Iteration 1 RMS(Cart)= 0.00998467 RMS(Int)= 0.00009064 Iteration 2 RMS(Cart)= 0.00007874 RMS(Int)= 0.00005903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68709 -0.00291 0.00020 -0.00764 -0.00735 2.67973 R2 2.63756 -0.00340 0.00024 -0.00745 -0.00718 2.63039 R3 2.82174 -0.00229 0.00029 -0.00693 -0.00660 2.81514 R4 2.63760 -0.00330 0.00043 -0.00693 -0.00650 2.63110 R5 2.82127 -0.00229 0.00017 -0.00732 -0.00713 2.81414 R6 2.65258 -0.00194 0.00016 -0.00420 -0.00407 2.64851 R7 2.05737 -0.00036 0.00003 -0.00105 -0.00101 2.05636 R8 2.63949 -0.00155 0.00013 -0.00312 -0.00303 2.63646 R9 2.05877 -0.00010 -0.00001 -0.00033 -0.00034 2.05843 R10 2.65240 -0.00189 0.00024 -0.00394 -0.00371 2.64869 R11 2.05897 -0.00018 0.00001 -0.00053 -0.00052 2.05845 R12 2.05853 -0.00068 0.00010 -0.00190 -0.00180 2.05673 R13 2.10059 -0.00043 0.00018 -0.00118 -0.00101 2.09958 R14 3.36532 -0.00120 0.00030 -0.00355 -0.00329 3.36203 R15 2.09493 -0.00012 -0.00012 -0.00052 -0.00064 2.09430 R16 2.08975 0.00124 0.00046 0.00467 0.00513 2.09488 R17 3.36671 -0.00113 0.00031 -0.00334 -0.00308 3.36364 R18 2.10690 -0.00218 -0.00024 -0.00742 -0.00767 2.09923 R19 2.73398 -0.00033 0.00003 -0.00032 -0.00029 2.73370 R20 2.73320 -0.00010 -0.00001 -0.00013 -0.00014 2.73306 A1 2.09670 0.00021 0.00053 0.00073 0.00096 2.09766 A2 2.01230 0.00050 0.00013 0.00186 0.00175 2.01405 A3 2.17407 -0.00071 0.00024 -0.00244 -0.00261 2.17146 A4 2.09570 0.00035 -0.00025 0.00089 0.00064 2.09633 A5 2.01464 0.00023 0.00000 0.00047 0.00052 2.01516 A6 2.17284 -0.00059 0.00025 -0.00132 -0.00115 2.17168 A7 2.08369 0.00003 0.00005 0.00010 0.00014 2.08382 A8 2.10263 -0.00019 0.00003 -0.00112 -0.00108 2.10154 A9 2.09684 0.00016 -0.00008 0.00106 0.00098 2.09781 A10 2.10367 -0.00039 0.00013 -0.00112 -0.00104 2.10264 A11 2.08582 0.00017 -0.00008 0.00040 0.00035 2.08617 A12 2.09369 0.00022 -0.00005 0.00073 0.00069 2.09438 A13 2.10298 -0.00026 0.00007 -0.00058 -0.00052 2.10246 A14 2.09399 0.00016 -0.00002 0.00045 0.00044 2.09443 A15 2.08621 0.00011 -0.00005 0.00012 0.00009 2.08630 A16 2.08360 0.00006 -0.00021 -0.00001 -0.00019 2.08341 A17 2.10203 -0.00014 0.00039 -0.00048 -0.00013 2.10190 A18 2.09754 0.00008 -0.00013 0.00050 0.00033 2.09788 A19 1.93033 0.00040 0.00018 0.00803 0.00822 1.93855 A20 1.83616 -0.00015 0.00014 -0.00002 0.00013 1.83629 A21 1.96453 -0.00037 -0.00024 -0.00900 -0.00925 1.95528 A22 1.96071 -0.00026 -0.00004 -0.00276 -0.00284 1.95787 A23 1.81608 0.00004 -0.00007 0.00101 0.00096 1.81704 A24 1.95941 0.00035 0.00003 0.00273 0.00277 1.96218 A25 1.94996 0.00005 -0.00264 -0.00372 -0.00635 1.94361 A26 1.83516 -0.00003 0.00012 0.00063 0.00069 1.83585 A27 1.94882 -0.00039 0.00268 -0.00098 0.00169 1.95051 A28 1.96836 -0.00011 0.00024 -0.00319 -0.00299 1.96537 A29 1.82029 -0.00011 0.00001 -0.00105 -0.00101 1.81929 A30 1.94462 0.00059 -0.00033 0.00836 0.00800 1.95261 A31 1.72120 -0.00056 0.00008 -0.00121 -0.00123 1.71996 A32 1.91309 -0.00012 0.00013 -0.00107 -0.00091 1.91217 A33 1.90602 0.00028 -0.00010 0.00025 0.00016 1.90617 A34 1.89874 0.00040 0.00018 0.00533 0.00555 1.90429 A35 1.91929 -0.00019 -0.00017 -0.00567 -0.00583 1.91345 A36 2.07286 0.00007 -0.00009 0.00180 0.00171 2.07456 D1 0.00406 -0.00001 0.00608 -0.00110 0.00500 0.00906 D2 3.14080 0.00005 0.00630 0.00720 0.01355 -3.12884 D3 -3.12259 0.00002 -0.00236 -0.01173 -0.01412 -3.13671 D4 0.01414 0.00008 -0.00213 -0.00343 -0.00557 0.00857 D5 -0.00657 0.00006 -0.00563 0.00144 -0.00421 -0.01078 D6 3.13025 0.00016 -0.00374 0.00350 -0.00025 3.13000 D7 3.11862 0.00004 0.00362 0.01315 0.01677 3.13539 D8 -0.02774 0.00013 0.00551 0.01521 0.02072 -0.00702 D9 2.04825 -0.00025 0.00348 0.01364 0.01714 2.06538 D10 -0.07286 -0.00006 0.00335 0.01255 0.01593 -0.05693 D11 -2.21182 -0.00018 0.00336 0.01449 0.01784 -2.19397 D12 -1.07765 -0.00022 -0.00541 0.00244 -0.00293 -1.08059 D13 3.08443 -0.00004 -0.00554 0.00136 -0.00414 3.08029 D14 0.94547 -0.00015 -0.00553 0.00329 -0.00223 0.94324 D15 0.00251 -0.00006 -0.00336 -0.00099 -0.00435 -0.00183 D16 -3.13076 -0.00018 -0.00304 -0.00746 -0.01049 -3.14124 D17 -3.13376 -0.00013 -0.00361 -0.01009 -0.01370 3.13572 D18 0.01615 -0.00025 -0.00328 -0.01656 -0.01984 -0.00369 D19 -2.08864 0.00007 0.00099 -0.00188 -0.00093 -2.08957 D20 0.05216 -0.00006 -0.00024 -0.00752 -0.00777 0.04439 D21 2.16345 0.00042 0.00084 0.00245 0.00331 2.16676 D22 1.04785 0.00013 0.00122 0.00684 0.00804 1.05589 D23 -3.09453 0.00001 -0.00001 0.00120 0.00120 -3.09333 D24 -0.98324 0.00049 0.00107 0.01117 0.01227 -0.97097 D25 -0.00655 0.00009 0.00027 0.00275 0.00303 -0.00353 D26 3.13723 0.00000 0.00022 -0.00037 -0.00015 3.13708 D27 3.12675 0.00021 -0.00005 0.00919 0.00915 3.13589 D28 -0.01265 0.00012 -0.00010 0.00607 0.00597 -0.00669 D29 0.00405 -0.00004 0.00013 -0.00242 -0.00229 0.00175 D30 -3.13846 -0.00007 0.00032 -0.00108 -0.00077 -3.13922 D31 -3.13975 0.00005 0.00018 0.00071 0.00090 -3.13885 D32 0.00093 0.00002 0.00037 0.00205 0.00243 0.00336 D33 0.00257 -0.00004 0.00259 0.00030 0.00288 0.00544 D34 -3.13427 -0.00013 0.00070 -0.00175 -0.00107 -3.13534 D35 -3.13812 -0.00001 0.00240 -0.00104 0.00136 -3.13676 D36 0.00823 -0.00011 0.00051 -0.00309 -0.00259 0.00565 D37 0.09021 -0.00003 -0.00303 -0.01493 -0.01794 0.07227 D38 -1.89192 -0.00018 -0.00331 -0.01995 -0.02324 -1.91516 D39 2.09283 -0.00040 -0.00322 -0.02169 -0.02491 2.06793 D40 -2.01098 -0.00027 -0.00331 -0.02315 -0.02644 -2.03742 D41 2.29008 -0.00042 -0.00358 -0.02817 -0.03174 2.25834 D42 -0.00836 -0.00064 -0.00350 -0.02990 -0.03340 -0.04176 D43 2.23247 -0.00037 -0.00322 -0.02441 -0.02761 2.20486 D44 0.25034 -0.00052 -0.00349 -0.02943 -0.03291 0.21742 D45 -2.04810 -0.00075 -0.00341 -0.03116 -0.03457 -2.08267 D46 -0.08318 0.00005 0.00197 0.01317 0.01514 -0.06804 D47 1.91023 -0.00020 0.00221 0.01315 0.01536 1.92559 D48 -2.07541 0.00006 0.00210 0.01532 0.01743 -2.05798 D49 2.04572 0.00003 -0.00108 0.00715 0.00607 2.05179 D50 -2.24405 -0.00022 -0.00084 0.00714 0.00628 -2.23777 D51 0.05349 0.00004 -0.00095 0.00930 0.00836 0.06185 D52 -2.19722 0.00022 -0.00114 0.00934 0.00819 -2.18903 D53 -0.20381 -0.00003 -0.00090 0.00932 0.00840 -0.19540 D54 2.09373 0.00023 -0.00101 0.01149 0.01048 2.10422 Item Value Threshold Converged? Maximum Force 0.003401 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.034956 0.001800 NO RMS Displacement 0.009995 0.001200 NO Predicted change in Energy=-1.517671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697640 -0.710240 -0.020921 2 6 0 0.696472 0.707078 -0.066604 3 6 0 1.900127 1.406914 -0.067061 4 6 0 3.108135 0.697848 -0.019810 5 6 0 3.108621 -0.696361 0.031570 6 6 0 1.900939 -1.407731 0.034542 7 6 0 -0.647214 -1.350932 -0.031537 8 6 0 -0.648465 1.345184 -0.106882 9 1 0 1.904894 2.494531 -0.101687 10 1 0 4.051165 1.243003 -0.024341 11 1 0 4.051957 -1.239646 0.070320 12 1 0 1.906182 -2.495118 0.080599 13 1 0 -0.775262 -1.996096 -0.926972 14 1 0 -0.780348 1.951550 -1.025487 15 16 0 -1.807077 -0.002156 -0.004179 16 8 0 -2.470151 0.040398 1.280813 17 8 0 -2.612775 -0.042781 -1.204553 18 1 0 -0.784324 -2.043805 0.822486 19 1 0 -0.784340 2.072037 0.722120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418054 0.000000 3 C 2.435251 1.392321 0.000000 4 C 2.791630 2.412134 1.401532 0.000000 5 C 2.411592 2.792443 2.427746 1.395155 0.000000 6 C 1.391940 2.435854 2.816479 2.427702 1.401625 7 C 1.489709 2.458074 3.754454 4.277883 3.812970 8 C 2.458487 1.489180 2.549650 3.812960 4.278173 9 H 3.425572 2.157893 1.088178 2.163923 3.412991 10 H 3.880889 3.397494 2.157697 1.089275 2.157000 11 H 3.397063 3.881721 3.413726 2.157036 1.089285 12 H 2.157931 3.426240 3.904830 3.413181 2.164206 13 H 2.154947 3.195838 4.413347 4.812593 4.206264 14 H 3.206045 2.156192 2.898302 4.207547 4.822124 15 S 2.602935 2.602819 3.966458 4.964832 4.964602 16 O 3.506120 3.505353 4.773203 5.765513 5.764210 17 O 3.578454 3.578873 4.874606 5.889054 5.889782 18 H 2.164705 3.248167 4.461506 4.835014 4.194779 19 H 3.238741 2.162869 2.876032 4.194069 4.826596 6 7 8 9 10 6 C 0.000000 7 C 2.549642 0.000000 8 C 3.754730 2.697169 0.000000 9 H 3.904641 4.615816 2.800119 0.000000 10 H 3.413697 5.366872 4.701465 2.485716 0.000000 11 H 2.157872 4.701592 5.367188 4.310863 2.484453 12 H 1.088374 2.800279 4.616198 4.992977 4.311092 13 H 2.903917 1.111052 3.442787 5.294343 5.882253 14 H 4.426932 3.451383 1.108561 2.891152 4.984762 15 S 3.965667 1.779108 1.779959 4.474559 5.989142 16 O 4.770398 2.642189 2.635661 5.203374 6.758495 17 O 4.875659 2.636409 2.643831 5.297509 6.888703 18 H 2.869857 1.108254 3.516735 5.355602 5.907806 19 H 4.448850 3.507637 1.110865 2.844141 4.962520 11 12 13 14 15 11 H 0.000000 12 H 2.486094 0.000000 13 H 4.986868 2.907639 0.000000 14 H 5.893699 5.311659 3.948878 0.000000 15 S 5.988756 4.473291 2.427341 2.431914 0.000000 16 O 6.755864 5.198235 3.448808 3.439034 1.446611 17 O 6.890314 5.299673 2.696098 2.714260 1.446270 18 H 4.960044 2.827172 1.750132 4.402031 2.428524 19 H 5.897614 5.339415 4.389680 1.751759 2.424000 16 17 18 19 16 O 0.000000 17 O 2.490845 0.000000 18 H 2.719555 3.384703 0.000000 19 H 2.698454 3.395246 4.117065 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 -0.698214 0.708761 -0.029484 2 6 0 -0.697846 -0.709293 -0.029944 3 6 0 -1.901924 -1.408109 -0.009735 4 6 0 -3.109564 -0.697214 0.013223 5 6 0 -3.109271 0.697924 0.020115 6 6 0 -1.901162 1.408345 0.002057 7 6 0 0.647043 1.348029 -0.058681 8 6 0 0.646756 -1.349119 -0.048007 9 1 0 -1.907306 -2.496273 -0.009665 10 1 0 -4.052918 -1.241704 0.024786 11 1 0 -4.052328 1.242701 0.040226 12 1 0 -1.905806 2.496650 0.013407 13 1 0 0.776695 1.964236 -0.974058 14 1 0 0.779513 -1.984546 -0.946627 15 16 0 1.806047 0.000156 0.013266 16 8 0 2.467356 -0.001771 1.299871 17 8 0 2.613393 0.002025 -1.186686 18 1 0 0.783419 2.067706 0.772999 19 1 0 0.781067 -2.049242 0.803937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5290930 0.6768400 0.6009531 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 341.0763020584 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001219 -0.000641 0.000083 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101542132741 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9971 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 -0.000698027 -0.000398081 0.000685661 2 6 0.000106078 0.000412959 0.000051328 3 6 0.000225831 0.000911933 0.000078062 4 6 0.000820440 0.000300072 -0.000233992 5 6 0.000780305 -0.000347177 0.000099904 6 6 0.000575375 -0.001024791 -0.000194201 7 6 -0.000525939 -0.000301237 -0.000785320 8 6 -0.000981487 0.000155120 0.000679887 9 1 0.000023080 0.000216854 -0.000063562 10 1 0.000144814 0.000059328 0.000119349 11 1 0.000129556 -0.000050408 0.000054924 12 1 0.000026734 -0.000120622 -0.000178124 13 1 -0.000383272 -0.000126819 0.000300600 14 1 -0.000556826 0.000330688 -0.000394684 15 16 -0.000247537 0.000173169 0.000282998 16 8 -0.000070226 -0.000277120 -0.000347580 17 8 0.000082126 0.000249752 -0.000309270 18 1 0.000162522 -0.000157545 0.000528991 19 1 0.000386452 -0.000006077 -0.000374969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024791 RMS 0.000413519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001605630 RMS 0.000365093 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.49D-04 DEPred=-1.52D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3538D-01 Trust test= 9.82D-01 RLast= 1.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00519 0.00990 0.01292 0.01695 0.01985 Eigenvalues --- 0.02074 0.02085 0.02111 0.02114 0.02130 Eigenvalues --- 0.02833 0.04645 0.05810 0.05974 0.06359 Eigenvalues --- 0.07954 0.08451 0.08600 0.09182 0.09362 Eigenvalues --- 0.10206 0.13280 0.15999 0.16000 0.16000 Eigenvalues --- 0.16010 0.21999 0.22536 0.23240 0.24061 Eigenvalues --- 0.24665 0.27381 0.27479 0.30859 0.32044 Eigenvalues --- 0.32651 0.32655 0.32882 0.34053 0.34875 Eigenvalues --- 0.34894 0.35018 0.35104 0.38386 0.41282 Eigenvalues --- 0.43560 0.45488 0.45869 0.66016 0.97559 Eigenvalues --- 0.97629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.34881743D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98696 0.01304 Iteration 1 RMS(Cart)= 0.00901257 RMS(Int)= 0.00004668 Iteration 2 RMS(Cart)= 0.00005456 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67973 0.00128 0.00010 0.00144 0.00154 2.68127 R2 2.63039 0.00161 0.00009 0.00173 0.00182 2.63221 R3 2.81514 0.00096 0.00009 0.00127 0.00136 2.81650 R4 2.63110 0.00133 0.00008 0.00114 0.00122 2.63233 R5 2.81414 0.00122 0.00009 0.00196 0.00206 2.81620 R6 2.64851 0.00112 0.00005 0.00136 0.00141 2.64992 R7 2.05636 0.00022 0.00001 0.00036 0.00038 2.05674 R8 2.63646 0.00093 0.00004 0.00114 0.00118 2.63764 R9 2.05843 0.00015 0.00000 0.00036 0.00036 2.05880 R10 2.64869 0.00105 0.00005 0.00130 0.00135 2.65004 R11 2.05845 0.00014 0.00001 0.00027 0.00027 2.05872 R12 2.05673 0.00011 0.00002 -0.00014 -0.00012 2.05661 R13 2.09958 -0.00012 0.00001 -0.00067 -0.00065 2.09893 R14 3.36203 0.00036 0.00004 0.00030 0.00034 3.36237 R15 2.09430 0.00049 0.00001 0.00135 0.00136 2.09566 R16 2.09488 0.00057 -0.00007 0.00278 0.00272 2.09759 R17 3.36364 0.00016 0.00004 -0.00047 -0.00043 3.36320 R18 2.09923 -0.00033 0.00010 -0.00272 -0.00262 2.09661 R19 2.73370 -0.00028 0.00000 -0.00036 -0.00036 2.73334 R20 2.73306 0.00020 0.00000 0.00018 0.00018 2.73323 A1 2.09766 -0.00019 -0.00001 -0.00062 -0.00063 2.09704 A2 2.01405 -0.00016 -0.00002 0.00020 0.00015 2.01421 A3 2.17146 0.00035 0.00003 0.00040 0.00046 2.17192 A4 2.09633 -0.00001 -0.00001 0.00027 0.00026 2.09660 A5 2.01516 -0.00028 -0.00001 -0.00073 -0.00076 2.01441 A6 2.17168 0.00029 0.00002 0.00046 0.00048 2.17216 A7 2.08382 0.00003 0.00000 0.00019 0.00018 2.08401 A8 2.10154 0.00001 0.00001 -0.00022 -0.00021 2.10134 A9 2.09781 -0.00004 -0.00001 0.00004 0.00003 2.09784 A10 2.10264 0.00006 0.00001 -0.00019 -0.00018 2.10246 A11 2.08617 0.00000 0.00000 0.00022 0.00022 2.08638 A12 2.09438 -0.00006 -0.00001 -0.00003 -0.00004 2.09434 A13 2.10246 0.00006 0.00001 0.00001 0.00002 2.10248 A14 2.09443 -0.00005 -0.00001 -0.00009 -0.00010 2.09433 A15 2.08630 -0.00001 0.00000 0.00008 0.00008 2.08638 A16 2.08341 0.00005 0.00000 0.00037 0.00036 2.08377 A17 2.10190 0.00000 0.00000 -0.00015 -0.00015 2.10175 A18 2.09788 -0.00005 0.00000 -0.00021 -0.00022 2.09766 A19 1.93855 0.00017 -0.00011 0.00529 0.00520 1.94375 A20 1.83629 0.00004 0.00000 0.00050 0.00046 1.83674 A21 1.95528 -0.00010 0.00012 -0.00431 -0.00418 1.95110 A22 1.95787 -0.00017 0.00004 -0.00218 -0.00213 1.95574 A23 1.81704 -0.00002 -0.00001 -0.00029 -0.00030 1.81674 A24 1.96218 0.00007 -0.00004 0.00100 0.00097 1.96315 A25 1.94361 0.00031 0.00008 0.00030 0.00039 1.94400 A26 1.83585 0.00006 -0.00001 0.00081 0.00077 1.83662 A27 1.95051 -0.00026 -0.00002 -0.00038 -0.00040 1.95010 A28 1.96537 -0.00036 0.00004 -0.00534 -0.00529 1.96008 A29 1.81929 -0.00009 0.00001 -0.00191 -0.00189 1.81740 A30 1.95261 0.00033 -0.00010 0.00652 0.00642 1.95904 A31 1.71996 0.00033 0.00002 0.00071 0.00069 1.72065 A32 1.91217 -0.00026 0.00001 -0.00133 -0.00131 1.91086 A33 1.90617 0.00009 0.00000 0.00075 0.00076 1.90693 A34 1.90429 0.00011 -0.00007 0.00350 0.00344 1.90773 A35 1.91345 -0.00028 0.00008 -0.00388 -0.00379 1.90966 A36 2.07456 0.00006 -0.00002 0.00031 0.00028 2.07484 D1 0.00906 -0.00008 -0.00007 -0.00219 -0.00225 0.00681 D2 -3.12884 -0.00011 -0.00018 -0.00022 -0.00040 -3.12924 D3 -3.13671 0.00009 0.00018 -0.00584 -0.00566 3.14082 D4 0.00857 0.00006 0.00007 -0.00388 -0.00380 0.00477 D5 -0.01078 0.00013 0.00005 0.00299 0.00305 -0.00773 D6 3.13000 0.00015 0.00000 0.00564 0.00564 3.13564 D7 3.13539 -0.00006 -0.00022 0.00700 0.00678 -3.14102 D8 -0.00702 -0.00004 -0.00027 0.00964 0.00937 0.00235 D9 2.06538 -0.00010 -0.00022 0.01429 0.01406 2.07944 D10 -0.05693 -0.00001 -0.00021 0.01366 0.01345 -0.04348 D11 -2.19397 -0.00007 -0.00023 0.01460 0.01437 -2.17960 D12 -1.08059 0.00008 0.00004 0.01045 0.01049 -1.07010 D13 3.08029 0.00017 0.00005 0.00983 0.00988 3.09016 D14 0.94324 0.00012 0.00003 0.01077 0.01080 0.95404 D15 -0.00183 0.00000 0.00006 0.00007 0.00012 -0.00171 D16 -3.14124 -0.00001 0.00014 -0.00265 -0.00251 3.13943 D17 3.13572 0.00003 0.00018 -0.00209 -0.00191 3.13381 D18 -0.00369 0.00003 0.00026 -0.00481 -0.00455 -0.00824 D19 -2.08957 0.00015 0.00001 -0.00218 -0.00216 -2.09174 D20 0.04439 -0.00007 0.00010 -0.00798 -0.00788 0.03651 D21 2.16676 0.00022 -0.00004 0.00025 0.00020 2.16696 D22 1.05589 0.00011 -0.00010 -0.00012 -0.00022 1.05567 D23 -3.09333 -0.00011 -0.00002 -0.00592 -0.00594 -3.09927 D24 -0.97097 0.00019 -0.00016 0.00231 0.00214 -0.96883 D25 -0.00353 0.00004 -0.00004 0.00121 0.00117 -0.00236 D26 3.13708 0.00007 0.00000 0.00234 0.00234 3.13942 D27 3.13589 0.00004 -0.00012 0.00392 0.00380 3.13969 D28 -0.00669 0.00008 -0.00008 0.00505 0.00497 -0.00171 D29 0.00175 0.00002 0.00003 -0.00038 -0.00035 0.00140 D30 -3.13922 -0.00002 0.00001 -0.00051 -0.00050 -3.13973 D31 -3.13885 -0.00002 -0.00001 -0.00152 -0.00153 -3.14038 D32 0.00336 -0.00005 -0.00003 -0.00165 -0.00168 0.00168 D33 0.00544 -0.00010 -0.00004 -0.00173 -0.00176 0.00368 D34 -3.13534 -0.00012 0.00001 -0.00436 -0.00435 -3.13969 D35 -3.13676 -0.00007 -0.00002 -0.00160 -0.00162 -3.13838 D36 0.00565 -0.00009 0.00003 -0.00424 -0.00420 0.00144 D37 0.07227 0.00000 0.00023 -0.01592 -0.01569 0.05658 D38 -1.91516 -0.00020 0.00030 -0.01970 -0.01940 -1.93456 D39 2.06793 -0.00014 0.00032 -0.01966 -0.01934 2.04859 D40 -2.03742 -0.00015 0.00034 -0.02146 -0.02111 -2.05853 D41 2.25834 -0.00034 0.00041 -0.02524 -0.02482 2.23352 D42 -0.04176 -0.00028 0.00044 -0.02520 -0.02476 -0.06652 D43 2.20486 -0.00006 0.00036 -0.02031 -0.01995 2.18490 D44 0.21742 -0.00025 0.00043 -0.02409 -0.02366 0.19377 D45 -2.08267 -0.00019 0.00045 -0.02404 -0.02360 -2.10627 D46 -0.06804 0.00004 -0.00020 0.01400 0.01381 -0.05423 D47 1.92559 -0.00007 -0.00020 0.01398 0.01378 1.93937 D48 -2.05798 -0.00012 -0.00023 0.01410 0.01388 -2.04410 D49 2.05179 0.00025 -0.00008 0.01184 0.01176 2.06355 D50 -2.23777 0.00015 -0.00008 0.01182 0.01173 -2.22603 D51 0.06185 0.00010 -0.00011 0.01194 0.01183 0.07369 D52 -2.18903 0.00013 -0.00011 0.01026 0.01015 -2.17888 D53 -0.19540 0.00003 -0.00011 0.01024 0.01012 -0.18528 D54 2.10422 -0.00003 -0.00014 0.01036 0.01022 2.11444 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.033924 0.001800 NO RMS Displacement 0.009011 0.001200 NO Predicted change in Energy=-3.655901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697575 -0.710745 -0.021243 2 6 0 0.696790 0.707443 -0.065146 3 6 0 1.901030 1.407558 -0.065923 4 6 0 3.109833 0.698223 -0.020914 5 6 0 3.110345 -0.696728 0.027171 6 6 0 1.902057 -1.408479 0.029450 7 6 0 -0.648180 -1.351297 -0.023723 8 6 0 -0.649492 1.345533 -0.100784 9 1 0 1.905624 2.495343 -0.101543 10 1 0 4.053028 1.243490 -0.023481 11 1 0 4.053887 -1.240098 0.063710 12 1 0 1.907666 -2.496062 0.068832 13 1 0 -0.782311 -2.007738 -0.909592 14 1 0 -0.784002 1.955686 -1.018235 15 16 0 -1.808240 -0.002244 -0.010030 16 8 0 -2.487949 0.036635 1.266143 17 8 0 -2.597908 -0.039772 -1.221223 18 1 0 -0.780959 -2.033511 0.840438 19 1 0 -0.782616 2.070439 0.728509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418868 0.000000 3 C 2.436701 1.392967 0.000000 4 C 2.793596 2.413466 1.402279 0.000000 5 C 2.413297 2.793827 2.428812 1.395780 0.000000 6 C 1.392903 2.436954 2.817652 2.428878 1.402339 7 C 1.490426 2.459486 3.756533 4.280561 3.815438 8 C 2.459511 1.490269 2.551514 3.815483 4.280605 9 H 3.427073 2.158516 1.088378 2.164777 3.414270 10 H 3.883054 3.399032 2.158660 1.089468 2.157699 11 H 3.398862 3.883249 3.414920 2.157658 1.089430 12 H 2.158655 3.427334 3.905951 3.414194 2.164666 13 H 2.159032 3.205158 4.424516 4.822941 4.212962 14 H 3.209192 2.158526 2.901162 4.211628 4.826398 15 S 2.604075 2.604202 3.968546 4.967717 4.967512 16 O 3.516177 3.516372 4.787167 5.781814 5.780465 17 O 3.570765 3.570697 4.865175 5.879088 5.879986 18 H 2.162930 3.242939 4.455953 4.831414 4.194120 19 H 3.238530 2.162472 2.876194 4.194731 4.827446 6 7 8 9 10 6 C 0.000000 7 C 2.551432 0.000000 8 C 3.756587 2.697931 0.000000 9 H 3.906020 4.617858 2.801907 0.000000 10 H 3.415028 5.369756 4.704262 2.486880 0.000000 11 H 2.158680 4.704195 5.369760 4.312292 2.485119 12 H 1.088311 2.802035 4.617974 4.994313 4.312233 13 H 2.906328 1.110707 3.451991 5.306193 5.893741 14 H 4.430594 3.455957 1.109998 2.892343 4.989351 15 S 3.968042 1.779289 1.779730 4.476506 5.992203 16 O 4.784340 2.640996 2.638490 5.217211 6.775249 17 O 4.866952 2.637336 2.640223 5.287939 6.878684 18 H 2.871749 1.108973 3.510146 5.349353 5.903603 19 H 4.449609 3.506024 1.109476 2.845377 4.963143 11 12 13 14 15 11 H 0.000000 12 H 2.486712 0.000000 13 H 4.992534 2.903747 0.000000 14 H 5.898204 5.314589 3.964913 0.000000 15 S 5.991849 4.475858 2.425644 2.428792 0.000000 16 O 6.772851 5.212441 3.438384 3.435778 1.446420 17 O 6.880277 5.291294 2.695625 2.704313 1.446365 18 H 4.960700 2.835143 1.750220 4.400951 2.429948 19 H 5.898591 5.340948 4.394872 1.750510 2.427624 16 17 18 19 16 O 0.000000 17 O 2.490967 0.000000 18 H 2.716716 3.395106 0.000000 19 H 2.708056 3.398489 4.105477 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 -0.698368 0.709257 -0.027051 2 6 0 -0.698363 -0.709610 -0.025781 3 6 0 -1.903028 -1.408735 -0.006681 4 6 0 -3.111483 -0.697663 0.013302 5 6 0 -3.111238 0.698111 0.016952 6 6 0 -1.902521 1.408911 -0.001009 7 6 0 0.647781 1.348668 -0.047227 8 6 0 0.647596 -1.349249 -0.038390 9 1 0 -1.908217 -2.497100 -0.007661 10 1 0 -4.055005 -1.242219 0.026206 11 1 0 -4.054518 1.242886 0.034285 12 1 0 -1.907543 2.497200 0.003717 13 1 0 0.784071 1.976499 -0.953275 14 1 0 0.783553 -1.988375 -0.935681 15 16 0 1.806986 0.000099 0.011731 16 8 0 2.484137 0.001496 1.289854 17 8 0 2.599078 -0.001386 -1.198459 18 1 0 0.779262 2.057975 0.795042 19 1 0 0.778631 -2.047458 0.813825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277523 0.6761824 0.6003468 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 340.9896685807 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000442 -0.000741 -0.000002 Ang= 0.10 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) = -0.101593776793 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9971 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 -0.000186856 -0.000187373 0.000657373 2 6 0.000025508 0.000108098 0.000233036 3 6 0.000151998 0.000189839 -0.000153379 4 6 0.000107297 -0.000027332 -0.000099830 5 6 0.000077269 0.000013796 0.000034901 6 6 0.000267253 -0.000125673 -0.000436202 7 6 -0.000103815 -0.000119968 -0.000582845 8 6 -0.000174852 -0.000027175 -0.000371096 9 1 0.000032267 0.000047976 0.000059832 10 1 -0.000021031 -0.000013478 0.000051402 11 1 -0.000006113 0.000006069 0.000035385 12 1 0.000006274 -0.000071252 -0.000018748 13 1 -0.000003307 -0.000108144 0.000220028 14 1 -0.000233181 0.000098761 0.000032159 15 16 0.000023359 0.000164642 0.000383234 16 8 -0.000052833 -0.000112989 -0.000222890 17 8 -0.000029601 0.000080306 -0.000243568 18 1 -0.000000442 0.000017840 0.000293397 19 1 0.000120806 0.000066057 0.000127812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657373 RMS 0.000190237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357164 RMS 0.000099803 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.16D-05 DEPred=-3.66D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 1.4270D+00 2.5176D-01 Trust test= 1.41D+00 RLast= 8.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00275 0.01003 0.01358 0.01729 0.02019 Eigenvalues --- 0.02082 0.02085 0.02101 0.02128 0.02149 Eigenvalues --- 0.02879 0.04677 0.05810 0.05964 0.06251 Eigenvalues --- 0.07988 0.08504 0.08613 0.09189 0.09363 Eigenvalues --- 0.10301 0.13082 0.16000 0.16000 0.16003 Eigenvalues --- 0.16017 0.22001 0.22549 0.23253 0.24070 Eigenvalues --- 0.24658 0.27384 0.27530 0.30833 0.32289 Eigenvalues --- 0.32653 0.32693 0.33448 0.34014 0.34875 Eigenvalues --- 0.34937 0.35040 0.35099 0.38388 0.41279 Eigenvalues --- 0.43717 0.45523 0.45877 0.64738 0.97454 Eigenvalues --- 0.97611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.25518209D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71057 -0.66041 -0.05017 Iteration 1 RMS(Cart)= 0.01378137 RMS(Int)= 0.00010321 Iteration 2 RMS(Cart)= 0.00012547 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 0.00036 0.00072 0.00001 0.00074 2.68201 R2 2.63221 0.00034 0.00093 -0.00039 0.00054 2.63274 R3 2.81650 0.00018 0.00063 -0.00046 0.00017 2.81666 R4 2.63233 0.00031 0.00054 -0.00025 0.00029 2.63262 R5 2.81620 0.00030 0.00110 -0.00021 0.00091 2.81711 R6 2.64992 0.00012 0.00080 -0.00066 0.00015 2.65007 R7 2.05674 0.00005 0.00022 -0.00006 0.00016 2.05690 R8 2.63764 0.00005 0.00069 -0.00074 -0.00004 2.63760 R9 2.05880 -0.00003 0.00024 -0.00030 -0.00006 2.05874 R10 2.65004 0.00010 0.00077 -0.00073 0.00005 2.65008 R11 2.05872 -0.00001 0.00017 -0.00021 -0.00004 2.05869 R12 2.05661 0.00007 -0.00018 0.00014 -0.00004 2.05657 R13 2.09893 -0.00011 -0.00051 -0.00049 -0.00100 2.09793 R14 3.36237 0.00017 0.00008 0.00037 0.00043 3.36280 R15 2.09566 0.00022 0.00093 0.00055 0.00148 2.09714 R16 2.09759 0.00006 0.00219 -0.00031 0.00188 2.09947 R17 3.36320 0.00002 -0.00046 -0.00031 -0.00077 3.36243 R18 2.09661 0.00012 -0.00225 0.00082 -0.00143 2.09518 R19 2.73334 -0.00017 -0.00027 -0.00020 -0.00047 2.73286 R20 2.73323 0.00022 0.00012 0.00029 0.00041 2.73365 A1 2.09704 -0.00008 -0.00040 -0.00017 -0.00056 2.09647 A2 2.01421 -0.00003 0.00020 0.00022 0.00034 2.01455 A3 2.17192 0.00011 0.00019 0.00000 0.00024 2.17216 A4 2.09660 -0.00003 0.00022 0.00003 0.00025 2.09684 A5 2.01441 -0.00004 -0.00051 0.00024 -0.00032 2.01409 A6 2.17216 0.00007 0.00029 -0.00025 0.00008 2.17225 A7 2.08401 -0.00002 0.00014 -0.00018 -0.00006 2.08395 A8 2.10134 0.00005 -0.00020 0.00035 0.00016 2.10150 A9 2.09784 -0.00002 0.00007 -0.00017 -0.00010 2.09774 A10 2.10246 0.00006 -0.00018 0.00019 0.00001 2.10247 A11 2.08638 -0.00003 0.00017 -0.00013 0.00004 2.08642 A12 2.09434 -0.00004 0.00001 -0.00006 -0.00005 2.09429 A13 2.10248 0.00006 -0.00001 0.00016 0.00014 2.10262 A14 2.09433 -0.00003 -0.00005 -0.00004 -0.00009 2.09424 A15 2.08638 -0.00003 0.00006 -0.00012 -0.00006 2.08632 A16 2.08377 0.00001 0.00025 0.00001 0.00024 2.08401 A17 2.10175 0.00000 -0.00011 -0.00004 -0.00015 2.10161 A18 2.09766 -0.00001 -0.00014 0.00004 -0.00009 2.09757 A19 1.94375 0.00000 0.00411 -0.00016 0.00398 1.94773 A20 1.83674 -0.00002 0.00033 -0.00006 0.00015 1.83690 A21 1.95110 0.00001 -0.00343 -0.00043 -0.00382 1.94728 A22 1.95574 0.00005 -0.00166 0.00173 0.00010 1.95584 A23 1.81674 -0.00001 -0.00017 0.00004 -0.00013 1.81660 A24 1.96315 -0.00003 0.00083 -0.00111 -0.00026 1.96290 A25 1.94400 0.00016 -0.00004 0.00138 0.00136 1.94536 A26 1.83662 -0.00002 0.00058 -0.00004 0.00045 1.83707 A27 1.95010 -0.00010 -0.00020 -0.00087 -0.00107 1.94903 A28 1.96008 -0.00012 -0.00391 -0.00069 -0.00457 1.95551 A29 1.81740 -0.00002 -0.00139 -0.00017 -0.00156 1.81584 A30 1.95904 0.00010 0.00497 0.00041 0.00540 1.96443 A31 1.72065 0.00011 0.00043 0.00038 0.00068 1.72133 A32 1.91086 -0.00009 -0.00097 -0.00037 -0.00132 1.90954 A33 1.90693 0.00004 0.00055 0.00020 0.00078 1.90771 A34 1.90773 0.00008 0.00272 0.00090 0.00365 1.91138 A35 1.90966 -0.00012 -0.00299 -0.00068 -0.00363 1.90603 A36 2.07484 0.00000 0.00028 -0.00030 -0.00003 2.07481 D1 0.00681 -0.00007 -0.00135 -0.00404 -0.00539 0.00142 D2 -3.12924 -0.00011 0.00040 -0.00827 -0.00788 -3.13712 D3 3.14082 0.00006 -0.00473 0.00244 -0.00229 3.13853 D4 0.00477 0.00002 -0.00298 -0.00180 -0.00478 -0.00001 D5 -0.00773 0.00010 0.00196 0.00551 0.00747 -0.00026 D6 3.13564 0.00006 0.00399 0.00261 0.00660 -3.14094 D7 -3.14102 -0.00004 0.00566 -0.00158 0.00408 -3.13694 D8 0.00235 -0.00008 0.00770 -0.00449 0.00321 0.00556 D9 2.07944 0.00004 0.01085 0.01001 0.02085 2.10030 D10 -0.04348 -0.00001 0.01035 0.00804 0.01839 -0.02509 D11 -2.17960 0.00004 0.01111 0.00968 0.02080 -2.15880 D12 -1.07010 0.00018 0.00731 0.01680 0.02410 -1.04600 D13 3.09016 0.00013 0.00681 0.01483 0.02164 3.11180 D14 0.95404 0.00017 0.00756 0.01647 0.02404 0.97809 D15 -0.00171 0.00000 -0.00013 0.00014 0.00001 -0.00170 D16 3.13943 0.00004 -0.00231 0.00201 -0.00030 3.13912 D17 3.13381 0.00005 -0.00204 0.00478 0.00274 3.13655 D18 -0.00824 0.00008 -0.00423 0.00665 0.00243 -0.00581 D19 -2.09174 0.00004 -0.00158 -0.00532 -0.00690 -2.09863 D20 0.03651 -0.00002 -0.00599 -0.00540 -0.01139 0.02511 D21 2.16696 0.00003 0.00031 -0.00543 -0.00514 2.16182 D22 1.05567 0.00000 0.00025 -0.00977 -0.00951 1.04616 D23 -3.09927 -0.00006 -0.00416 -0.00985 -0.01401 -3.11328 D24 -0.96883 -0.00001 0.00214 -0.00988 -0.00775 -0.97658 D25 -0.00236 0.00003 0.00098 0.00222 0.00320 0.00084 D26 3.13942 0.00004 0.00166 0.00214 0.00380 -3.13997 D27 3.13969 0.00000 0.00316 0.00035 0.00351 -3.13999 D28 -0.00171 0.00001 0.00383 0.00027 0.00411 0.00239 D29 0.00140 0.00000 -0.00037 -0.00071 -0.00108 0.00032 D30 -3.13973 0.00000 -0.00039 -0.00053 -0.00093 -3.14065 D31 -3.14038 -0.00002 -0.00104 -0.00064 -0.00168 3.14112 D32 0.00168 -0.00002 -0.00107 -0.00045 -0.00153 0.00015 D33 0.00368 -0.00006 -0.00111 -0.00317 -0.00428 -0.00061 D34 -3.13969 -0.00003 -0.00314 -0.00027 -0.00342 3.14008 D35 -3.13838 -0.00006 -0.00108 -0.00336 -0.00444 3.14037 D36 0.00144 -0.00003 -0.00312 -0.00046 -0.00357 -0.00213 D37 0.05658 0.00000 -0.01205 -0.00975 -0.02180 0.03478 D38 -1.93456 -0.00011 -0.01495 -0.01080 -0.02573 -1.96029 D39 2.04859 -0.00006 -0.01499 -0.01027 -0.02527 2.02332 D40 -2.05853 -0.00002 -0.01633 -0.01049 -0.02681 -2.08534 D41 2.23352 -0.00013 -0.01923 -0.01153 -0.03074 2.20278 D42 -0.06652 -0.00008 -0.01927 -0.01100 -0.03027 -0.09679 D43 2.18490 -0.00002 -0.01556 -0.01096 -0.02654 2.15837 D44 0.19377 -0.00013 -0.01846 -0.01201 -0.03047 0.16330 D45 -2.10627 -0.00009 -0.01850 -0.01148 -0.03000 -2.13627 D46 -0.05423 0.00001 0.01057 0.00887 0.01944 -0.03479 D47 1.93937 -0.00002 0.01056 0.00891 0.01947 1.95884 D48 -2.04410 -0.00005 0.01074 0.00869 0.01944 -2.02466 D49 2.06355 0.00013 0.00866 0.01014 0.01880 2.08235 D50 -2.22603 0.00010 0.00865 0.01019 0.01883 -2.20721 D51 0.07369 0.00007 0.00883 0.00996 0.01880 0.09248 D52 -2.17888 0.00009 0.00762 0.00973 0.01735 -2.16153 D53 -0.18528 0.00005 0.00761 0.00978 0.01738 -0.16791 D54 2.11444 0.00003 0.00779 0.00955 0.01735 2.13178 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.050075 0.001800 NO RMS Displacement 0.013779 0.001200 NO Predicted change in Energy=-2.346113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697432 -0.710947 -0.016524 2 6 0 0.696966 0.707671 -0.059171 3 6 0 1.901399 1.407745 -0.064138 4 6 0 3.110324 0.698138 -0.024596 5 6 0 3.110874 -0.696959 0.018387 6 6 0 1.902615 -1.408802 0.022253 7 6 0 -0.648441 -1.351437 -0.011112 8 6 0 -0.649834 1.345931 -0.092223 9 1 0 1.906138 2.495636 -0.099092 10 1 0 4.053535 1.243320 -0.026846 11 1 0 4.054513 -1.240438 0.049819 12 1 0 1.908565 -2.496601 0.054428 13 1 0 -0.784270 -2.024328 -0.883614 14 1 0 -0.784662 1.963494 -1.005867 15 16 0 -1.808781 -0.002284 -0.020501 16 8 0 -2.514185 0.033679 1.241449 17 8 0 -2.573802 -0.038029 -1.247721 18 1 0 -0.779743 -2.017600 0.866697 19 1 0 -0.782467 2.065486 0.740790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419260 0.000000 3 C 2.437347 1.393122 0.000000 4 C 2.794214 2.413624 1.402357 0.000000 5 C 2.413735 2.793914 2.428872 1.395759 0.000000 6 C 1.393187 2.437146 2.817873 2.428982 1.402365 7 C 1.490514 2.460154 3.757338 4.281268 3.815975 8 C 2.460001 1.490751 2.552136 3.816149 4.281186 9 H 3.427822 2.158822 1.088463 2.164859 3.414360 10 H 3.883644 3.399194 2.158730 1.089438 2.157623 11 H 3.399229 3.883315 3.414932 2.157570 1.089410 12 H 2.158804 3.427570 3.906152 3.414209 2.164614 13 H 2.161540 3.215212 4.434353 4.828829 4.212797 14 H 3.213727 2.160682 2.900109 4.211286 4.827246 15 S 2.604482 2.604669 3.969323 4.968722 4.968611 16 O 3.528661 3.529500 4.805205 5.803402 5.802672 17 O 3.559444 3.559023 4.849593 5.860653 5.861123 18 H 2.160895 3.234965 4.448367 4.827240 4.195309 19 H 3.236080 2.161555 2.878137 4.196341 4.828154 6 7 8 9 10 6 C 0.000000 7 C 2.551919 0.000000 8 C 3.757214 2.698588 0.000000 9 H 3.906325 4.618830 2.802653 0.000000 10 H 3.415057 5.370436 4.704942 2.486931 0.000000 11 H 2.158651 4.704659 5.370323 4.312301 2.484941 12 H 1.088290 2.802495 4.618654 4.994597 4.312134 13 H 2.901519 1.110176 3.464538 5.318256 5.900502 14 H 4.432930 3.463649 1.110994 2.888913 4.988514 15 S 3.969204 1.779519 1.779323 4.477322 5.993189 16 O 4.803677 2.639783 2.641305 5.234266 6.797554 17 O 4.850790 2.638419 2.636698 5.273393 6.859590 18 H 2.877284 1.109758 3.499964 5.340038 5.898524 19 H 4.449342 3.501240 1.108721 2.849391 4.965092 11 12 13 14 15 11 H 0.000000 12 H 2.486576 0.000000 13 H 4.989950 2.890385 0.000000 14 H 5.898921 5.316968 3.989696 0.000000 15 S 5.993012 4.477264 2.425541 2.425707 0.000000 16 O 6.796407 5.231831 3.426936 3.430141 1.446169 17 O 6.860318 5.275584 2.698219 2.695480 1.446584 18 H 4.964001 2.848899 1.750329 4.399503 2.430542 19 H 5.899403 5.340916 4.400599 1.749634 2.430753 16 17 18 19 16 O 0.000000 17 O 2.490916 0.000000 18 H 2.712282 3.407068 0.000000 19 H 2.716200 3.404090 4.085027 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 -0.698451 0.709629 -0.017551 2 6 0 -0.698687 -0.709630 -0.015946 3 6 0 -1.903511 -1.408926 -0.002772 4 6 0 -3.112133 -0.697836 0.010925 5 6 0 -3.111995 0.697922 0.010390 6 6 0 -1.903336 1.408946 -0.004240 7 6 0 0.647776 1.349314 -0.027989 8 6 0 0.647832 -1.349273 -0.024959 9 1 0 -1.908782 -2.497376 -0.003806 10 1 0 -4.055653 -1.242359 0.022785 11 1 0 -4.055407 1.242581 0.021973 12 1 0 -1.908746 2.497221 -0.006013 13 1 0 0.786655 1.994607 -0.920625 14 1 0 0.785079 -1.995088 -0.918488 15 16 0 1.807347 -0.000046 0.008242 16 8 0 2.508883 0.003007 1.272854 17 8 0 2.576122 -0.002959 -1.217148 18 1 0 0.776795 2.042457 0.829022 19 1 0 0.777506 -2.042570 0.830485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274563 0.6759260 0.6000870 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 340.9608337999 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000095 -0.001181 -0.000013 Ang= 0.14 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) = -0.101623194099 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9971 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 0.000050183 0.000045061 0.000148132 2 6 -0.000187268 -0.000046240 0.000116476 3 6 0.000011896 0.000058324 -0.000122439 4 6 0.000003908 0.000002473 -0.000003900 5 6 0.000010238 0.000002963 -0.000003172 6 6 0.000002009 0.000025123 -0.000180508 7 6 -0.000019914 -0.000040743 -0.000124368 8 6 0.000208258 0.000024601 -0.000786999 9 1 0.000011865 -0.000011595 0.000082713 10 1 -0.000013931 -0.000001370 -0.000025627 11 1 0.000004183 -0.000007920 -0.000020076 12 1 -0.000003875 -0.000072644 0.000060908 13 1 0.000169318 -0.000095470 0.000066647 14 1 0.000085221 -0.000051070 0.000299166 15 16 0.000044343 -0.000015146 0.000097302 16 8 -0.000020759 0.000068055 0.000008777 17 8 -0.000079629 -0.000067874 -0.000070335 18 1 -0.000139015 0.000125259 0.000040125 19 1 -0.000137030 0.000058212 0.000417177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786999 RMS 0.000147174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367609 RMS 0.000067726 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.94D-05 DEPred=-2.35D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4270D+00 3.5347D-01 Trust test= 1.25D+00 RLast= 1.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.01037 0.01348 0.01655 0.02050 Eigenvalues --- 0.02080 0.02093 0.02113 0.02129 0.02142 Eigenvalues --- 0.02939 0.04682 0.05822 0.05975 0.06811 Eigenvalues --- 0.07984 0.08514 0.08614 0.09198 0.09355 Eigenvalues --- 0.11008 0.13235 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.22001 0.22558 0.23257 0.24101 Eigenvalues --- 0.24668 0.27395 0.27567 0.30851 0.32556 Eigenvalues --- 0.32655 0.32711 0.33760 0.34509 0.34876 Eigenvalues --- 0.34941 0.35100 0.35131 0.38366 0.41291 Eigenvalues --- 0.43690 0.45530 0.45886 0.66963 0.97436 Eigenvalues --- 0.97621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.73411585D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62737 -0.89538 0.22420 0.04380 Iteration 1 RMS(Cart)= 0.01045383 RMS(Int)= 0.00005446 Iteration 2 RMS(Cart)= 0.00006941 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68201 -0.00001 0.00037 -0.00027 0.00011 2.68212 R2 2.63274 0.00001 0.00016 0.00010 0.00026 2.63300 R3 2.81666 0.00000 0.00003 0.00002 0.00006 2.81672 R4 2.63262 0.00004 0.00014 0.00003 0.00017 2.63279 R5 2.81711 -0.00010 0.00033 -0.00047 -0.00014 2.81697 R6 2.65007 0.00001 -0.00011 0.00036 0.00025 2.65032 R7 2.05690 -0.00001 0.00004 -0.00003 0.00002 2.05691 R8 2.63760 0.00002 -0.00021 0.00044 0.00024 2.63784 R9 2.05874 -0.00001 -0.00012 0.00014 0.00002 2.05876 R10 2.65008 0.00001 -0.00017 0.00038 0.00022 2.65030 R11 2.05869 0.00001 -0.00007 0.00015 0.00008 2.05876 R12 2.05657 0.00007 0.00009 0.00011 0.00020 2.05677 R13 2.09793 -0.00002 -0.00041 -0.00006 -0.00047 2.09746 R14 3.36280 0.00002 0.00033 -0.00024 0.00008 3.36288 R15 2.09714 -0.00003 0.00059 -0.00013 0.00046 2.09760 R16 2.09947 -0.00028 0.00023 -0.00036 -0.00014 2.09934 R17 3.36243 0.00005 -0.00023 0.00011 -0.00013 3.36231 R18 2.09518 0.00037 0.00014 0.00035 0.00049 2.09567 R19 2.73286 0.00002 -0.00019 0.00003 -0.00016 2.73271 R20 2.73365 0.00010 0.00022 0.00006 0.00027 2.73392 A1 2.09647 0.00003 -0.00023 0.00021 -0.00001 2.09646 A2 2.01455 -0.00002 0.00010 -0.00005 0.00003 2.01457 A3 2.17216 -0.00001 0.00014 -0.00017 -0.00001 2.17215 A4 2.09684 -0.00002 0.00006 -0.00001 0.00004 2.09688 A5 2.01409 0.00005 -0.00002 0.00015 0.00011 2.01420 A6 2.17225 -0.00003 -0.00003 -0.00014 -0.00015 2.17210 A7 2.08395 -0.00001 -0.00009 0.00008 -0.00002 2.08393 A8 2.10150 0.00002 0.00020 -0.00013 0.00007 2.10157 A9 2.09774 -0.00001 -0.00011 0.00005 -0.00006 2.09768 A10 2.10247 0.00002 0.00010 -0.00009 0.00001 2.10248 A11 2.08642 -0.00002 -0.00005 0.00001 -0.00004 2.08638 A12 2.09429 0.00000 -0.00005 0.00008 0.00003 2.09432 A13 2.10262 -0.00001 0.00011 -0.00016 -0.00005 2.10257 A14 2.09424 0.00001 -0.00005 0.00010 0.00005 2.09429 A15 2.08632 0.00000 -0.00006 0.00006 0.00000 2.08632 A16 2.08401 -0.00002 0.00006 -0.00003 0.00002 2.08404 A17 2.10161 0.00001 -0.00005 -0.00003 -0.00007 2.10153 A18 2.09757 0.00001 -0.00002 0.00006 0.00005 2.09762 A19 1.94773 -0.00009 0.00074 -0.00011 0.00064 1.94838 A20 1.83690 0.00000 -0.00003 0.00016 0.00009 1.83698 A21 1.94728 0.00007 -0.00087 0.00021 -0.00066 1.94662 A22 1.95584 0.00013 0.00076 0.00094 0.00172 1.95756 A23 1.81660 0.00000 -0.00004 0.00006 0.00000 1.81661 A24 1.96290 -0.00011 -0.00054 -0.00126 -0.00180 1.96110 A25 1.94536 -0.00003 0.00103 -0.00047 0.00057 1.94593 A26 1.83707 -0.00001 0.00005 0.00014 0.00015 1.83723 A27 1.94903 0.00006 -0.00064 0.00023 -0.00039 1.94865 A28 1.95551 0.00009 -0.00132 0.00136 0.00005 1.95555 A29 1.81584 0.00003 -0.00043 0.00032 -0.00012 1.81572 A30 1.96443 -0.00014 0.00131 -0.00159 -0.00026 1.96417 A31 1.72133 -0.00002 0.00030 -0.00005 0.00021 1.72154 A32 1.90954 0.00003 -0.00044 -0.00032 -0.00075 1.90879 A33 1.90771 -0.00001 0.00028 0.00038 0.00067 1.90839 A34 1.91138 -0.00004 0.00113 -0.00077 0.00037 1.91175 A35 1.90603 0.00006 -0.00101 0.00068 -0.00032 1.90571 A36 2.07481 -0.00002 -0.00017 0.00006 -0.00012 2.07469 D1 0.00142 -0.00002 -0.00300 -0.00002 -0.00302 -0.00159 D2 -3.13712 -0.00002 -0.00543 0.00054 -0.00489 3.14117 D3 3.13853 -0.00002 0.00070 -0.00065 0.00005 3.13858 D4 -0.00001 -0.00002 -0.00174 -0.00009 -0.00183 -0.00184 D5 -0.00026 -0.00001 0.00405 -0.00197 0.00209 0.00183 D6 -3.14094 -0.00002 0.00264 -0.00029 0.00235 -3.13859 D7 -3.13694 -0.00001 0.00001 -0.00127 -0.00127 -3.13821 D8 0.00556 -0.00002 -0.00141 0.00040 -0.00100 0.00456 D9 2.10030 0.00014 0.00856 0.00646 0.01501 2.11531 D10 -0.02509 0.00003 0.00724 0.00527 0.01250 -0.01259 D11 -2.15880 0.00013 0.00841 0.00659 0.01501 -2.14379 D12 -1.04600 0.00014 0.01244 0.00580 0.01822 -1.02777 D13 3.11180 0.00003 0.01111 0.00461 0.01572 3.12751 D14 0.97809 0.00013 0.01229 0.00593 0.01822 0.99631 D15 -0.00170 0.00004 0.00016 0.00184 0.00201 0.00031 D16 3.13912 0.00004 0.00094 0.00031 0.00125 3.14038 D17 3.13655 0.00004 0.00283 0.00123 0.00406 3.14062 D18 -0.00581 0.00004 0.00361 -0.00030 0.00331 -0.00250 D19 -2.09863 -0.00009 -0.00371 -0.00660 -0.01031 -2.10894 D20 0.02511 -0.00001 -0.00470 -0.00514 -0.00983 0.01528 D21 2.16182 -0.00015 -0.00342 -0.00685 -0.01027 2.15154 D22 1.04616 -0.00009 -0.00626 -0.00602 -0.01227 1.03388 D23 -3.11328 0.00000 -0.00725 -0.00455 -0.01180 -3.12508 D24 -0.97658 -0.00014 -0.00598 -0.00626 -0.01224 -0.98882 D25 0.00084 -0.00003 0.00156 -0.00168 -0.00012 0.00072 D26 -3.13997 -0.00002 0.00176 -0.00208 -0.00032 -3.14028 D27 -3.13999 -0.00003 0.00078 -0.00015 0.00063 -3.13935 D28 0.00239 -0.00003 0.00098 -0.00054 0.00044 0.00283 D29 0.00032 -0.00001 -0.00048 -0.00032 -0.00080 -0.00048 D30 -3.14065 0.00000 -0.00041 -0.00039 -0.00081 -3.14146 D31 3.14112 -0.00001 -0.00068 0.00008 -0.00060 3.14052 D32 0.00015 0.00000 -0.00061 0.00000 -0.00061 -0.00046 D33 -0.00061 0.00003 -0.00234 0.00214 -0.00020 -0.00081 D34 3.14008 0.00004 -0.00093 0.00047 -0.00047 3.13962 D35 3.14037 0.00002 -0.00241 0.00222 -0.00019 3.14018 D36 -0.00213 0.00003 -0.00100 0.00054 -0.00046 -0.00259 D37 0.03478 -0.00003 -0.00869 -0.00724 -0.01592 0.01885 D38 -1.96029 0.00001 -0.00993 -0.00626 -0.01618 -1.97647 D39 2.02332 0.00002 -0.00958 -0.00638 -0.01596 2.00736 D40 -2.08534 0.00000 -0.01000 -0.00774 -0.01774 -2.10308 D41 2.20278 0.00004 -0.01124 -0.00676 -0.01800 2.18478 D42 -0.09679 0.00005 -0.01089 -0.00689 -0.01778 -0.11458 D43 2.15837 -0.00001 -0.01009 -0.00761 -0.01770 2.14067 D44 0.16330 0.00003 -0.01133 -0.00663 -0.01796 0.14534 D45 -2.13627 0.00004 -0.01098 -0.00675 -0.01774 -2.15402 D46 -0.03479 0.00002 0.00783 0.00719 0.01502 -0.01976 D47 1.95884 0.00003 0.00785 0.00656 0.01440 1.97324 D48 -2.02466 0.00002 0.00771 0.00657 0.01429 -2.01037 D49 2.08235 0.00003 0.00838 0.00747 0.01584 2.09819 D50 -2.20721 0.00004 0.00839 0.00684 0.01522 -2.19198 D51 0.09248 0.00003 0.00826 0.00685 0.01510 0.10759 D52 -2.16153 0.00003 0.00781 0.00773 0.01555 -2.14598 D53 -0.16791 0.00004 0.00782 0.00710 0.01493 -0.15298 D54 2.13178 0.00003 0.00769 0.00711 0.01481 2.14660 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.038511 0.001800 NO RMS Displacement 0.010454 0.001200 NO Predicted change in Energy=-7.002696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697381 -0.710889 -0.011744 2 6 0 0.696888 0.707789 -0.054329 3 6 0 1.901398 1.407876 -0.062756 4 6 0 3.110544 0.698072 -0.029194 5 6 0 3.111198 -0.697220 0.011453 6 6 0 1.902787 -1.408991 0.019882 7 6 0 -0.648526 -1.351336 -0.002522 8 6 0 -0.649800 1.346182 -0.085981 9 1 0 1.906133 2.495814 -0.096502 10 1 0 4.053762 1.243243 -0.034459 11 1 0 4.054946 -1.240878 0.037474 12 1 0 1.908708 -2.496960 0.049771 13 1 0 -0.781838 -2.035966 -0.865915 14 1 0 -0.782174 1.972365 -0.994011 15 16 0 -1.808990 -0.002483 -0.030009 16 8 0 -2.532384 0.033296 1.221624 17 8 0 -2.556548 -0.038676 -1.268100 18 1 0 -0.782336 -2.005564 0.884147 19 1 0 -0.784971 2.058002 0.753589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419317 0.000000 3 C 2.437504 1.393211 0.000000 4 C 2.794429 2.413806 1.402491 0.000000 5 C 2.413968 2.794150 2.429105 1.395884 0.000000 6 C 1.393323 2.437305 2.818079 2.429157 1.402480 7 C 1.490544 2.460248 3.757525 4.281517 3.816227 8 C 2.460071 1.490676 2.552049 3.816209 4.281366 9 H 3.428004 2.158955 1.088472 2.164951 3.414572 10 H 3.883869 3.399369 2.158836 1.089449 2.157760 11 H 3.399493 3.883592 3.415218 2.157746 1.089450 12 H 2.158970 3.427793 3.906464 3.414510 2.164837 13 H 2.161834 3.220791 4.439017 4.829669 4.209246 14 H 3.217730 2.160967 2.896108 4.208081 4.826592 15 S 2.604625 2.604708 3.969530 4.969164 4.969169 16 O 3.536437 3.537116 4.816380 5.817998 5.817919 17 O 3.552233 3.551802 4.839282 5.847531 5.847588 18 H 2.160640 3.229725 4.444168 4.826837 4.199163 19 H 3.232624 2.161415 2.881954 4.199666 4.829301 6 7 8 9 10 6 C 0.000000 7 C 2.552062 0.000000 8 C 3.757377 2.698809 0.000000 9 H 3.906541 4.619056 2.802598 0.000000 10 H 3.415259 5.370695 4.704970 2.486985 0.000000 11 H 2.158787 4.704939 5.370545 4.312565 2.485163 12 H 1.088396 2.802612 4.618889 4.994917 4.312479 13 H 2.895677 1.109927 3.473421 5.324868 5.901488 14 H 4.435151 3.471009 1.110922 2.882102 4.983837 15 S 3.969640 1.779561 1.779256 4.477505 5.993639 16 O 4.816130 2.639064 2.641519 5.244223 6.813151 17 O 4.839662 2.639188 2.636461 5.264200 6.845538 18 H 2.883182 1.110001 3.491836 5.334036 5.898002 19 H 4.447742 3.494841 1.108980 2.855936 4.969727 11 12 13 14 15 11 H 0.000000 12 H 2.486811 0.000000 13 H 4.984251 2.879242 0.000000 14 H 5.898019 5.320263 4.010378 0.000000 15 S 5.993657 4.477730 2.426692 2.425629 0.000000 16 O 6.813123 5.243924 3.421122 3.425239 1.446086 17 O 6.845559 5.264833 2.701947 2.695889 1.446728 18 H 4.970000 2.859960 1.750327 4.399023 2.429410 19 H 5.900867 5.338441 4.402656 1.749700 2.430688 16 17 18 19 16 O 0.000000 17 O 2.490882 0.000000 18 H 2.708045 3.413011 0.000000 19 H 2.715132 3.409073 4.065664 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 -0.698516 0.709728 -0.008954 2 6 0 -0.698691 -0.709589 -0.008091 3 6 0 -1.903572 -1.409042 -0.000027 4 6 0 -3.112423 -0.697977 0.006830 5 6 0 -3.112416 0.697905 0.004746 6 6 0 -1.903627 1.409035 -0.003658 7 6 0 0.647721 1.349527 -0.013818 8 6 0 0.647736 -1.349282 -0.014661 9 1 0 -1.908814 -2.497501 -0.000475 10 1 0 -4.055935 -1.242612 0.014385 11 1 0 -4.055939 1.242547 0.010241 12 1 0 -1.909025 2.497412 -0.007110 13 1 0 0.784968 2.007343 -0.897209 14 1 0 0.783448 -2.003030 -0.902548 15 16 0 1.807488 -0.000078 0.004758 16 8 0 2.525738 0.002136 1.259857 17 8 0 2.560121 -0.002152 -1.230783 18 1 0 0.778295 2.030528 0.852952 19 1 0 0.779052 -2.035131 0.846852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273865 0.6758205 0.5999750 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 340.9487453656 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000839 -0.000006 Ang= -0.10 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) = -0.101635876449 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9971 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 0.000161836 0.000036117 -0.000067516 2 6 -0.000068222 -0.000071257 0.000111918 3 6 0.000068921 -0.000078464 -0.000153689 4 6 -0.000116321 -0.000062429 0.000046358 5 6 -0.000108308 0.000067789 0.000022103 6 6 -0.000015975 0.000121250 -0.000102200 7 6 0.000001876 -0.000001133 0.000063896 8 6 0.000152680 0.000100616 -0.000585722 9 1 0.000007032 -0.000029522 0.000073597 10 1 -0.000028596 -0.000013961 -0.000032458 11 1 -0.000024995 0.000012253 -0.000027410 12 1 0.000000759 -0.000005162 0.000085628 13 1 0.000123408 -0.000053627 -0.000006238 14 1 0.000115429 -0.000060421 0.000268007 15 16 0.000011604 -0.000070858 -0.000236365 16 8 -0.000046392 0.000110933 0.000145174 17 8 -0.000009621 -0.000093391 0.000092921 18 1 -0.000089406 0.000084140 -0.000030877 19 1 -0.000135709 0.000007126 0.000332871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585722 RMS 0.000126683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273121 RMS 0.000068367 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.27D-05 DEPred=-7.00D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4270D+00 2.5224D-01 Trust test= 1.81D+00 RLast= 8.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.01034 0.01291 0.01637 0.02034 Eigenvalues --- 0.02071 0.02092 0.02117 0.02134 0.02137 Eigenvalues --- 0.02907 0.04579 0.05823 0.05976 0.06701 Eigenvalues --- 0.07959 0.08479 0.08612 0.09203 0.09354 Eigenvalues --- 0.10509 0.13582 0.15999 0.16000 0.16002 Eigenvalues --- 0.16013 0.22000 0.22551 0.23259 0.24086 Eigenvalues --- 0.24676 0.27422 0.27542 0.30891 0.32537 Eigenvalues --- 0.32647 0.32678 0.32795 0.34169 0.34876 Eigenvalues --- 0.34932 0.35027 0.35118 0.38510 0.41292 Eigenvalues --- 0.43750 0.45560 0.45896 0.72159 0.97568 Eigenvalues --- 0.98146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.44226394D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24955 -1.46117 0.05666 0.15625 -0.00129 Iteration 1 RMS(Cart)= 0.01062693 RMS(Int)= 0.00005589 Iteration 2 RMS(Cart)= 0.00007139 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68212 -0.00011 -0.00027 0.00016 -0.00010 2.68202 R2 2.63300 -0.00016 -0.00008 -0.00009 -0.00018 2.63282 R3 2.81672 -0.00004 -0.00018 0.00029 0.00011 2.81683 R4 2.63279 -0.00008 -0.00005 0.00010 0.00005 2.63284 R5 2.81697 -0.00008 -0.00070 0.00069 -0.00001 2.81696 R6 2.65032 -0.00016 0.00006 -0.00032 -0.00025 2.65007 R7 2.05691 -0.00003 -0.00007 -0.00002 -0.00009 2.05682 R8 2.63784 -0.00014 0.00012 -0.00038 -0.00026 2.63758 R9 2.05876 -0.00003 -0.00002 -0.00007 -0.00009 2.05867 R10 2.65030 -0.00015 0.00005 -0.00032 -0.00028 2.65003 R11 2.05876 -0.00003 0.00006 -0.00013 -0.00007 2.05869 R12 2.05677 0.00001 0.00027 -0.00017 0.00010 2.05687 R13 2.09746 0.00002 -0.00028 0.00007 -0.00021 2.09725 R14 3.36288 -0.00001 -0.00005 0.00007 0.00002 3.36291 R15 2.09760 -0.00006 0.00005 0.00007 0.00012 2.09771 R16 2.09934 -0.00027 -0.00098 -0.00016 -0.00114 2.09819 R17 3.36231 0.00006 0.00007 0.00026 0.00032 3.36263 R18 2.09567 0.00027 0.00131 0.00004 0.00136 2.09702 R19 2.73271 0.00015 -0.00004 0.00022 0.00018 2.73289 R20 2.73392 -0.00007 0.00023 -0.00023 0.00000 2.73392 A1 2.09646 0.00003 0.00020 -0.00004 0.00016 2.09662 A2 2.01457 0.00000 -0.00006 0.00000 -0.00007 2.01450 A3 2.17215 -0.00003 -0.00013 0.00004 -0.00008 2.17207 A4 2.09688 -0.00003 -0.00004 -0.00015 -0.00019 2.09669 A5 2.01420 0.00005 0.00032 -0.00004 0.00027 2.01446 A6 2.17210 -0.00001 -0.00028 0.00019 -0.00008 2.17203 A7 2.08393 -0.00001 -0.00004 0.00001 -0.00002 2.08391 A8 2.10157 0.00001 0.00009 0.00003 0.00012 2.10169 A9 2.09768 0.00000 -0.00006 -0.00004 -0.00009 2.09759 A10 2.10248 0.00002 0.00004 0.00007 0.00011 2.10259 A11 2.08638 -0.00001 -0.00009 0.00001 -0.00008 2.08631 A12 2.09432 -0.00001 0.00005 -0.00008 -0.00003 2.09429 A13 2.10257 0.00001 -0.00010 0.00012 0.00002 2.10260 A14 2.09429 0.00000 0.00010 -0.00010 -0.00001 2.09429 A15 2.08632 -0.00001 0.00000 -0.00002 -0.00002 2.08630 A16 2.08404 -0.00001 -0.00008 0.00000 -0.00008 2.08396 A17 2.10153 0.00001 -0.00004 0.00008 0.00004 2.10157 A18 2.09762 0.00001 0.00012 -0.00008 0.00004 2.09766 A19 1.94838 -0.00006 -0.00083 0.00020 -0.00063 1.94775 A20 1.83698 0.00001 0.00001 0.00010 0.00009 1.83708 A21 1.94662 0.00003 0.00062 -0.00022 0.00040 1.94702 A22 1.95756 0.00008 0.00245 -0.00026 0.00220 1.95976 A23 1.81661 0.00000 0.00008 -0.00001 0.00007 1.81667 A24 1.96110 -0.00007 -0.00234 0.00019 -0.00214 1.95896 A25 1.94593 -0.00005 0.00036 0.00042 0.00079 1.94671 A26 1.83723 -0.00002 -0.00002 -0.00006 -0.00011 1.83712 A27 1.94865 0.00008 -0.00019 -0.00032 -0.00050 1.94815 A28 1.95555 0.00011 0.00184 0.00060 0.00245 1.95800 A29 1.81572 0.00003 0.00047 0.00014 0.00060 1.81632 A30 1.96417 -0.00014 -0.00245 -0.00078 -0.00322 1.96095 A31 1.72154 -0.00003 0.00001 0.00010 0.00008 1.72162 A32 1.90879 0.00005 -0.00046 -0.00009 -0.00054 1.90825 A33 1.90839 -0.00002 0.00056 0.00013 0.00070 1.90909 A34 1.91175 -0.00008 -0.00084 -0.00089 -0.00173 1.91002 A35 1.90571 0.00010 0.00096 0.00073 0.00169 1.90740 A36 2.07469 -0.00001 -0.00018 0.00004 -0.00015 2.07454 D1 -0.00159 0.00001 -0.00227 0.00202 -0.00026 -0.00185 D2 3.14117 0.00002 -0.00437 0.00225 -0.00212 3.13906 D3 3.13858 -0.00003 0.00140 -0.00007 0.00133 3.13991 D4 -0.00184 -0.00003 -0.00069 0.00016 -0.00053 -0.00237 D5 0.00183 -0.00003 0.00055 -0.00047 0.00007 0.00190 D6 -3.13859 -0.00006 0.00067 -0.00250 -0.00183 -3.14043 D7 -3.13821 0.00002 -0.00347 0.00181 -0.00166 -3.13987 D8 0.00456 0.00000 -0.00335 -0.00022 -0.00357 0.00099 D9 2.11531 0.00011 0.01219 0.00238 0.01457 2.12988 D10 -0.01259 0.00004 0.00967 0.00252 0.01219 -0.00040 D11 -2.14379 0.00010 0.01215 0.00235 0.01451 -2.12929 D12 -1.02777 0.00006 0.01604 0.00019 0.01623 -1.01155 D13 3.12751 -0.00001 0.01352 0.00033 0.01385 3.14137 D14 0.99631 0.00005 0.01600 0.00016 0.01617 1.01247 D15 0.00031 0.00001 0.00248 -0.00216 0.00032 0.00063 D16 3.14038 0.00003 0.00200 0.00027 0.00227 -3.14053 D17 3.14062 0.00000 0.00478 -0.00242 0.00236 -3.14021 D18 -0.00250 0.00002 0.00430 0.00002 0.00431 0.00181 D19 -2.10894 -0.00009 -0.01108 -0.00369 -0.01477 -2.12371 D20 0.01528 0.00000 -0.00866 -0.00276 -0.01142 0.00386 D21 2.15154 -0.00014 -0.01178 -0.00393 -0.01571 2.13584 D22 1.03388 -0.00008 -0.01328 -0.00344 -0.01672 1.01716 D23 -3.12508 0.00001 -0.01086 -0.00251 -0.01337 -3.13845 D24 -0.98882 -0.00013 -0.01397 -0.00368 -0.01766 -1.00648 D25 0.00072 -0.00001 -0.00100 0.00080 -0.00021 0.00051 D26 -3.14028 -0.00001 -0.00156 0.00110 -0.00046 -3.14074 D27 -3.13935 -0.00004 -0.00053 -0.00163 -0.00216 -3.14151 D28 0.00283 -0.00004 -0.00108 -0.00133 -0.00241 0.00042 D29 -0.00048 0.00000 -0.00072 0.00074 0.00003 -0.00045 D30 -3.14146 0.00001 -0.00073 0.00016 -0.00058 3.14115 D31 3.14052 0.00000 -0.00016 0.00044 0.00028 3.14081 D32 -0.00046 0.00001 -0.00017 -0.00015 -0.00032 -0.00078 D33 -0.00081 0.00002 0.00093 -0.00090 0.00004 -0.00077 D34 3.13962 0.00005 0.00081 0.00113 0.00194 3.14156 D35 3.14018 0.00002 0.00095 -0.00031 0.00064 3.14082 D36 -0.00259 0.00004 0.00083 0.00171 0.00254 -0.00004 D37 0.01885 -0.00004 -0.01288 -0.00361 -0.01649 0.00237 D38 -1.97647 0.00006 -0.01180 -0.00264 -0.01443 -1.99090 D39 2.00736 0.00005 -0.01164 -0.00272 -0.01436 1.99300 D40 -2.10308 -0.00002 -0.01326 -0.00377 -0.01704 -2.12012 D41 2.18478 0.00008 -0.01218 -0.00280 -0.01498 2.16980 D42 -0.11458 0.00007 -0.01202 -0.00288 -0.01491 -0.12948 D43 2.14067 -0.00003 -0.01345 -0.00371 -0.01716 2.12351 D44 0.14534 0.00006 -0.01237 -0.00274 -0.01510 0.13024 D45 -2.15402 0.00006 -0.01221 -0.00282 -0.01503 -2.16905 D46 -0.01976 0.00002 0.01254 0.00370 0.01623 -0.00353 D47 1.97324 0.00004 0.01176 0.00335 0.01511 1.98835 D48 -2.01037 0.00003 0.01161 0.00327 0.01488 -1.99549 D49 2.09819 0.00000 0.01400 0.00451 0.01851 2.11670 D50 -2.19198 0.00002 0.01323 0.00417 0.01739 -2.17460 D51 0.10759 0.00001 0.01307 0.00408 0.01716 0.12475 D52 -2.14598 0.00002 0.01420 0.00457 0.01877 -2.12721 D53 -0.15298 0.00004 0.01342 0.00423 0.01765 -0.13533 D54 2.14660 0.00003 0.01327 0.00415 0.01742 2.16401 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.038327 0.001800 NO RMS Displacement 0.010627 0.001200 NO Predicted change in Energy=-5.043439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697507 -0.710706 -0.007892 2 6 0 0.696855 0.707916 -0.050522 3 6 0 1.901483 1.407782 -0.063684 4 6 0 3.110483 0.697773 -0.035220 5 6 0 3.111141 -0.697384 0.005332 6 6 0 1.902832 -1.408968 0.018733 7 6 0 -0.648450 -1.351124 0.004832 8 6 0 -0.649754 1.346596 -0.079433 9 1 0 1.906411 2.495734 -0.095348 10 1 0 4.053712 1.242776 -0.044633 11 1 0 4.054899 -1.241148 0.026830 12 1 0 1.908721 -2.496943 0.050357 13 1 0 -0.777902 -2.046872 -0.850076 14 1 0 -0.779051 1.984662 -0.978854 15 16 0 -1.809019 -0.002831 -0.040624 16 8 0 -2.549020 0.034045 1.201342 17 8 0 -2.540258 -0.040611 -1.288375 18 1 0 -0.785884 -1.993805 0.899433 19 1 0 -0.788527 2.046786 0.770217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419263 0.000000 3 C 2.437348 1.393239 0.000000 4 C 2.794103 2.413698 1.402357 0.000000 5 C 2.413707 2.794059 2.428943 1.395747 0.000000 6 C 1.393230 2.437289 2.817956 2.428928 1.402334 7 C 1.490603 2.460194 3.757448 4.281256 3.816005 8 C 2.460228 1.490672 2.552019 3.816059 4.281281 9 H 3.427879 2.159011 1.088423 2.164732 3.414310 10 H 3.883497 3.399205 2.158629 1.089402 2.157581 11 H 3.399214 3.883464 3.415000 2.157588 1.089413 12 H 2.158952 3.427815 3.906397 3.414347 2.164775 13 H 2.161352 3.225376 4.442088 4.828726 4.204461 14 H 3.223042 2.161059 2.890604 4.204165 4.826550 15 S 2.604770 2.604739 3.969658 4.969142 4.969153 16 O 3.543563 3.543582 4.826430 5.830917 5.831196 17 O 3.545671 3.545627 4.829780 5.834936 5.834667 18 H 2.161025 3.224938 4.440758 4.826991 4.203204 19 H 3.227617 2.161607 2.887883 4.203670 4.829382 6 7 8 9 10 6 C 0.000000 7 C 2.551976 0.000000 8 C 3.757455 2.699037 0.000000 9 H 3.906370 4.619054 2.802632 0.000000 10 H 3.414973 5.370390 4.704740 2.486640 0.000000 11 H 2.158615 4.704685 5.370425 4.312217 2.484952 12 H 1.088450 2.802516 4.619029 4.994803 4.312250 13 H 2.889305 1.109815 3.482232 5.330142 5.900424 14 H 4.438964 3.480253 1.110317 2.872888 4.977827 15 S 3.969708 1.779573 1.779426 4.477749 5.993593 16 O 4.826991 2.638655 2.640150 5.252826 6.827119 17 O 4.829284 2.639842 2.638161 5.256351 6.831868 18 H 2.889094 1.110062 3.483531 5.328602 5.898170 19 H 4.444140 3.485861 1.109698 2.865911 4.975710 11 12 13 14 15 11 H 0.000000 12 H 2.486695 0.000000 13 H 4.977360 2.869021 0.000000 14 H 5.897823 5.326178 4.033590 0.000000 15 S 5.993622 4.477774 2.428275 2.427187 0.000000 16 O 6.827689 5.253772 3.416927 3.419204 1.446181 17 O 6.831336 5.255395 2.706120 2.701737 1.446728 18 H 4.976053 2.869665 1.750333 4.399569 2.427856 19 H 5.901009 5.332806 4.402669 1.750199 2.428950 16 17 18 19 16 O 0.000000 17 O 2.490851 0.000000 18 H 2.704065 3.417499 0.000000 19 H 2.708566 3.415199 4.042657 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 -0.698706 0.709663 -0.000987 2 6 0 -0.698701 -0.709600 -0.000747 3 6 0 -1.903673 -1.408996 0.000920 4 6 0 -3.112369 -0.697902 0.001586 5 6 0 -3.112384 0.697845 -0.000023 6 6 0 -1.903727 1.408959 -0.001785 7 6 0 0.647557 1.349561 -0.000555 8 6 0 0.647649 -1.349474 -0.003293 9 1 0 -1.909102 -2.497405 0.002104 10 1 0 -4.055870 -1.242511 0.003693 11 1 0 -4.055908 1.242439 0.000092 12 1 0 -1.909114 2.497395 -0.003068 13 1 0 0.781903 2.019109 -0.875397 14 1 0 0.781255 -2.014475 -0.882341 15 16 0 1.807522 -0.000017 0.000820 16 8 0 2.540998 0.000303 1.247196 17 8 0 2.545297 -0.000277 -1.243652 18 1 0 0.780708 2.018909 0.874936 19 1 0 0.781550 -2.023742 0.867833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274966 0.6757982 0.5999529 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 340.9487328998 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 -0.000778 -0.000006 Ang= -0.10 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) = -0.101644105511 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9971 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 -0.000015457 0.000042838 -0.000082291 2 6 -0.000053953 -0.000001322 -0.000009735 3 6 -0.000035511 -0.000023650 0.000025820 4 6 -0.000012310 0.000031729 0.000029637 5 6 0.000006260 -0.000027584 -0.000033784 6 6 -0.000046924 -0.000008867 0.000093910 7 6 0.000015875 0.000031954 0.000076986 8 6 0.000072429 0.000035390 -0.000132707 9 1 -0.000010869 -0.000001753 -0.000022539 10 1 0.000009286 0.000005049 -0.000021415 11 1 0.000006057 -0.000003082 -0.000003981 12 1 -0.000001482 0.000010886 0.000001150 13 1 0.000001904 0.000002769 -0.000036094 14 1 0.000046988 -0.000032815 0.000106396 15 16 -0.000002720 -0.000045473 -0.000386911 16 8 -0.000074835 0.000066079 0.000174526 17 8 0.000095701 -0.000054230 0.000187612 18 1 0.000013848 0.000010499 -0.000041842 19 1 -0.000014287 -0.000038418 0.000075261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386911 RMS 0.000075733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208764 RMS 0.000037655 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -8.23D-06 DEPred=-5.04D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 1.4270D+00 2.6084D-01 Trust test= 1.63D+00 RLast= 8.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00915 0.01303 0.01727 0.01933 Eigenvalues --- 0.02071 0.02095 0.02113 0.02129 0.02171 Eigenvalues --- 0.02753 0.04443 0.05772 0.05941 0.06039 Eigenvalues --- 0.07976 0.08473 0.08609 0.09202 0.09361 Eigenvalues --- 0.10123 0.13336 0.16000 0.16000 0.16004 Eigenvalues --- 0.16019 0.22001 0.22544 0.23260 0.24050 Eigenvalues --- 0.24667 0.27402 0.27502 0.30919 0.31549 Eigenvalues --- 0.32651 0.32715 0.32833 0.34221 0.34876 Eigenvalues --- 0.34932 0.35035 0.35121 0.38695 0.41288 Eigenvalues --- 0.43777 0.45545 0.45880 0.72269 0.97524 Eigenvalues --- 0.98605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.10281262D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18158 -0.04676 -0.34529 0.27308 -0.06261 Iteration 1 RMS(Cart)= 0.00195931 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68202 -0.00006 -0.00006 -0.00003 -0.00010 2.68192 R2 2.63282 -0.00003 0.00000 -0.00002 -0.00001 2.63281 R3 2.81683 -0.00005 0.00008 -0.00017 -0.00009 2.81674 R4 2.63284 -0.00005 0.00005 -0.00008 -0.00003 2.63281 R5 2.81696 -0.00011 -0.00008 -0.00018 -0.00027 2.81669 R6 2.65007 0.00000 0.00005 -0.00004 0.00000 2.65007 R7 2.05682 0.00000 -0.00002 0.00002 0.00000 2.05682 R8 2.63758 0.00003 0.00007 0.00002 0.00008 2.63766 R9 2.05867 0.00001 0.00002 0.00001 0.00003 2.05870 R10 2.65003 0.00001 0.00005 -0.00001 0.00004 2.65007 R11 2.05869 0.00001 0.00002 -0.00001 0.00002 2.05871 R12 2.05687 -0.00001 0.00005 -0.00006 -0.00001 2.05686 R13 2.09725 0.00003 0.00007 0.00002 0.00009 2.09734 R14 3.36291 -0.00004 -0.00006 -0.00006 -0.00011 3.36279 R15 2.09771 -0.00004 -0.00014 0.00001 -0.00014 2.09758 R16 2.09819 -0.00011 -0.00045 -0.00013 -0.00058 2.09762 R17 3.36263 0.00000 0.00018 -0.00004 0.00013 3.36276 R18 2.09702 0.00004 0.00045 -0.00009 0.00036 2.09738 R19 2.73289 0.00019 0.00009 0.00018 0.00027 2.73315 R20 2.73392 -0.00021 -0.00004 -0.00022 -0.00026 2.73366 A1 2.09662 0.00002 0.00011 -0.00002 0.00008 2.09670 A2 2.01450 0.00001 -0.00007 0.00006 0.00000 2.01450 A3 2.17207 -0.00003 -0.00004 -0.00004 -0.00008 2.17198 A4 2.09669 0.00001 -0.00006 0.00005 -0.00002 2.09668 A5 2.01446 0.00001 0.00008 -0.00001 0.00008 2.01455 A6 2.17203 -0.00002 -0.00002 -0.00004 -0.00006 2.17196 A7 2.08391 0.00000 0.00002 -0.00001 0.00001 2.08392 A8 2.10169 -0.00001 -0.00001 -0.00005 -0.00007 2.10162 A9 2.09759 0.00001 0.00000 0.00006 0.00005 2.09764 A10 2.10259 -0.00001 0.00001 -0.00001 0.00000 2.10258 A11 2.08631 0.00001 -0.00001 0.00001 0.00000 2.08631 A12 2.09429 0.00001 0.00001 0.00000 0.00000 2.09429 A13 2.10260 -0.00002 -0.00003 0.00000 -0.00003 2.10257 A14 2.09429 0.00001 0.00002 -0.00001 0.00001 2.09429 A15 2.08630 0.00001 0.00001 0.00001 0.00002 2.08633 A16 2.08396 -0.00001 -0.00004 -0.00001 -0.00004 2.08392 A17 2.10157 0.00000 0.00002 0.00001 0.00002 2.10159 A18 2.09766 0.00000 0.00002 0.00000 0.00002 2.09768 A19 1.94775 0.00001 -0.00054 0.00019 -0.00035 1.94740 A20 1.83708 0.00000 0.00003 -0.00005 0.00000 1.83707 A21 1.94702 -0.00002 0.00053 -0.00031 0.00021 1.94723 A22 1.95976 -0.00001 0.00048 -0.00033 0.00014 1.95989 A23 1.81667 0.00000 0.00002 0.00004 0.00007 1.81674 A24 1.95896 0.00002 -0.00052 0.00046 -0.00006 1.95890 A25 1.94671 -0.00003 -0.00004 0.00029 0.00024 1.94696 A26 1.83712 0.00000 -0.00005 -0.00001 -0.00004 1.83707 A27 1.94815 0.00001 0.00006 -0.00047 -0.00042 1.94773 A28 1.95800 0.00004 0.00108 0.00010 0.00117 1.95918 A29 1.81632 0.00001 0.00030 0.00007 0.00037 1.81669 A30 1.96095 -0.00004 -0.00135 0.00003 -0.00133 1.95961 A31 1.72162 -0.00002 -0.00006 0.00001 -0.00003 1.72159 A32 1.90825 0.00003 0.00000 0.00012 0.00012 1.90837 A33 1.90909 -0.00003 0.00010 -0.00020 -0.00010 1.90899 A34 1.91002 -0.00005 -0.00082 -0.00020 -0.00102 1.90900 A35 1.90740 0.00006 0.00079 0.00019 0.00097 1.90837 A36 2.07454 0.00000 -0.00002 0.00006 0.00005 2.07459 D1 -0.00185 0.00001 0.00054 0.00054 0.00108 -0.00077 D2 3.13906 0.00002 0.00059 0.00065 0.00124 3.14030 D3 3.13991 -0.00001 0.00038 0.00068 0.00106 3.14096 D4 -0.00237 -0.00001 0.00043 0.00079 0.00122 -0.00116 D5 0.00190 -0.00003 -0.00109 -0.00054 -0.00163 0.00028 D6 -3.14043 -0.00001 -0.00105 0.00023 -0.00082 -3.14125 D7 -3.13987 0.00000 -0.00091 -0.00069 -0.00160 -3.14147 D8 0.00099 0.00002 -0.00087 0.00008 -0.00080 0.00019 D9 2.12988 0.00001 0.00116 -0.00026 0.00091 2.13078 D10 -0.00040 0.00001 0.00087 0.00007 0.00094 0.00055 D11 -2.12929 0.00001 0.00118 -0.00028 0.00090 -2.12839 D12 -1.01155 -0.00002 0.00099 -0.00011 0.00088 -1.01066 D13 3.14137 -0.00001 0.00070 0.00022 0.00092 -3.14090 D14 1.01247 -0.00002 0.00101 -0.00013 0.00087 1.01335 D15 0.00063 0.00001 0.00033 -0.00028 0.00005 0.00068 D16 -3.14053 -0.00001 0.00049 -0.00086 -0.00037 -3.14091 D17 -3.14021 0.00000 0.00028 -0.00040 -0.00012 -3.14033 D18 0.00181 -0.00002 0.00043 -0.00098 -0.00055 0.00126 D19 -2.12371 -0.00003 -0.00276 -0.00150 -0.00426 -2.12797 D20 0.00386 0.00000 -0.00149 -0.00123 -0.00272 0.00114 D21 2.13584 -0.00004 -0.00314 -0.00147 -0.00461 2.13122 D22 1.01716 -0.00003 -0.00270 -0.00139 -0.00409 1.01307 D23 -3.13845 0.00000 -0.00144 -0.00111 -0.00255 -3.14101 D24 -1.00648 -0.00004 -0.00309 -0.00136 -0.00445 -1.01092 D25 0.00051 -0.00001 -0.00065 0.00002 -0.00063 -0.00012 D26 -3.14074 -0.00002 -0.00078 -0.00026 -0.00104 3.14140 D27 -3.14151 0.00001 -0.00081 0.00061 -0.00020 3.14147 D28 0.00042 0.00000 -0.00093 0.00032 -0.00061 -0.00020 D29 -0.00045 0.00000 0.00010 -0.00003 0.00008 -0.00037 D30 3.14115 0.00000 -0.00005 0.00008 0.00003 3.14118 D31 3.14081 0.00001 0.00023 0.00026 0.00049 3.14130 D32 -0.00078 0.00001 0.00008 0.00037 0.00044 -0.00034 D33 -0.00077 0.00002 0.00077 0.00029 0.00106 0.00029 D34 3.14156 0.00001 0.00074 -0.00048 0.00025 -3.14137 D35 3.14082 0.00002 0.00092 0.00018 0.00111 -3.14126 D36 -0.00004 0.00000 0.00089 -0.00059 0.00030 0.00026 D37 0.00237 -0.00001 -0.00153 -0.00070 -0.00224 0.00013 D38 -1.99090 0.00005 -0.00060 -0.00053 -0.00113 -1.99204 D39 1.99300 0.00004 -0.00065 -0.00055 -0.00120 1.99179 D40 -2.12012 -0.00002 -0.00117 -0.00072 -0.00188 -2.12200 D41 2.16980 0.00004 -0.00023 -0.00054 -0.00078 2.16902 D42 -0.12948 0.00003 -0.00028 -0.00057 -0.00085 -0.13033 D43 2.12351 -0.00003 -0.00117 -0.00086 -0.00202 2.12148 D44 0.13024 0.00003 -0.00023 -0.00068 -0.00091 0.12932 D45 -2.16905 0.00002 -0.00028 -0.00071 -0.00099 -2.17003 D46 -0.00353 0.00001 0.00175 0.00109 0.00284 -0.00070 D47 1.98835 0.00002 0.00145 0.00117 0.00262 1.99098 D48 -1.99549 0.00002 0.00140 0.00125 0.00265 -1.99284 D49 2.11670 0.00000 0.00228 0.00150 0.00378 2.12048 D50 -2.17460 0.00001 0.00198 0.00158 0.00356 -2.17103 D51 0.12475 0.00001 0.00194 0.00165 0.00359 0.12833 D52 -2.12721 0.00001 0.00249 0.00166 0.00415 -2.12306 D53 -0.13533 0.00002 0.00219 0.00174 0.00394 -0.13139 D54 2.16401 0.00003 0.00215 0.00182 0.00396 2.16797 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007904 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy=-6.492431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697463 -0.710626 -0.007184 2 6 0 0.696784 0.707933 -0.050198 3 6 0 1.901400 1.407763 -0.064403 4 6 0 3.110418 0.697753 -0.036670 5 6 0 3.111087 -0.697417 0.004953 6 6 0 1.902739 -1.408939 0.020081 7 6 0 -0.648436 -1.351062 0.005244 8 6 0 -0.649664 1.346664 -0.078115 9 1 0 1.906256 2.495694 -0.096718 10 1 0 4.053662 1.242726 -0.047889 11 1 0 4.054858 -1.241198 0.025897 12 1 0 1.908580 -2.496877 0.052772 13 1 0 -0.776875 -2.047692 -0.849161 14 1 0 -0.778310 1.987829 -0.975044 15 16 0 -1.808977 -0.002907 -0.042600 16 8 0 -2.551141 0.034537 1.198222 17 8 0 -2.537987 -0.041273 -1.291476 18 1 0 -0.786706 -1.992791 0.900309 19 1 0 -0.788974 2.043558 0.774399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419211 0.000000 3 C 2.437275 1.393220 0.000000 4 C 2.794056 2.413693 1.402358 0.000000 5 C 2.413691 2.794085 2.428979 1.395791 0.000000 6 C 1.393224 2.437296 2.817969 2.428963 1.402355 7 C 1.490556 2.460111 3.757343 4.281165 3.815922 8 C 2.460127 1.490530 2.551832 3.815890 4.281171 9 H 3.427780 2.158952 1.088421 2.164764 3.414369 10 H 3.883466 3.399211 2.158643 1.089418 2.157637 11 H 3.399221 3.883499 3.415045 2.157641 1.089422 12 H 2.158956 3.427807 3.906405 3.414392 2.164802 13 H 2.161098 3.225443 4.441753 4.827904 4.203452 14 H 3.224333 2.160874 2.889046 4.203218 4.826837 15 S 2.604681 2.604647 3.969554 4.969044 4.969068 16 O 3.544249 3.544154 4.827534 5.832500 5.832708 17 O 3.544796 3.544830 4.828412 5.833110 5.832949 18 H 2.161077 3.224612 4.440761 4.827477 4.203862 19 H 3.225817 2.161326 2.888933 4.204078 4.828609 6 7 8 9 10 6 C 0.000000 7 C 2.551874 0.000000 8 C 3.757360 2.699014 0.000000 9 H 3.906381 4.618914 2.802382 0.000000 10 H 3.415028 5.370314 4.704571 2.486697 0.000000 11 H 2.158655 4.704622 5.370324 4.312295 2.485020 12 H 1.088445 2.802406 4.618935 4.994809 4.312324 13 H 2.888584 1.109864 3.483152 5.329888 5.899405 14 H 4.440308 3.482244 1.110011 2.869891 4.976218 15 S 3.969595 1.779513 1.779496 4.477598 5.993509 16 O 4.827907 2.638820 2.639380 5.253812 6.829050 17 O 4.828119 2.639589 2.639010 5.254992 6.829714 18 H 2.889429 1.109990 3.482536 5.328471 5.898882 19 H 4.442302 3.483503 1.109887 2.868368 4.976807 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.976124 2.868261 0.000000 14 H 5.898137 5.328075 4.037484 0.000000 15 S 5.993548 4.477635 2.428357 2.427912 0.000000 16 O 6.829427 5.254448 3.416939 3.417801 1.446323 17 O 6.829414 5.254422 2.706080 2.704413 1.446589 18 H 4.976971 2.870016 1.750359 4.400269 2.427706 19 H 5.900219 5.330393 4.401638 1.750363 2.428150 16 17 18 19 16 O 0.000000 17 O 2.490887 0.000000 18 H 2.704079 3.417503 0.000000 19 H 2.705739 3.416637 4.038313 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 -0.698667 0.709613 0.000192 2 6 0 -0.698636 -0.709598 0.000245 3 6 0 -1.903592 -1.408987 0.000664 4 6 0 -3.112301 -0.697910 0.000197 5 6 0 -3.112329 0.697881 -0.000537 6 6 0 -1.903638 1.408982 -0.000366 7 6 0 0.647543 1.349516 0.000576 8 6 0 0.647547 -1.349497 -0.000880 9 1 0 -1.908949 -2.497394 0.001348 10 1 0 -4.055809 -1.242541 0.000338 11 1 0 -4.055861 1.242478 -0.001288 12 1 0 -1.908980 2.497414 -0.000734 13 1 0 0.781095 2.019839 -0.873855 14 1 0 0.780704 -2.017644 -0.877221 15 16 0 1.807488 0.000000 0.000037 16 8 0 2.542821 -0.000112 1.245483 17 8 0 2.543352 0.000118 -1.245404 18 1 0 0.781308 2.018049 0.876503 19 1 0 0.781750 -2.020263 0.873140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275028 0.6758307 0.5999810 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 340.9526636528 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000099 0.000002 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) = -0.101645027765 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9971 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 0.000007618 0.000010601 -0.000014413 2 6 0.000024885 -0.000014737 -0.000002203 3 6 0.000006567 -0.000016783 0.000000311 4 6 -0.000010312 0.000001428 0.000004231 5 6 -0.000010712 -0.000001322 0.000000286 6 6 -0.000003945 0.000007254 0.000004710 7 6 0.000002747 0.000007792 0.000039028 8 6 -0.000013634 0.000011507 -0.000011882 9 1 -0.000002924 0.000001544 -0.000011550 10 1 0.000001235 -0.000001389 0.000000417 11 1 -0.000001425 0.000002264 0.000007082 12 1 -0.000000159 0.000010690 0.000002863 13 1 -0.000018805 0.000006493 -0.000021075 14 1 -0.000006334 0.000000427 0.000020107 15 16 -0.000020479 -0.000012195 -0.000211157 16 8 -0.000051387 0.000024259 0.000087638 17 8 0.000070220 -0.000017664 0.000108973 18 1 0.000016983 -0.000011217 -0.000015682 19 1 0.000009861 -0.000008953 0.000012316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211157 RMS 0.000037396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128998 RMS 0.000017511 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -9.22D-07 DEPred=-6.49D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.57D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00714 0.01336 0.01688 0.01947 Eigenvalues --- 0.02074 0.02099 0.02107 0.02130 0.02273 Eigenvalues --- 0.02619 0.04500 0.05788 0.05951 0.06134 Eigenvalues --- 0.07978 0.08490 0.08610 0.09201 0.09349 Eigenvalues --- 0.10357 0.12505 0.16000 0.16001 0.16003 Eigenvalues --- 0.16017 0.22001 0.22550 0.23262 0.24063 Eigenvalues --- 0.24662 0.27359 0.27530 0.31055 0.31640 Eigenvalues --- 0.32652 0.32706 0.32911 0.34580 0.34877 Eigenvalues --- 0.34936 0.35048 0.35120 0.38946 0.41286 Eigenvalues --- 0.43941 0.45596 0.45874 0.68814 0.94380 Eigenvalues --- 0.97587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.40251589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57648 -0.50989 -0.37385 0.43043 -0.12317 Iteration 1 RMS(Cart)= 0.00071500 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00002 -0.00001 -0.00006 -0.00006 2.68186 R2 2.63281 -0.00002 -0.00003 0.00000 -0.00003 2.63278 R3 2.81674 0.00000 -0.00004 0.00004 0.00000 2.81674 R4 2.63281 -0.00001 -0.00003 0.00002 -0.00001 2.63279 R5 2.81669 0.00001 0.00000 0.00004 0.00004 2.81673 R6 2.65007 -0.00001 -0.00007 0.00005 -0.00002 2.65005 R7 2.05682 0.00000 0.00001 0.00001 0.00001 2.05683 R8 2.63766 -0.00001 -0.00005 0.00005 0.00000 2.63767 R9 2.05870 0.00000 0.00000 0.00001 0.00001 2.05871 R10 2.65007 -0.00001 -0.00006 0.00004 -0.00002 2.65005 R11 2.05871 0.00000 -0.00002 0.00002 0.00000 2.05871 R12 2.05686 -0.00001 -0.00007 0.00002 -0.00004 2.05682 R13 2.09734 0.00001 0.00006 0.00003 0.00009 2.09742 R14 3.36279 0.00000 -0.00004 0.00001 -0.00003 3.36276 R15 2.09758 -0.00001 -0.00003 -0.00003 -0.00006 2.09752 R16 2.09762 -0.00002 -0.00014 -0.00003 -0.00016 2.09746 R17 3.36276 0.00000 0.00004 0.00000 0.00004 3.36280 R18 2.09738 0.00000 -0.00003 0.00010 0.00007 2.09746 R19 2.73315 0.00010 0.00016 0.00005 0.00020 2.73336 R20 2.73366 -0.00013 -0.00018 -0.00006 -0.00025 2.73341 A1 2.09670 0.00000 -0.00001 0.00000 -0.00001 2.09670 A2 2.01450 0.00001 0.00003 0.00000 0.00003 2.01452 A3 2.17198 0.00000 -0.00002 0.00000 -0.00002 2.17196 A4 2.09668 0.00000 -0.00001 0.00002 0.00001 2.09669 A5 2.01455 0.00000 -0.00001 -0.00001 -0.00002 2.01453 A6 2.17196 0.00000 0.00001 0.00000 0.00001 2.17197 A7 2.08392 0.00000 0.00000 0.00000 0.00001 2.08393 A8 2.10162 0.00000 -0.00003 -0.00001 -0.00004 2.10158 A9 2.09764 0.00000 0.00003 0.00000 0.00003 2.09768 A10 2.10258 0.00000 0.00000 -0.00002 -0.00002 2.10256 A11 2.08631 0.00000 0.00001 0.00002 0.00003 2.08634 A12 2.09429 0.00000 -0.00001 0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00002 -0.00002 0.00000 2.10256 A14 2.09429 0.00000 -0.00002 0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08392 0.00000 -0.00001 0.00002 0.00001 2.08393 A17 2.10159 0.00000 0.00002 -0.00003 -0.00001 2.10159 A18 2.09768 0.00000 -0.00001 0.00001 0.00000 2.09767 A19 1.94740 0.00001 0.00005 -0.00008 -0.00003 1.94736 A20 1.83707 0.00000 0.00000 0.00002 0.00001 1.83708 A21 1.94723 -0.00001 -0.00012 0.00015 0.00002 1.94726 A22 1.95989 -0.00002 -0.00029 -0.00009 -0.00038 1.95951 A23 1.81674 0.00000 0.00003 -0.00002 0.00000 1.81674 A24 1.95890 0.00002 0.00035 0.00003 0.00038 1.95928 A25 1.94696 0.00000 0.00019 0.00009 0.00028 1.94723 A26 1.83707 0.00000 -0.00002 0.00003 0.00001 1.83708 A27 1.94773 0.00000 -0.00029 -0.00004 -0.00033 1.94740 A28 1.95918 0.00000 0.00026 -0.00001 0.00025 1.95943 A29 1.81669 0.00000 0.00010 -0.00002 0.00008 1.81677 A30 1.95961 0.00000 -0.00024 -0.00005 -0.00028 1.95933 A31 1.72159 0.00000 0.00001 -0.00003 -0.00002 1.72157 A32 1.90837 0.00001 0.00010 0.00012 0.00022 1.90859 A33 1.90899 -0.00001 -0.00012 -0.00011 -0.00024 1.90875 A34 1.90900 -0.00002 -0.00037 0.00002 -0.00035 1.90865 A35 1.90837 0.00002 0.00032 -0.00001 0.00032 1.90869 A36 2.07459 0.00000 0.00005 0.00000 0.00005 2.07464 D1 -0.00077 0.00001 0.00087 -0.00019 0.00068 -0.00009 D2 3.14030 0.00000 0.00111 0.00007 0.00118 3.14147 D3 3.14096 0.00000 0.00040 0.00008 0.00048 3.14145 D4 -0.00116 0.00000 0.00064 0.00034 0.00098 -0.00017 D5 0.00028 0.00000 -0.00065 0.00035 -0.00030 -0.00003 D6 -3.14125 -0.00001 -0.00051 0.00002 -0.00048 3.14146 D7 -3.14147 0.00001 -0.00014 0.00005 -0.00009 -3.14156 D8 0.00019 0.00000 0.00001 -0.00028 -0.00027 -0.00008 D9 2.13078 -0.00001 -0.00055 -0.00037 -0.00093 2.12986 D10 0.00055 0.00000 -0.00022 -0.00023 -0.00045 0.00010 D11 -2.12839 -0.00001 -0.00057 -0.00036 -0.00093 -2.12932 D12 -1.01066 -0.00002 -0.00104 -0.00008 -0.00113 -1.01179 D13 -3.14090 0.00000 -0.00071 0.00006 -0.00065 -3.14155 D14 1.01335 -0.00002 -0.00106 -0.00007 -0.00113 1.01222 D15 0.00068 -0.00001 -0.00056 0.00002 -0.00054 0.00014 D16 -3.14091 -0.00001 -0.00049 0.00002 -0.00047 -3.14137 D17 -3.14033 -0.00001 -0.00082 -0.00027 -0.00109 -3.14142 D18 0.00126 -0.00001 -0.00075 -0.00027 -0.00101 0.00025 D19 -2.12797 0.00000 -0.00112 -0.00033 -0.00145 -2.12943 D20 0.00114 0.00000 -0.00071 -0.00028 -0.00099 0.00015 D21 2.13122 0.00000 -0.00118 -0.00034 -0.00152 2.12971 D22 1.01307 0.00000 -0.00087 -0.00006 -0.00093 1.01214 D23 -3.14101 0.00000 -0.00046 0.00000 -0.00046 -3.14147 D24 -1.01092 0.00000 -0.00093 -0.00006 -0.00099 -1.01192 D25 -0.00012 0.00000 0.00005 -0.00001 0.00004 -0.00007 D26 3.14140 0.00000 -0.00007 0.00021 0.00014 3.14154 D27 3.14147 0.00000 -0.00002 -0.00001 -0.00003 3.14144 D28 -0.00020 0.00000 -0.00014 0.00021 0.00006 -0.00014 D29 -0.00037 0.00000 0.00016 0.00017 0.00033 -0.00005 D30 3.14118 0.00000 0.00011 0.00025 0.00036 3.14154 D31 3.14130 0.00000 0.00028 -0.00005 0.00023 3.14153 D32 -0.00034 0.00000 0.00023 0.00004 0.00027 -0.00007 D33 0.00029 -0.00001 0.00015 -0.00034 -0.00019 0.00010 D34 -3.14137 0.00000 0.00000 -0.00002 -0.00002 -3.14139 D35 -3.14126 -0.00001 0.00019 -0.00042 -0.00023 -3.14149 D36 0.00026 0.00000 0.00005 -0.00010 -0.00005 0.00021 D37 0.00013 0.00000 -0.00018 0.00005 -0.00013 -0.00001 D38 -1.99204 0.00001 0.00019 0.00000 0.00019 -1.99184 D39 1.99179 0.00001 0.00014 -0.00001 0.00013 1.99193 D40 -2.12200 -0.00001 -0.00007 0.00019 0.00012 -2.12188 D41 2.16902 0.00001 0.00030 0.00015 0.00045 2.16947 D42 -0.13033 0.00000 0.00025 0.00013 0.00039 -0.12994 D43 2.12148 -0.00001 -0.00014 0.00026 0.00012 2.12160 D44 0.12932 0.00001 0.00023 0.00021 0.00044 0.12977 D45 -2.17003 0.00000 0.00019 0.00020 0.00039 -2.16965 D46 -0.00070 0.00000 0.00050 0.00012 0.00062 -0.00008 D47 1.99098 0.00001 0.00049 0.00025 0.00074 1.99171 D48 -1.99284 0.00001 0.00052 0.00026 0.00078 -1.99206 D49 2.12048 0.00000 0.00086 0.00024 0.00110 2.12158 D50 -2.17103 0.00001 0.00085 0.00037 0.00122 -2.16981 D51 0.12833 0.00001 0.00088 0.00038 0.00127 0.12960 D52 -2.12306 0.00000 0.00100 0.00018 0.00118 -2.12188 D53 -0.13139 0.00001 0.00100 0.00030 0.00130 -0.13009 D54 2.16797 0.00001 0.00103 0.00032 0.00135 2.16932 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002984 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-1.051177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697460 -0.710598 -0.007360 2 6 0 0.696804 0.707919 -0.050669 3 6 0 1.901419 1.407726 -0.065316 4 6 0 3.110426 0.697743 -0.037071 5 6 0 3.111067 -0.697403 0.005443 6 6 0 1.902711 -1.408896 0.020570 7 6 0 -0.648431 -1.351051 0.004883 8 6 0 -0.649670 1.346678 -0.077714 9 1 0 1.906238 2.495643 -0.098297 10 1 0 4.053689 1.242688 -0.048504 11 1 0 4.054829 -1.241168 0.027122 12 1 0 1.908532 -2.496792 0.053942 13 1 0 -0.776972 -2.047167 -0.849985 14 1 0 -0.778705 1.988855 -0.973758 15 16 0 -1.808992 -0.002925 -0.042748 16 8 0 -2.551250 0.034674 1.198140 17 8 0 -2.537833 -0.041445 -1.291566 18 1 0 -0.786573 -1.993331 0.899534 19 1 0 -0.788571 2.042526 0.775771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437247 1.393213 0.000000 4 C 2.794049 2.413681 1.402345 0.000000 5 C 2.413677 2.794055 2.428955 1.395794 0.000000 6 C 1.393209 2.437251 2.817932 2.428956 1.402346 7 C 1.490554 2.460102 3.757328 4.281159 3.815898 8 C 2.460100 1.490550 2.551850 3.815900 4.281160 9 H 3.427739 2.158925 1.088428 2.164778 3.414370 10 H 3.883465 3.399215 2.158654 1.089423 2.157638 11 H 3.399209 3.883468 3.415019 2.157635 1.089420 12 H 2.158922 3.427740 3.906346 3.414365 2.164773 13 H 2.161107 3.225123 4.441370 4.827755 4.203626 14 H 3.224908 2.161022 2.888951 4.203533 4.827540 15 S 2.604679 2.604684 3.969584 4.969069 4.969065 16 O 3.544400 3.544381 4.827821 5.832665 5.832692 17 O 3.544584 3.544609 4.828120 5.832923 5.832888 18 H 2.161068 3.224910 4.441107 4.827599 4.203621 19 H 3.225100 2.161138 2.889021 4.203728 4.827815 6 7 8 9 10 6 C 0.000000 7 C 2.551846 0.000000 8 C 3.757326 2.698994 0.000000 9 H 3.906350 4.618878 2.802358 0.000000 10 H 3.415023 5.370314 4.704599 2.486750 0.000000 11 H 2.158654 4.704596 5.370312 4.312300 2.485007 12 H 1.088423 2.802354 4.618874 4.994757 4.312298 13 H 2.888937 1.109909 3.482929 5.329332 5.899221 14 H 4.441103 3.482769 1.109925 2.869178 4.976434 15 S 3.969573 1.779498 1.779517 4.477596 5.993548 16 O 4.827870 2.639094 2.639160 5.254171 6.829249 17 O 4.828049 2.639259 2.639220 5.254567 6.829522 18 H 2.889012 1.109959 3.482732 5.328958 5.899046 19 H 4.441356 3.482854 1.109926 2.869025 4.976611 11 12 13 14 15 11 H 0.000000 12 H 2.486746 0.000000 13 H 4.976470 2.869003 0.000000 14 H 5.898971 5.329018 4.037919 0.000000 15 S 5.993541 4.477578 2.428090 2.428057 0.000000 16 O 6.829300 5.254252 3.417153 3.417291 1.446431 17 O 6.829456 5.254454 2.705281 2.705116 1.446458 18 H 4.976548 2.869162 1.750374 4.400806 2.427952 19 H 5.899292 5.329241 4.401001 1.750380 2.427984 16 17 18 19 16 O 0.000000 17 O 2.490906 0.000000 18 H 2.704820 3.417264 0.000000 19 H 2.704977 3.417125 4.037755 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 -0.698657 0.709584 -0.000018 2 6 0 -0.698659 -0.709594 -0.000009 3 6 0 -1.903616 -1.408965 0.000087 4 6 0 -3.112312 -0.697891 0.000004 5 6 0 -3.112306 0.697903 -0.000086 6 6 0 -1.903604 1.408967 -0.000039 7 6 0 0.647549 1.349490 0.000070 8 6 0 0.647541 -1.349504 -0.000145 9 1 0 -1.908939 -2.497380 0.000299 10 1 0 -4.055841 -1.242495 0.000024 11 1 0 -4.055830 1.242512 -0.000202 12 1 0 -1.908921 2.497377 0.000081 13 1 0 0.781212 2.019128 -0.874926 14 1 0 0.781080 -2.018791 -0.875449 15 16 0 1.807505 0.000002 -0.000013 16 8 0 2.542927 -0.000047 1.245505 17 8 0 2.543202 0.000048 -1.245401 18 1 0 0.781191 2.018714 0.875447 19 1 0 0.781324 -2.019040 0.874931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275333 0.6758327 0.5999854 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 340.9537477276 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\CHELPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000004 0.000003 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) = -0.101645193894 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9971 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 -0.000005594 -0.000004582 -0.000001361 2 6 0.000000303 0.000004249 0.000002042 3 6 0.000006505 0.000001789 0.000003521 4 6 -0.000002083 -0.000000102 0.000000530 5 6 -0.000003079 0.000000742 -0.000002466 6 6 0.000010168 0.000000199 0.000006524 7 6 0.000000792 -0.000003681 0.000016311 8 6 -0.000004660 -0.000005327 -0.000001132 9 1 0.000000872 -0.000000283 -0.000005411 10 1 -0.000001990 -0.000001493 0.000000026 11 1 -0.000001071 0.000000809 0.000002095 12 1 0.000000589 -0.000002334 -0.000005376 13 1 -0.000002617 -0.000000584 -0.000007109 14 1 -0.000006050 0.000004254 -0.000002088 15 16 -0.000000464 0.000003186 -0.000022778 16 8 -0.000010634 0.000002239 0.000007517 17 8 0.000011888 -0.000001238 0.000015786 18 1 0.000002040 -0.000000970 -0.000007823 19 1 0.000005087 0.000003127 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022778 RMS 0.000005962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019586 RMS 0.000003254 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.66D-07 DEPred=-1.05D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.63D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00628 0.01283 0.01557 0.01968 Eigenvalues --- 0.02062 0.02093 0.02107 0.02108 0.02322 Eigenvalues --- 0.02600 0.04516 0.05810 0.05964 0.06114 Eigenvalues --- 0.07973 0.08479 0.08612 0.09201 0.09362 Eigenvalues --- 0.10122 0.12389 0.15997 0.16000 0.16001 Eigenvalues --- 0.16019 0.22000 0.22547 0.23273 0.24044 Eigenvalues --- 0.24666 0.27403 0.27516 0.31086 0.31620 Eigenvalues --- 0.32614 0.32723 0.32814 0.34674 0.34877 Eigenvalues --- 0.34943 0.35034 0.35122 0.39171 0.41297 Eigenvalues --- 0.44041 0.45623 0.45873 0.68363 0.88803 Eigenvalues --- 0.97550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.52301404D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19254 -0.19866 -0.01992 0.05161 -0.02557 Iteration 1 RMS(Cart)= 0.00011821 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68186 0.00001 -0.00001 0.00002 0.00002 2.68188 R2 2.63278 0.00001 0.00001 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00001 2.63280 R5 2.81673 0.00000 0.00001 0.00001 0.00001 2.81674 R6 2.65005 0.00000 0.00001 -0.00002 -0.00001 2.65003 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63767 0.00000 0.00001 -0.00002 -0.00001 2.63766 R9 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.65005 0.00000 0.00001 -0.00002 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 0.00000 2.05870 R12 2.05682 0.00000 -0.00001 0.00001 0.00000 2.05682 R13 2.09742 0.00001 0.00001 0.00002 0.00003 2.09745 R14 3.36276 0.00000 0.00000 0.00002 0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00002 -0.00003 2.09749 R16 2.09746 0.00000 0.00000 0.00001 0.00001 2.09746 R17 3.36280 0.00000 0.00000 0.00000 -0.00001 3.36279 R18 2.09746 0.00000 -0.00001 0.00002 0.00001 2.09747 R19 2.73336 0.00001 0.00003 0.00000 0.00003 2.73339 R20 2.73341 -0.00002 -0.00004 0.00000 -0.00004 2.73337 A1 2.09670 0.00000 -0.00001 0.00000 -0.00001 2.09669 A2 2.01452 0.00000 0.00001 0.00000 0.00000 2.01453 A3 2.17196 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00001 -0.00001 0.00000 2.09669 A5 2.01453 0.00000 -0.00001 0.00001 0.00000 2.01452 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 0.00000 2.08393 A8 2.10158 0.00000 -0.00001 0.00001 0.00001 2.10158 A9 2.09768 0.00000 0.00001 -0.00001 0.00000 2.09768 A10 2.10256 0.00000 -0.00001 0.00001 0.00001 2.10257 A11 2.08634 0.00000 0.00001 -0.00001 0.00000 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08634 0.00000 0.00000 -0.00001 0.00000 2.08634 A16 2.08393 0.00000 0.00000 -0.00001 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00001 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A19 1.94736 0.00000 0.00003 -0.00005 -0.00002 1.94734 A20 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83707 A21 1.94726 0.00000 -0.00002 0.00006 0.00003 1.94729 A22 1.95951 0.00000 -0.00009 -0.00001 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 -0.00001 1.81674 A24 1.95928 0.00000 0.00008 0.00002 0.00010 1.95938 A25 1.94723 0.00000 0.00005 0.00003 0.00008 1.94731 A26 1.83708 0.00000 0.00001 -0.00001 -0.00001 1.83707 A27 1.94740 0.00000 -0.00006 -0.00002 -0.00007 1.94732 A28 1.95943 0.00000 -0.00002 0.00000 -0.00002 1.95940 A29 1.81677 0.00000 -0.00001 -0.00001 -0.00002 1.81675 A30 1.95933 0.00000 0.00003 0.00001 0.00005 1.95938 A31 1.72157 0.00000 0.00000 0.00002 0.00001 1.72158 A32 1.90859 0.00000 0.00004 0.00003 0.00007 1.90866 A33 1.90875 0.00000 -0.00005 -0.00002 -0.00006 1.90869 A34 1.90865 0.00000 -0.00001 0.00001 0.00001 1.90865 A35 1.90869 0.00000 0.00000 -0.00001 -0.00001 1.90868 A36 2.07464 0.00000 0.00001 -0.00002 -0.00001 2.07463 D1 -0.00009 0.00000 0.00005 0.00005 0.00010 0.00001 D2 3.14147 0.00000 0.00015 -0.00004 0.00011 3.14159 D3 3.14145 0.00000 0.00005 0.00008 0.00014 3.14158 D4 -0.00017 0.00000 0.00015 0.00000 0.00015 -0.00002 D5 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D6 3.14146 0.00000 0.00002 0.00010 0.00012 3.14158 D7 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D8 -0.00008 0.00000 0.00002 0.00006 0.00008 0.00000 D9 2.12986 0.00000 -0.00018 -0.00005 -0.00023 2.12962 D10 0.00010 0.00000 -0.00009 0.00000 -0.00009 0.00001 D11 -2.12932 0.00000 -0.00018 -0.00006 -0.00023 -2.12955 D12 -1.01179 0.00000 -0.00018 -0.00001 -0.00019 -1.01199 D13 -3.14155 0.00000 -0.00009 0.00004 -0.00005 3.14158 D14 1.01222 0.00000 -0.00018 -0.00002 -0.00019 1.01202 D15 0.00014 0.00000 -0.00006 -0.00006 -0.00012 0.00002 D16 -3.14137 0.00000 -0.00011 -0.00010 -0.00021 -3.14159 D17 -3.14142 0.00000 -0.00017 0.00003 -0.00014 -3.14156 D18 0.00025 0.00000 -0.00022 -0.00001 -0.00023 0.00002 D19 -2.12943 0.00000 -0.00013 0.00000 -0.00014 -2.12956 D20 0.00015 0.00000 -0.00013 0.00000 -0.00013 0.00003 D21 2.12971 0.00000 -0.00012 0.00000 -0.00012 2.12959 D22 1.01214 0.00000 -0.00003 -0.00009 -0.00012 1.01201 D23 -3.14147 0.00000 -0.00003 -0.00008 -0.00011 -3.14158 D24 -1.01192 0.00000 -0.00002 -0.00008 -0.00010 -1.01202 D25 -0.00007 0.00000 0.00001 0.00004 0.00005 -0.00002 D26 3.14154 0.00000 0.00004 -0.00002 0.00002 3.14155 D27 3.14144 0.00000 0.00007 0.00008 0.00014 3.14159 D28 -0.00014 0.00000 0.00009 0.00002 0.00011 -0.00003 D29 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D30 3.14154 0.00000 0.00006 -0.00004 0.00002 3.14156 D31 3.14153 0.00000 0.00002 0.00006 0.00007 -3.14158 D32 -0.00007 0.00000 0.00004 0.00002 0.00006 -0.00001 D33 0.00010 0.00000 -0.00005 -0.00001 -0.00006 0.00003 D34 -3.14139 0.00000 -0.00007 -0.00012 -0.00019 -3.14158 D35 -3.14149 0.00000 -0.00007 0.00003 -0.00005 -3.14154 D36 0.00021 0.00000 -0.00009 -0.00008 -0.00017 0.00004 D37 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D38 -1.99184 0.00000 0.00001 -0.00003 -0.00002 -1.99186 D39 1.99193 0.00000 0.00000 -0.00001 -0.00001 1.99192 D40 -2.12188 0.00000 0.00002 0.00008 0.00010 -2.12178 D41 2.16947 0.00000 0.00002 0.00005 0.00007 2.16954 D42 -0.12994 0.00000 0.00001 0.00007 0.00008 -0.12986 D43 2.12160 0.00000 0.00003 0.00008 0.00011 2.12171 D44 0.12977 0.00000 0.00003 0.00005 0.00007 0.12984 D45 -2.16965 0.00000 0.00002 0.00007 0.00009 -2.16956 D46 -0.00008 0.00000 0.00006 0.00000 0.00006 -0.00002 D47 1.99171 0.00000 0.00010 0.00004 0.00014 1.99186 D48 -1.99206 0.00000 0.00011 0.00001 0.00013 -1.99193 D49 2.12158 0.00000 0.00011 0.00002 0.00014 2.12172 D50 -2.16981 0.00000 0.00015 0.00007 0.00022 -2.16959 D51 0.12960 0.00000 0.00016 0.00004 0.00020 0.12980 D52 -2.12188 0.00000 0.00011 0.00002 0.00013 -2.12176 D53 -0.13009 0.00000 0.00015 0.00006 0.00021 -0.12988 D54 2.16932 0.00000 0.00016 0.00003 0.00019 2.16951 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-6.053230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.132 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4237 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4444 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4448 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4116 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.188 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.468 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5383 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9937 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9936 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5384 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4002 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.412 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1878 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5757 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2572 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5696 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0917 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2584 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5683 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2567 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5776 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.267 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0934 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2614 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6386 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3543 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3633 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3574 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3599 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0051 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9932 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9917 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0099 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0016 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9922 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0018 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0044 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0319 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0057 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0009 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9714 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0024 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9959 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.008 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9875 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9902 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0143 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0072 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0087 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0231 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9911 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.993 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9786 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0042 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9967 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9913 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0078 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0026 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9969 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0035 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0055 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9884 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.994 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0121 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0003 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1242 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1291 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5747 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3014 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4453 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.559 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4351 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3116 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0045 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1169 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1367 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5578 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.3209 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4256 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.575 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4536 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.2929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697460 -0.710598 -0.007360 2 6 0 0.696804 0.707919 -0.050669 3 6 0 1.901419 1.407726 -0.065316 4 6 0 3.110426 0.697743 -0.037071 5 6 0 3.111067 -0.697403 0.005443 6 6 0 1.902711 -1.408896 0.020570 7 6 0 -0.648431 -1.351051 0.004883 8 6 0 -0.649670 1.346678 -0.077714 9 1 0 1.906238 2.495643 -0.098297 10 1 0 4.053689 1.242688 -0.048504 11 1 0 4.054829 -1.241168 0.027122 12 1 0 1.908532 -2.496792 0.053942 13 1 0 -0.776972 -2.047167 -0.849985 14 1 0 -0.778705 1.988855 -0.973758 15 16 0 -1.808992 -0.002925 -0.042748 16 8 0 -2.551250 0.034674 1.198140 17 8 0 -2.537833 -0.041445 -1.291566 18 1 0 -0.786573 -1.993331 0.899534 19 1 0 -0.788571 2.042526 0.775771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437247 1.393213 0.000000 4 C 2.794049 2.413681 1.402345 0.000000 5 C 2.413677 2.794055 2.428955 1.395794 0.000000 6 C 1.393209 2.437251 2.817932 2.428956 1.402346 7 C 1.490554 2.460102 3.757328 4.281159 3.815898 8 C 2.460100 1.490550 2.551850 3.815900 4.281160 9 H 3.427739 2.158925 1.088428 2.164778 3.414370 10 H 3.883465 3.399215 2.158654 1.089423 2.157638 11 H 3.399209 3.883468 3.415019 2.157635 1.089420 12 H 2.158922 3.427740 3.906346 3.414365 2.164773 13 H 2.161107 3.225123 4.441370 4.827755 4.203626 14 H 3.224908 2.161022 2.888951 4.203533 4.827540 15 S 2.604679 2.604684 3.969584 4.969069 4.969065 16 O 3.544400 3.544381 4.827821 5.832665 5.832692 17 O 3.544584 3.544609 4.828120 5.832923 5.832888 18 H 2.161068 3.224910 4.441107 4.827599 4.203621 19 H 3.225100 2.161138 2.889021 4.203728 4.827815 6 7 8 9 10 6 C 0.000000 7 C 2.551846 0.000000 8 C 3.757326 2.698994 0.000000 9 H 3.906350 4.618878 2.802358 0.000000 10 H 3.415023 5.370314 4.704599 2.486750 0.000000 11 H 2.158654 4.704596 5.370312 4.312300 2.485007 12 H 1.088423 2.802354 4.618874 4.994757 4.312298 13 H 2.888937 1.109909 3.482929 5.329332 5.899221 14 H 4.441103 3.482769 1.109925 2.869178 4.976434 15 S 3.969573 1.779498 1.779517 4.477596 5.993548 16 O 4.827870 2.639094 2.639160 5.254171 6.829249 17 O 4.828049 2.639259 2.639220 5.254567 6.829522 18 H 2.889012 1.109959 3.482732 5.328958 5.899046 19 H 4.441356 3.482854 1.109926 2.869025 4.976611 11 12 13 14 15 11 H 0.000000 12 H 2.486746 0.000000 13 H 4.976470 2.869003 0.000000 14 H 5.898971 5.329018 4.037919 0.000000 15 S 5.993541 4.477578 2.428090 2.428057 0.000000 16 O 6.829300 5.254252 3.417153 3.417291 1.446431 17 O 6.829456 5.254454 2.705281 2.705116 1.446458 18 H 4.976548 2.869162 1.750374 4.400806 2.427952 19 H 5.899292 5.329241 4.401001 1.750380 2.427984 16 17 18 19 16 O 0.000000 17 O 2.490906 0.000000 18 H 2.704820 3.417264 0.000000 19 H 2.704977 3.417125 4.037755 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 -0.698657 0.709584 -0.000018 2 6 0 -0.698659 -0.709594 -0.000009 3 6 0 -1.903616 -1.408965 0.000087 4 6 0 -3.112312 -0.697891 0.000004 5 6 0 -3.112306 0.697903 -0.000086 6 6 0 -1.903604 1.408967 -0.000039 7 6 0 0.647549 1.349490 0.000070 8 6 0 0.647541 -1.349504 -0.000145 9 1 0 -1.908939 -2.497380 0.000299 10 1 0 -4.055841 -1.242495 0.000024 11 1 0 -4.055830 1.242512 -0.000202 12 1 0 -1.908921 2.497377 0.000081 13 1 0 0.781212 2.019128 -0.874926 14 1 0 0.781080 -2.018791 -0.875449 15 16 0 1.807505 0.000002 -0.000013 16 8 0 2.542927 -0.000047 1.245505 17 8 0 2.543202 0.000048 -1.245401 18 1 0 0.781191 2.018714 0.875447 19 1 0 0.781324 -2.019040 0.874931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275333 0.6758327 0.5999854 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19732 0.37297 -0.00002 -0.23067 -0.28944 2 1PX 0.06148 -0.09871 -0.00001 -0.17684 0.02740 3 1PY -0.04082 -0.06813 -0.00001 0.04605 -0.20382 4 1PZ 0.00000 0.00000 -0.01281 0.00000 -0.00001 5 2 C 1S 0.19732 0.37296 0.00000 -0.23067 0.28945 6 1PX 0.06148 -0.09870 -0.00001 -0.17684 -0.02740 7 1PY 0.04082 0.06813 -0.00001 -0.04605 -0.20382 8 1PZ 0.00000 0.00000 -0.01281 0.00001 0.00000 9 3 C 1S 0.06679 0.33435 0.00002 0.13765 0.38405 10 1PX 0.03216 0.01606 -0.00001 -0.14982 0.05676 11 1PY 0.02940 0.13000 0.00000 0.04886 0.00718 12 1PZ 0.00000 -0.00001 -0.00267 0.00000 -0.00001 13 4 C 1S 0.03570 0.31603 0.00003 0.35826 0.15497 14 1PX 0.02234 0.11103 0.00000 0.02776 0.07835 15 1PY 0.00805 0.06032 0.00000 0.07518 -0.11340 16 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00001 17 5 C 1S 0.03570 0.31603 0.00002 0.35827 -0.15496 18 1PX 0.02234 0.11103 0.00000 0.02776 -0.07835 19 1PY -0.00805 -0.06032 -0.00001 -0.07518 -0.11341 20 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00000 21 6 C 1S 0.06679 0.33436 0.00000 0.13766 -0.38405 22 1PX 0.03216 0.01606 -0.00001 -0.14982 -0.05676 23 1PY -0.02940 -0.13000 0.00000 -0.04886 0.00718 24 1PZ 0.00000 0.00000 -0.00267 0.00000 -0.00001 25 7 C 1S 0.24860 0.08741 -0.00003 -0.28034 -0.30511 26 1PX 0.03784 -0.09861 0.00001 0.07437 0.07720 27 1PY -0.10563 -0.02277 0.00000 0.06471 -0.02097 28 1PZ 0.00000 0.00000 -0.05006 0.00001 0.00000 29 8 C 1S 0.24859 0.08741 0.00002 -0.28034 0.30510 30 1PX 0.03784 -0.09861 0.00001 0.07437 -0.07720 31 1PY 0.10563 0.02277 0.00000 -0.06471 -0.02097 32 1PZ 0.00002 0.00000 -0.05006 0.00000 0.00001 33 9 H 1S 0.01993 0.09570 0.00001 0.03826 0.17243 34 10 H 1S 0.00704 0.08880 0.00001 0.13348 0.06549 35 11 H 1S 0.00704 0.08880 0.00001 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00000 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 0.02105 -0.09919 -0.13856 38 14 H 1S 0.08549 0.02941 0.02108 -0.09920 0.13855 39 15 S 1S 0.62022 -0.17518 0.00007 0.05211 0.00000 40 1PX 0.05320 -0.13034 0.00008 0.25446 0.00000 41 1PY 0.00000 0.00000 0.00001 0.00000 -0.12056 42 1PZ 0.00006 -0.00002 -0.45512 0.00006 0.00001 43 1D 0 0.04020 -0.02980 -0.00001 0.04991 0.00000 44 1D+1 0.00000 0.00000 -0.09997 0.00001 0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00001 0.00000 0.01982 48 16 O 1S 0.32663 -0.17539 -0.58713 0.25002 0.00003 49 1PX -0.12037 0.03555 0.13605 -0.01078 0.00000 50 1PY 0.00001 0.00000 -0.00001 0.00000 -0.02789 51 1PZ -0.20523 0.09353 0.15669 -0.09966 -0.00001 52 17 O 1S 0.32653 -0.17536 0.58726 0.24990 -0.00002 53 1PX -0.12038 0.03556 -0.13611 -0.01079 0.00000 54 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02788 55 1PZ 0.20517 -0.09351 0.15672 0.09962 -0.00001 56 18 H 1S 0.08550 0.02940 -0.02108 -0.09919 -0.13855 57 19 H 1S 0.08550 0.02939 -0.02105 -0.09918 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05262 -0.22495 -0.20014 -0.24559 -0.06336 2 1PX 0.17187 0.19151 -0.07531 0.09793 -0.11083 3 1PY 0.03516 0.05678 0.31934 -0.15748 -0.09852 4 1PZ 0.00002 0.00000 0.00001 0.00001 -0.00001 5 2 C 1S -0.05263 -0.22495 -0.20014 0.24559 -0.06336 6 1PX -0.17187 0.19151 -0.07531 -0.09794 -0.11082 7 1PY 0.03516 -0.05679 -0.31934 -0.15748 0.09853 8 1PZ 0.00002 -0.00002 0.00001 0.00002 0.00002 9 3 C 1S 0.29562 -0.16074 0.30737 0.07734 0.08780 10 1PX -0.13202 -0.17529 -0.02059 0.32334 -0.06184 11 1PY 0.00996 -0.02236 -0.18921 0.00583 0.02923 12 1PZ 0.00001 0.00000 0.00002 0.00000 0.00001 13 4 C 1S 0.24116 0.32271 -0.09273 -0.28161 -0.06362 14 1PX 0.06918 -0.14486 0.11907 0.05310 0.14104 15 1PY -0.16977 0.12247 -0.19274 0.18930 -0.07427 16 1PZ 0.00002 -0.00001 0.00002 -0.00001 0.00001 17 5 C 1S -0.24115 0.32271 -0.09274 0.28161 -0.06363 18 1PX -0.06919 -0.14486 0.11907 -0.05309 0.14104 19 1PY -0.16977 -0.12246 0.19274 0.18931 0.07426 20 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 21 6 C 1S -0.29563 -0.16073 0.30736 -0.07734 0.08780 22 1PX 0.13202 -0.17530 -0.02058 -0.32334 -0.06184 23 1PY 0.00996 0.02236 0.18922 0.00583 -0.02923 24 1PZ 0.00001 -0.00001 0.00001 -0.00001 0.00000 25 7 C 1S 0.38425 0.24469 0.16188 0.17555 -0.14976 26 1PX 0.02045 0.09927 0.06434 0.20999 0.18813 27 1PY 0.02815 -0.01702 0.16499 0.04846 -0.22169 28 1PZ 0.00001 0.00000 0.00001 0.00002 -0.00001 29 8 C 1S -0.38424 0.24470 0.16189 -0.17555 -0.14975 30 1PX -0.02044 0.09927 0.06434 -0.20999 0.18813 31 1PY 0.02815 0.01702 -0.16499 0.04846 0.22167 32 1PZ 0.00001 -0.00001 -0.00001 0.00002 0.00003 33 9 H 1S 0.12763 -0.05764 0.25066 0.02972 0.02038 34 10 H 1S 0.12169 0.18156 -0.04466 -0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 -0.04467 0.21187 -0.08174 36 12 H 1S -0.12763 -0.05763 0.25066 -0.02971 0.02038 37 13 H 1S 0.17969 0.10675 0.13436 0.11078 -0.13515 38 14 H 1S -0.17969 0.10675 0.13433 -0.11077 -0.13513 39 15 S 1S 0.00000 0.12757 0.02473 0.00001 0.39206 40 1PX -0.00001 -0.20992 -0.00847 0.00000 -0.12891 41 1PY 0.20758 0.00000 0.00000 0.21007 0.00000 42 1PZ 0.00000 -0.00002 0.00000 0.00001 -0.00002 43 1D 0 0.00000 -0.04122 -0.00724 0.00000 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50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23315 32 1PZ 0.00000 1.25914 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77288 38 14 H 1S 0.00000 0.00000 0.77287 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87845 49 1PX 0.00000 0.00000 0.00000 1.72647 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83952 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47976 52 17 O 1S 0.00000 1.87846 53 1PX 0.00000 0.00000 1.72637 54 1PY 0.00000 0.00000 0.00000 1.83952 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47983 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77287 57 19 H 1S 0.00000 0.77288 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94870 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94870 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23315 28 1PZ 1.25915 29 8 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23315 32 1PZ 1.25914 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77288 38 14 H 1S 0.77287 39 15 S 1S 1.21566 40 1PX 0.65772 41 1PY 0.67442 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87845 49 1PX 1.72647 50 1PY 1.83952 51 1PZ 1.47976 52 17 O 1S 1.87846 53 1PX 1.72637 54 1PY 1.83952 55 1PZ 1.47983 56 18 H 1S 0.77287 57 19 H 1S 0.77288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956973 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169649 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797116 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797108 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772879 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772875 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924193 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924183 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772866 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.772877 Mulliken charges: 1 1 C 0.043027 2 C 0.043027 3 C -0.169649 4 C -0.137211 5 C -0.137210 6 C -0.169651 7 C -0.797116 8 C -0.797108 9 H 0.157526 10 H 0.151146 11 H 0.151146 12 H 0.157525 13 H 0.227121 14 H 0.227125 15 S 2.444420 16 O -0.924193 17 O -0.924183 18 H 0.227134 19 H 0.227123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043027 2 C 0.043027 3 C -0.012123 4 C 0.013935 5 C 0.013936 6 C -0.012126 7 C -0.342861 8 C -0.342860 15 S 2.444420 16 O -0.924193 17 O -0.924183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5823 Y= 0.0001 Z= -0.0001 Tot= 5.5823 N-N= 3.409537477276D+02 E-N=-6.097494557569D+02 KE=-3.445634132136D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007995 2 O -1.119352 -1.081502 3 O -1.044697 -0.846540 4 O -1.031759 -0.985982 5 O -0.998164 -1.003177 6 O -0.914636 -0.917604 7 O -0.892812 -0.861527 8 O -0.793110 -0.778426 9 O -0.760582 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598436 -0.585353 13 O -0.595745 -0.562592 14 O -0.595345 -0.506913 15 O -0.555592 -0.499053 16 O -0.548561 -0.543575 17 O -0.539018 -0.473644 18 O -0.534127 -0.487098 19 O -0.523544 -0.436749 20 O -0.522522 -0.393911 21 O -0.480351 -0.458391 22 O -0.476081 -0.442094 23 O -0.459287 -0.434135 24 O -0.433021 -0.302707 25 O -0.428158 -0.264088 26 O -0.421126 -0.258112 27 O -0.406536 -0.303774 28 O -0.372864 -0.395687 29 O -0.361021 -0.390397 30 V -0.007552 -0.287261 31 V -0.007474 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192244 35 V 0.107085 -0.157888 36 V 0.122457 -0.172060 37 V 0.133576 -0.123948 38 V 0.138747 -0.114759 39 V 0.145591 -0.223724 40 V 0.159391 -0.193466 41 V 0.162821 -0.175597 42 V 0.164761 -0.183514 43 V 0.169621 -0.270384 44 V 0.172263 -0.200697 45 V 0.177261 -0.212094 46 V 0.187926 -0.248189 47 V 0.197848 -0.259574 48 V 0.204114 -0.266049 49 V 0.206694 -0.257915 50 V 0.209458 -0.234428 51 V 0.211512 -0.228982 52 V 0.214946 -0.200666 53 V 0.322220 -0.117598 54 V 0.327310 -0.116750 55 V 0.329604 -0.111706 56 V 0.345354 -0.076461 57 V 0.362047 -0.039394 Total kinetic energy from orbitals=-3.445634132136D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|AF2115|12-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l||Title Card Required||0,1|C,0.6974595853,-0.7105978339,-0.0073595345 |C,0.6968042988,0.7079189544,-0.0506685803|C,1.9014190708,1.4077261406 ,-0.065316427|C,3.1104259372,0.6977426954,-0.0370714948|C,3.1110668787 ,-0.697403315,0.0054430174|C,1.9027110597,-1.4088963993,0.0205703589|C ,-0.6484310828,-1.3510508946,0.0048827759|C,-0.6496700812,1.3466784326 ,-0.0777143015|H,1.9062378841,2.495643407,-0.0982973124|H,4.0536892559 ,1.2426882072,-0.0485036705|H,4.0548291145,-1.2411675074,0.0271217758| H,1.9085316746,-2.4967923126,0.0539417854|H,-0.7769724609,-2.047166618 7,-0.8499850863|H,-0.7787048469,1.9888549201,-0.9737578036|S,-1.808992 4566,-0.0029252189,-0.0427477864|O,-2.5512497871,0.0346739621,1.198139 7187|O,-2.5378332895,-0.0414449477,-1.2915664715|H,-0.7865733592,-1.99 33310812,0.8995340538|H,-0.7885707754,2.0425261798,0.7757713529||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=2.489e-009|RMSF=5.962 e-006|Dipole=2.1962144,0.001344,0.0119885|PG=C01 [X(C8H8O2S1)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 09:13:00 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=3,18=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\CHELPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6974595853,-0.7105978339,-0.0073595345 C,0,0.6968042988,0.7079189544,-0.0506685803 C,0,1.9014190708,1.4077261406,-0.065316427 C,0,3.1104259372,0.6977426954,-0.0370714948 C,0,3.1110668787,-0.697403315,0.0054430174 C,0,1.9027110597,-1.4088963993,0.0205703589 C,0,-0.6484310828,-1.3510508946,0.0048827759 C,0,-0.6496700812,1.3466784326,-0.0777143015 H,0,1.9062378841,2.495643407,-0.0982973124 H,0,4.0536892559,1.2426882072,-0.0485036705 H,0,4.0548291145,-1.2411675074,0.0271217758 H,0,1.9085316746,-2.4967923126,0.0539417854 H,0,-0.7769724609,-2.0471666187,-0.8499850863 H,0,-0.7787048469,1.9888549201,-0.9737578036 S,0,-1.8089924566,-0.0029252189,-0.0427477864 O,0,-2.5512497871,0.0346739621,1.1981397187 O,0,-2.5378332895,-0.0414449477,-1.2915664715 H,0,-0.7865733592,-1.9933310812,0.8995340538 H,0,-0.7885707754,2.0425261798,0.7757713529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.132 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4237 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4444 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1314 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4448 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4116 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.188 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.468 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5383 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9937 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.468 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9936 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5384 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4002 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.412 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1878 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5757 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2572 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5696 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2717 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0917 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2584 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5683 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2567 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5776 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.267 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0934 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2614 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6386 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3543 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3633 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3574 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3599 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8681 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0051 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9932 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9917 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0099 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0016 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9922 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9982 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0044 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0319 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0057 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0009 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9714 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9976 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9959 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.008 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9875 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9902 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0143 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0072 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0087 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0231 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9911 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.993 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9786 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0042 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9967 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9913 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0078 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0026 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9969 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9965 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.004 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0055 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9884 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.994 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0121 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.0003 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1242 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1291 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5747 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.3014 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4453 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.559 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.4351 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.3116 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0045 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1169 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1367 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5578 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.3209 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4256 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.575 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.4536 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.2929 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 0.697460 -0.710598 -0.007360 2 6 0 0.696804 0.707919 -0.050669 3 6 0 1.901419 1.407726 -0.065316 4 6 0 3.110426 0.697743 -0.037071 5 6 0 3.111067 -0.697403 0.005443 6 6 0 1.902711 -1.408896 0.020570 7 6 0 -0.648431 -1.351051 0.004883 8 6 0 -0.649670 1.346678 -0.077714 9 1 0 1.906238 2.495643 -0.098297 10 1 0 4.053689 1.242688 -0.048504 11 1 0 4.054829 -1.241168 0.027122 12 1 0 1.908532 -2.496792 0.053942 13 1 0 -0.776972 -2.047167 -0.849985 14 1 0 -0.778705 1.988855 -0.973758 15 16 0 -1.808992 -0.002925 -0.042748 16 8 0 -2.551250 0.034674 1.198140 17 8 0 -2.537833 -0.041445 -1.291566 18 1 0 -0.786573 -1.993331 0.899534 19 1 0 -0.788571 2.042526 0.775771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437247 1.393213 0.000000 4 C 2.794049 2.413681 1.402345 0.000000 5 C 2.413677 2.794055 2.428955 1.395794 0.000000 6 C 1.393209 2.437251 2.817932 2.428956 1.402346 7 C 1.490554 2.460102 3.757328 4.281159 3.815898 8 C 2.460100 1.490550 2.551850 3.815900 4.281160 9 H 3.427739 2.158925 1.088428 2.164778 3.414370 10 H 3.883465 3.399215 2.158654 1.089423 2.157638 11 H 3.399209 3.883468 3.415019 2.157635 1.089420 12 H 2.158922 3.427740 3.906346 3.414365 2.164773 13 H 2.161107 3.225123 4.441370 4.827755 4.203626 14 H 3.224908 2.161022 2.888951 4.203533 4.827540 15 S 2.604679 2.604684 3.969584 4.969069 4.969065 16 O 3.544400 3.544381 4.827821 5.832665 5.832692 17 O 3.544584 3.544609 4.828120 5.832923 5.832888 18 H 2.161068 3.224910 4.441107 4.827599 4.203621 19 H 3.225100 2.161138 2.889021 4.203728 4.827815 6 7 8 9 10 6 C 0.000000 7 C 2.551846 0.000000 8 C 3.757326 2.698994 0.000000 9 H 3.906350 4.618878 2.802358 0.000000 10 H 3.415023 5.370314 4.704599 2.486750 0.000000 11 H 2.158654 4.704596 5.370312 4.312300 2.485007 12 H 1.088423 2.802354 4.618874 4.994757 4.312298 13 H 2.888937 1.109909 3.482929 5.329332 5.899221 14 H 4.441103 3.482769 1.109925 2.869178 4.976434 15 S 3.969573 1.779498 1.779517 4.477596 5.993548 16 O 4.827870 2.639094 2.639160 5.254171 6.829249 17 O 4.828049 2.639259 2.639220 5.254567 6.829522 18 H 2.889012 1.109959 3.482732 5.328958 5.899046 19 H 4.441356 3.482854 1.109926 2.869025 4.976611 11 12 13 14 15 11 H 0.000000 12 H 2.486746 0.000000 13 H 4.976470 2.869003 0.000000 14 H 5.898971 5.329018 4.037919 0.000000 15 S 5.993541 4.477578 2.428090 2.428057 0.000000 16 O 6.829300 5.254252 3.417153 3.417291 1.446431 17 O 6.829456 5.254454 2.705281 2.705116 1.446458 18 H 4.976548 2.869162 1.750374 4.400806 2.427952 19 H 5.899292 5.329241 4.401001 1.750380 2.427984 16 17 18 19 16 O 0.000000 17 O 2.490906 0.000000 18 H 2.704820 3.417264 0.000000 19 H 2.704977 3.417125 4.037755 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 -0.698657 0.709584 -0.000018 2 6 0 -0.698659 -0.709594 -0.000009 3 6 0 -1.903616 -1.408965 0.000087 4 6 0 -3.112312 -0.697891 0.000004 5 6 0 -3.112306 0.697903 -0.000086 6 6 0 -1.903604 1.408967 -0.000039 7 6 0 0.647549 1.349490 0.000070 8 6 0 0.647541 -1.349504 -0.000145 9 1 0 -1.908939 -2.497380 0.000299 10 1 0 -4.055841 -1.242495 0.000024 11 1 0 -4.055830 1.242512 -0.000202 12 1 0 -1.908921 2.497377 0.000081 13 1 0 0.781212 2.019128 -0.874926 14 1 0 0.781080 -2.018791 -0.875449 15 16 0 1.807505 0.000002 -0.000013 16 8 0 2.542927 -0.000047 1.245505 17 8 0 2.543202 0.000048 -1.245401 18 1 0 0.781191 2.018714 0.875447 19 1 0 0.781324 -2.019040 0.874931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275333 0.6758327 0.5999854 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 340.9537477276 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\CHELPM6.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) = -0.101645193896 A.U. after 2 cycles NFock= 1 Conv=0.20D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19732 0.37297 -0.00002 -0.23067 -0.28944 2 1PX 0.06148 -0.09871 -0.00001 -0.17684 0.02740 3 1PY -0.04082 -0.06813 -0.00001 0.04605 -0.20382 4 1PZ 0.00000 0.00000 -0.01281 0.00000 -0.00001 5 2 C 1S 0.19732 0.37296 0.00000 -0.23067 0.28945 6 1PX 0.06148 -0.09870 -0.00001 -0.17684 -0.02740 7 1PY 0.04082 0.06813 -0.00001 -0.04605 -0.20382 8 1PZ 0.00000 0.00000 -0.01281 0.00001 0.00000 9 3 C 1S 0.06679 0.33435 0.00002 0.13765 0.38405 10 1PX 0.03216 0.01606 -0.00001 -0.14982 0.05676 11 1PY 0.02940 0.13000 0.00000 0.04886 0.00718 12 1PZ 0.00000 -0.00001 -0.00267 0.00000 -0.00001 13 4 C 1S 0.03570 0.31603 0.00003 0.35826 0.15497 14 1PX 0.02234 0.11103 0.00000 0.02776 0.07835 15 1PY 0.00805 0.06032 0.00000 0.07518 -0.11340 16 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00001 17 5 C 1S 0.03570 0.31603 0.00002 0.35827 -0.15496 18 1PX 0.02234 0.11103 0.00000 0.02776 -0.07835 19 1PY -0.00805 -0.06032 -0.00001 -0.07518 -0.11341 20 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00000 21 6 C 1S 0.06679 0.33436 0.00000 0.13766 -0.38405 22 1PX 0.03216 0.01606 -0.00001 -0.14982 -0.05676 23 1PY -0.02940 -0.13000 0.00000 -0.04886 0.00718 24 1PZ 0.00000 0.00000 -0.00267 0.00000 -0.00001 25 7 C 1S 0.24860 0.08741 -0.00003 -0.28034 -0.30511 26 1PX 0.03784 -0.09861 0.00001 0.07437 0.07720 27 1PY -0.10563 -0.02277 0.00000 0.06471 -0.02097 28 1PZ 0.00000 0.00000 -0.05006 0.00001 0.00000 29 8 C 1S 0.24859 0.08741 0.00002 -0.28034 0.30510 30 1PX 0.03784 -0.09861 0.00001 0.07437 -0.07720 31 1PY 0.10563 0.02277 0.00000 -0.06471 -0.02097 32 1PZ 0.00002 0.00000 -0.05006 0.00000 0.00001 33 9 H 1S 0.01993 0.09570 0.00001 0.03826 0.17243 34 10 H 1S 0.00704 0.08880 0.00001 0.13348 0.06549 35 11 H 1S 0.00704 0.08880 0.00001 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00000 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 0.02105 -0.09919 -0.13856 38 14 H 1S 0.08549 0.02941 0.02108 -0.09920 0.13855 39 15 S 1S 0.62022 -0.17518 0.00007 0.05211 0.00000 40 1PX 0.05320 -0.13034 0.00008 0.25446 0.00000 41 1PY 0.00000 0.00000 0.00001 0.00000 -0.12056 42 1PZ 0.00006 -0.00002 -0.45512 0.00006 0.00001 43 1D 0 0.04020 -0.02980 -0.00001 0.04991 0.00000 44 1D+1 0.00000 0.00000 -0.09997 0.00001 0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00001 0.00000 0.01982 48 16 O 1S 0.32663 -0.17539 -0.58713 0.25002 0.00003 49 1PX -0.12037 0.03555 0.13605 -0.01078 0.00000 50 1PY 0.00001 0.00000 -0.00001 0.00000 -0.02789 51 1PZ -0.20523 0.09353 0.15669 -0.09966 -0.00001 52 17 O 1S 0.32653 -0.17536 0.58726 0.24990 -0.00002 53 1PX -0.12038 0.03556 -0.13611 -0.01079 0.00000 54 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02788 55 1PZ 0.20517 -0.09351 0.15672 0.09962 -0.00001 56 18 H 1S 0.08550 0.02940 -0.02108 -0.09919 -0.13855 57 19 H 1S 0.08550 0.02939 -0.02105 -0.09918 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05262 -0.22495 -0.20014 -0.24559 -0.06336 2 1PX 0.17187 0.19151 -0.07531 0.09793 -0.11083 3 1PY 0.03516 0.05678 0.31934 -0.15748 -0.09852 4 1PZ 0.00002 0.00000 0.00001 0.00001 -0.00001 5 2 C 1S -0.05263 -0.22495 -0.20014 0.24559 -0.06336 6 1PX -0.17187 0.19151 -0.07531 -0.09794 -0.11082 7 1PY 0.03516 -0.05679 -0.31934 -0.15748 0.09853 8 1PZ 0.00002 -0.00002 0.00001 0.00002 0.00002 9 3 C 1S 0.29562 -0.16074 0.30737 0.07734 0.08780 10 1PX -0.13202 -0.17529 -0.02059 0.32334 -0.06184 11 1PY 0.00996 -0.02236 -0.18921 0.00583 0.02923 12 1PZ 0.00001 0.00000 0.00002 0.00000 0.00001 13 4 C 1S 0.24116 0.32271 -0.09273 -0.28161 -0.06362 14 1PX 0.06918 -0.14486 0.11907 0.05310 0.14104 15 1PY -0.16977 0.12247 -0.19274 0.18930 -0.07427 16 1PZ 0.00002 -0.00001 0.00002 -0.00001 0.00001 17 5 C 1S -0.24115 0.32271 -0.09274 0.28161 -0.06363 18 1PX -0.06919 -0.14486 0.11907 -0.05309 0.14104 19 1PY -0.16977 -0.12246 0.19274 0.18931 0.07426 20 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 21 6 C 1S -0.29563 -0.16073 0.30736 -0.07734 0.08780 22 1PX 0.13202 -0.17530 -0.02058 -0.32334 -0.06184 23 1PY 0.00996 0.02236 0.18922 0.00583 -0.02923 24 1PZ 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0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77288 38 14 H 1S 0.00000 0.00000 0.77287 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87845 49 1PX 0.00000 0.00000 0.00000 1.72647 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83952 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47976 52 17 O 1S 0.00000 1.87846 53 1PX 0.00000 0.00000 1.72637 54 1PY 0.00000 0.00000 0.00000 1.83952 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47983 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77287 57 19 H 1S 0.00000 0.77288 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94870 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94870 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23315 28 1PZ 1.25915 29 8 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23315 32 1PZ 1.25914 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77288 38 14 H 1S 0.77287 39 15 S 1S 1.21566 40 1PX 0.65772 41 1PY 0.67442 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87845 49 1PX 1.72647 50 1PY 1.83952 51 1PZ 1.47976 52 17 O 1S 1.87846 53 1PX 1.72637 54 1PY 1.83952 55 1PZ 1.47983 56 18 H 1S 0.77287 57 19 H 1S 0.77288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956973 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169649 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797116 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797108 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772879 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772875 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924193 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924183 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772866 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.772877 Mulliken charges: 1 1 C 0.043027 2 C 0.043027 3 C -0.169649 4 C -0.137211 5 C -0.137210 6 C -0.169651 7 C -0.797116 8 C -0.797108 9 H 0.157526 10 H 0.151146 11 H 0.151146 12 H 0.157525 13 H 0.227121 14 H 0.227125 15 S 2.444420 16 O -0.924193 17 O -0.924183 18 H 0.227134 19 H 0.227123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043027 2 C 0.043027 3 C -0.012123 4 C 0.013935 5 C 0.013936 6 C -0.012126 7 C -0.342861 8 C -0.342860 15 S 2.444420 16 O -0.924193 17 O -0.924183 APT charges: 1 1 C 0.135117 2 C 0.135112 3 C -0.190067 4 C -0.187362 5 C -0.187363 6 C -0.190069 7 C -1.152574 8 C -1.152557 9 H 0.187810 10 H 0.190319 11 H 0.190319 12 H 0.187809 13 H 0.271841 14 H 0.271829 15 S 3.461493 16 O -1.257616 17 O -1.257629 18 H 0.271835 19 H 0.271838 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135117 2 C 0.135112 3 C -0.002257 4 C 0.002957 5 C 0.002955 6 C -0.002260 7 C -0.608898 8 C -0.608890 15 S 3.461493 16 O -1.257616 17 O -1.257629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5823 Y= 0.0001 Z= -0.0001 Tot= 5.5823 N-N= 3.409537477276D+02 E-N=-6.097494557553D+02 KE=-3.445634132160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007995 2 O -1.119352 -1.081502 3 O -1.044697 -0.846540 4 O -1.031759 -0.985982 5 O -0.998164 -1.003177 6 O -0.914636 -0.917604 7 O -0.892812 -0.861527 8 O -0.793110 -0.778426 9 O -0.760582 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598436 -0.585353 13 O -0.595745 -0.562592 14 O -0.595345 -0.506913 15 O -0.555592 -0.499053 16 O -0.548561 -0.543575 17 O -0.539018 -0.473644 18 O -0.534127 -0.487098 19 O -0.523544 -0.436749 20 O -0.522522 -0.393911 21 O -0.480351 -0.458391 22 O -0.476081 -0.442094 23 O -0.459287 -0.434135 24 O -0.433021 -0.302707 25 O -0.428158 -0.264088 26 O -0.421126 -0.258112 27 O -0.406536 -0.303774 28 O -0.372864 -0.395687 29 O -0.361021 -0.390397 30 V -0.007552 -0.287261 31 V -0.007474 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192244 35 V 0.107085 -0.157888 36 V 0.122457 -0.172060 37 V 0.133576 -0.123948 38 V 0.138747 -0.114759 39 V 0.145591 -0.223724 40 V 0.159391 -0.193466 41 V 0.162821 -0.175597 42 V 0.164761 -0.183514 43 V 0.169621 -0.270384 44 V 0.172263 -0.200697 45 V 0.177261 -0.212094 46 V 0.187926 -0.248189 47 V 0.197848 -0.259574 48 V 0.204114 -0.266049 49 V 0.206694 -0.257915 50 V 0.209458 -0.234428 51 V 0.211512 -0.228982 52 V 0.214946 -0.200666 53 V 0.322220 -0.117598 54 V 0.327310 -0.116750 55 V 0.329604 -0.111706 56 V 0.345354 -0.076461 57 V 0.362047 -0.039394 Total kinetic energy from orbitals=-3.445634132160D+01 Exact polarizability: 112.849 0.000 89.451 0.000 -0.001 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 -0.002 32.956 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 --- -2.7661 -1.0300 -0.2127 -0.0094 0.4390 0.7897 Low frequencies --- 51.5782 127.8403 230.4184 Diagonal vibrational polarizability: 47.8221437 41.0212367 108.7901635 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 -- 51.5782 127.8403 230.4184 Red. masses -- 5.0461 3.8452 3.5021 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7762 0.0000 12.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.3991 298.7376 299.2842 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1216 20.9312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9225 403.9822 450.0195 Red. masses -- 2.6822 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9688 14.2640 151.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9662 495.8732 535.1878 Red. masses -- 2.3523 12.6014 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6305 0.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 14 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9466 637.9449 796.5475 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9858 0.0000 43.7011 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9145 824.5989 850.0647 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7011 2.3469 2.7146 IR Inten -- 38.4278 12.0059 198.6554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 19 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6215 885.0754 900.1902 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8167 61.7342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 19 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2281 956.4787 983.6292 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9378 IR Inten -- 0.0000 1.9706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4417 1036.0622 1052.4013 Red. masses -- 15.6048 1.2136 1.1908 Frc consts -- 9.7245 0.7676 0.7770 IR Inten -- 438.4473 93.1834 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 0.12 0.07 0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 14 1 0.11 -0.07 0.05 0.48 0.00 0.05 0.49 0.02 0.04 15 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 0.07 -0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 19 1 0.11 -0.07 -0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.2927 1136.9212 1146.4489 Red. masses -- 3.4476 1.4860 1.5243 Frc consts -- 2.3531 1.1317 1.1804 IR Inten -- 76.8311 16.4657 7.7230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 19 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7131 1204.2276 1209.1109 Red. masses -- 6.3954 1.1305 1.1624 Frc consts -- 5.2976 0.9659 1.0012 IR Inten -- 627.7222 130.6271 29.9755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.16 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 14 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.34 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 19 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2359 1232.4370 1246.4587 Red. masses -- 1.1972 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8881 119.5369 291.7930 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 14 1 0.40 -0.15 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 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 -0.40 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 19 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.1005 1288.6225 1374.3351 Red. masses -- 1.9390 1.5776 3.9681 Frc consts -- 1.8025 1.5435 4.4159 IR Inten -- 51.9272 0.2389 58.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 19 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.3677 1519.2348 1642.0478 Red. masses -- 5.1515 5.5945 10.3483 Frc consts -- 6.8144 7.6079 16.4396 IR Inten -- 6.2101 78.3802 0.7399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 19 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1660.0153 2657.8804 2659.1845 Red. masses -- 11.3502 1.0841 1.0854 Frc consts -- 18.4279 4.5121 4.5219 IR Inten -- 2.6593 0.0395 326.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 8 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 -0.07 -0.32 0.37 14 1 -0.03 -0.02 0.03 -0.07 0.32 0.37 -0.07 0.32 0.38 15 16 0.00 0.01 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 0.03 -0.02 0.03 -0.07 -0.32 -0.38 0.07 0.32 0.37 19 1 -0.03 -0.02 -0.03 0.07 -0.32 0.37 0.07 -0.32 0.38 46 47 48 A A A Frequencies -- 2740.0827 2745.4416 2747.1968 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.4193 24.1955 4.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 14 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 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 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 19 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8326 2758.3055 2767.5544 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.7820 331.1340 81.5146 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 -- 714.032622670.396373007.97515 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52753 0.67583 0.59999 Zero-point vibrational energy 357596.1 (Joules/Mol) 85.46752 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.93 331.52 378.97 429.82 (Kelvin) 430.60 467.49 581.24 647.48 654.59 713.45 770.01 844.48 917.86 1146.05 1148.02 1186.41 1223.05 1258.38 1273.42 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.77 1649.48 1705.97 1732.61 1739.64 1754.21 1773.20 1793.37 1807.25 1854.04 1977.36 2155.81 2185.84 2362.54 2388.39 3824.09 3825.97 3942.36 3950.07 3952.60 3962.15 3968.58 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.337 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176793D-46 -46.752535 -107.651691 Total V=0 0.786176D+16 15.895520 36.600787 Vib (Bot) 0.240891D-60 -60.618180 -139.578518 Vib (Bot) 1 0.400733D+01 0.602856 1.388126 Vib (Bot) 2 0.159554D+01 0.202909 0.467215 Vib (Bot) 3 0.854629D+00 -0.068222 -0.157087 Vib (Bot) 4 0.736165D+00 -0.133025 -0.306300 Vib (Bot) 5 0.637053D+00 -0.195824 -0.450902 Vib (Bot) 6 0.635695D+00 -0.196752 -0.453037 Vib (Bot) 7 0.576834D+00 -0.238949 -0.550201 Vib (Bot) 8 0.439909D+00 -0.356637 -0.821188 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964797 Vib (Bot) 10 0.375400D+00 -0.425506 -0.979763 Vib (Bot) 11 0.332654D+00 -0.478007 -1.100653 Vib (Bot) 12 0.297382D+00 -0.526686 -1.212739 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107121D+03 2.029875 4.673960 Vib (V=0) 1 0.453841D+01 0.656903 1.512576 Vib (V=0) 2 0.217205D+01 0.336870 0.775673 Vib (V=0) 3 0.149015D+01 0.173229 0.398875 Vib (V=0) 4 0.138991D+01 0.142987 0.329239 Vib (V=0) 5 0.130984D+01 0.117217 0.269903 Vib (V=0) 6 0.130877D+01 0.116863 0.269087 Vib (V=0) 7 0.126337D+01 0.101531 0.233785 Vib (V=0) 8 0.116597D+01 0.066688 0.153556 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051245 0.117996 Vib (V=0) 11 0.110055D+01 0.041609 0.095809 Vib (V=0) 12 0.108175D+01 0.034128 0.078582 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857295D+06 5.933130 13.661538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005595 -0.000004581 -0.000001361 2 6 0.000000302 0.000004248 0.000002042 3 6 0.000006506 0.000001790 0.000003521 4 6 -0.000002084 -0.000000101 0.000000529 5 6 -0.000003080 0.000000741 -0.000002466 6 6 0.000010169 0.000000200 0.000006524 7 6 0.000000792 -0.000003681 0.000016311 8 6 -0.000004660 -0.000005327 -0.000001132 9 1 0.000000871 -0.000000283 -0.000005411 10 1 -0.000001990 -0.000001493 0.000000026 11 1 -0.000001071 0.000000809 0.000002095 12 1 0.000000589 -0.000002334 -0.000005376 13 1 -0.000002618 -0.000000584 -0.000007109 14 1 -0.000006050 0.000004254 -0.000002088 15 16 -0.000000464 0.000003186 -0.000022778 16 8 -0.000010634 0.000002239 0.000007517 17 8 0.000011888 -0.000001237 0.000015786 18 1 0.000002040 -0.000000970 -0.000007823 19 1 0.000005087 0.000003127 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022778 RMS 0.000005962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019586 RMS 0.000003254 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22426 0.24284 0.25033 Eigenvalues --- 0.25134 0.26294 0.26405 0.27467 0.28071 Eigenvalues --- 0.28309 0.28532 0.36961 0.39098 0.46345 Eigenvalues --- 0.46738 0.51632 0.52343 0.53747 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 66.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68186 0.00001 0.00000 0.00001 0.00001 2.68187 R2 2.63278 0.00001 0.00000 0.00002 0.00002 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81673 0.00000 0.00000 0.00001 0.00001 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63767 0.00000 0.00000 0.00000 0.00000 2.63767 R9 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R13 2.09742 0.00001 0.00000 0.00004 0.00004 2.09747 R14 3.36276 0.00000 0.00000 0.00002 0.00002 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 R17 3.36280 0.00000 0.00000 -0.00002 -0.00002 3.36278 R18 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 R19 2.73336 0.00001 0.00000 0.00002 0.00002 2.73338 R20 2.73341 -0.00002 0.00000 -0.00003 -0.00003 2.73338 A1 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A2 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17196 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A9 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A10 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10158 A18 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A19 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A20 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83707 A21 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A22 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A23 1.81674 0.00000 0.00000 -0.00001 -0.00001 1.81673 A24 1.95928 0.00000 0.00000 0.00012 0.00012 1.95940 A25 1.94723 0.00000 0.00000 0.00009 0.00009 1.94732 A26 1.83708 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94740 0.00000 0.00000 -0.00008 -0.00008 1.94732 A28 1.95943 0.00000 0.00000 -0.00003 -0.00003 1.95940 A29 1.81677 0.00000 0.00000 -0.00004 -0.00004 1.81673 A30 1.95933 0.00000 0.00000 0.00006 0.00006 1.95940 A31 1.72157 0.00000 0.00000 0.00001 0.00001 1.72158 A32 1.90859 0.00000 0.00000 0.00008 0.00008 1.90867 A33 1.90875 0.00000 0.00000 -0.00008 -0.00008 1.90867 A34 1.90865 0.00000 0.00000 0.00002 0.00002 1.90867 A35 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A36 2.07464 0.00000 0.00000 -0.00001 -0.00001 2.07463 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D3 3.14145 0.00000 0.00000 0.00014 0.00014 -3.14159 D4 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D5 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D6 3.14146 0.00000 0.00000 0.00014 0.00014 3.14159 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D9 2.12986 0.00000 0.00000 -0.00027 -0.00027 2.12959 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 -2.12932 0.00000 0.00000 -0.00027 -0.00027 -2.12959 D12 -1.01179 0.00000 0.00000 -0.00021 -0.00021 -1.01201 D13 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D14 1.01222 0.00000 0.00000 -0.00021 -0.00021 1.01201 D15 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D16 -3.14137 0.00000 0.00000 -0.00022 -0.00022 3.14159 D17 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D18 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D19 -2.12943 0.00000 0.00000 -0.00016 -0.00016 -2.12959 D20 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D21 2.12971 0.00000 0.00000 -0.00012 -0.00012 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D24 -1.01192 0.00000 0.00000 -0.00009 -0.00009 -1.01201 D25 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D26 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D27 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D28 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D31 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D32 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D33 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D34 -3.14139 0.00000 0.00000 -0.00020 -0.00020 -3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D36 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 -1.99184 0.00000 0.00000 -0.00005 -0.00005 -1.99189 D39 1.99193 0.00000 0.00000 -0.00004 -0.00004 1.99189 D40 -2.12188 0.00000 0.00000 0.00013 0.00013 -2.12175 D41 2.16947 0.00000 0.00000 0.00008 0.00008 2.16954 D42 -0.12994 0.00000 0.00000 0.00009 0.00009 -0.12985 D43 2.12160 0.00000 0.00000 0.00014 0.00014 2.12175 D44 0.12977 0.00000 0.00000 0.00009 0.00009 0.12985 D45 -2.16965 0.00000 0.00000 0.00010 0.00010 -2.16954 D46 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D47 1.99171 0.00000 0.00000 0.00018 0.00018 1.99189 D48 -1.99206 0.00000 0.00000 0.00017 0.00017 -1.99189 D49 2.12158 0.00000 0.00000 0.00016 0.00016 2.12175 D50 -2.16981 0.00000 0.00000 0.00026 0.00026 -2.16954 D51 0.12960 0.00000 0.00000 0.00025 0.00025 0.12985 D52 -2.12188 0.00000 0.00000 0.00014 0.00014 -2.12175 D53 -0.13009 0.00000 0.00000 0.00024 0.00024 -0.12985 D54 2.16932 0.00000 0.00000 0.00022 0.00022 2.16954 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-7.701628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.132 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4237 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4444 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4448 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4116 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.188 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.468 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5383 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9937 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9936 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5384 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4002 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.412 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1878 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5757 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2572 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5696 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0917 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2584 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5683 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2567 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5776 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.267 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0934 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2614 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6386 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3543 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3633 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3574 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3599 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0051 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0068 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0083 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0099 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0016 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9922 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0018 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0044 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0319 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0057 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0009 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9714 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0024 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9959 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.008 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0125 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0098 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0143 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0072 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0087 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0231 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9911 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.007 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9786 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0042 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9967 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9913 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0078 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0026 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0031 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0035 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0055 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9884 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.006 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0121 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0003 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1242 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1291 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5747 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3014 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4453 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.559 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4351 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3116 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0045 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1169 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1367 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5578 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.3209 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4256 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.575 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4536 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 09:13:05 2017.