Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10556. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth _TS_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 S 1.87004 0.01563 -0.00007 O 2.58303 0.00059 1.24735 O 2.58215 0.00046 -1.24786 C -3.1538 -0.65582 -0.00016 C -1.96409 -1.39231 -0.00009 C -1.8891 1.41222 0.00017 C -3.11679 0.74054 0.00002 H -4.11097 -1.17555 -0.00032 H -1.99594 -2.48079 -0.00017 H -1.86464 2.50059 0.00033 H -4.04453 1.3107 0.00006 C -0.73101 -0.73253 0.00013 C -0.69588 0.68451 0.00014 C 0.55529 -1.45941 0.00043 C 0.63371 1.35662 0.00006 H 0.71431 -2.08381 0.88573 H 0.71425 -2.08466 -0.88434 H 0.75774 2.01629 0.88004 H 0.75761 2.01575 -0.88044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4369 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4368 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8239 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3992 calculate D2E/DX2 analytically ! ! R5 R(4,7) 1.3969 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3994 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3976 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4175 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4775 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.095 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1068 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.1068 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.5243 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.1198 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 110.1076 calculate D2E/DX2 analytically ! ! A4 A(5,4,7) 120.2409 calculate D2E/DX2 analytically ! ! A5 A(5,4,8) 119.7391 calculate D2E/DX2 analytically ! ! A6 A(7,4,8) 120.02 calculate D2E/DX2 analytically ! ! A7 A(4,5,9) 120.0834 calculate D2E/DX2 analytically ! ! A8 A(4,5,12) 120.0909 calculate D2E/DX2 analytically ! ! A9 A(9,5,12) 119.8257 calculate D2E/DX2 analytically ! ! A10 A(7,6,10) 119.9713 calculate D2E/DX2 analytically ! ! A11 A(7,6,13) 119.9387 calculate D2E/DX2 analytically ! ! A12 A(10,6,13) 120.0899 calculate D2E/DX2 analytically ! ! A13 A(4,7,6) 120.2021 calculate D2E/DX2 analytically ! ! A14 A(4,7,11) 120.055 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 119.7429 calculate D2E/DX2 analytically ! ! A16 A(5,12,13) 119.5698 calculate D2E/DX2 analytically ! ! A17 A(5,12,14) 122.3796 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 118.0505 calculate D2E/DX2 analytically ! ! A19 A(6,13,12) 119.9575 calculate D2E/DX2 analytically ! ! A20 A(6,13,15) 121.8057 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 118.2368 calculate D2E/DX2 analytically ! ! A22 A(12,14,16) 114.0263 calculate D2E/DX2 analytically ! ! A23 A(12,14,17) 114.0254 calculate D2E/DX2 analytically ! ! A24 A(16,14,17) 107.8545 calculate D2E/DX2 analytically ! ! A25 A(1,15,13) 105.8581 calculate D2E/DX2 analytically ! ! A26 A(1,15,18) 111.2422 calculate D2E/DX2 analytically ! ! A27 A(1,15,19) 111.2167 calculate D2E/DX2 analytically ! ! A28 A(13,15,18) 111.646 calculate D2E/DX2 analytically ! ! A29 A(13,15,19) 111.6293 calculate D2E/DX2 analytically ! ! A30 A(18,15,19) 105.3674 calculate D2E/DX2 analytically ! ! D1 D(2,1,15,13) -112.3918 calculate D2E/DX2 analytically ! ! D2 D(2,1,15,18) 9.064 calculate D2E/DX2 analytically ! ! D3 D(2,1,15,19) 126.1872 calculate D2E/DX2 analytically ! ! D4 D(3,1,15,13) 112.362 calculate D2E/DX2 analytically ! ! D5 D(3,1,15,18) -126.1822 calculate D2E/DX2 analytically ! ! D6 D(3,1,15,19) -9.059 calculate D2E/DX2 analytically ! ! D7 D(7,4,5,9) 179.9965 calculate D2E/DX2 analytically ! ! D8 D(7,4,5,12) -0.0014 calculate D2E/DX2 analytically ! ! D9 D(8,4,5,9) -0.002 calculate D2E/DX2 analytically ! ! D10 D(8,4,5,12) -179.9998 calculate D2E/DX2 analytically ! ! D11 D(5,4,7,6) 0.0047 calculate D2E/DX2 analytically ! ! D12 D(5,4,7,11) -179.9945 calculate D2E/DX2 analytically ! ! D13 D(8,4,7,6) -179.9969 calculate D2E/DX2 analytically ! ! D14 D(8,4,7,11) 0.0039 calculate D2E/DX2 analytically ! ! D15 D(4,5,12,13) -0.0067 calculate D2E/DX2 analytically ! ! D16 D(4,5,12,14) 179.99 calculate D2E/DX2 analytically ! ! D17 D(9,5,12,13) 179.9954 calculate D2E/DX2 analytically ! ! D18 D(9,5,12,14) -0.0078 calculate D2E/DX2 analytically ! ! D19 D(10,6,7,4) -179.999 calculate D2E/DX2 analytically ! ! D20 D(10,6,7,11) 0.0002 calculate D2E/DX2 analytically ! ! D21 D(13,6,7,4) 0.0004 calculate D2E/DX2 analytically ! ! D22 D(13,6,7,11) 179.9996 calculate D2E/DX2 analytically ! ! D23 D(7,6,13,12) -0.0086 calculate D2E/DX2 analytically ! ! D24 D(7,6,13,15) 179.9895 calculate D2E/DX2 analytically ! ! D25 D(10,6,13,12) 179.9908 calculate D2E/DX2 analytically ! ! D26 D(10,6,13,15) -0.0111 calculate D2E/DX2 analytically ! ! D27 D(5,12,13,6) 0.0117 calculate D2E/DX2 analytically ! ! D28 D(5,12,13,15) -179.9864 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,6) -179.9852 calculate D2E/DX2 analytically ! ! D30 D(14,12,13,15) 0.0167 calculate D2E/DX2 analytically ! ! D31 D(5,12,14,16) -62.2712 calculate D2E/DX2 analytically ! ! D32 D(5,12,14,17) 62.217 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,16) 117.7256 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,17) -117.7862 calculate D2E/DX2 analytically ! ! D35 D(6,13,15,1) -179.9964 calculate D2E/DX2 analytically ! ! D36 D(6,13,15,18) 58.8083 calculate D2E/DX2 analytically ! ! D37 D(6,13,15,19) -58.8419 calculate D2E/DX2 analytically ! ! D38 D(12,13,15,1) 0.0016 calculate D2E/DX2 analytically ! ! D39 D(12,13,15,18) -121.1937 calculate D2E/DX2 analytically ! ! D40 D(12,13,15,19) 121.1562 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.870041 0.015634 -0.000070 2 8 0 2.583034 0.000588 1.247348 3 8 0 2.582151 0.000461 -1.247856 4 6 0 -3.153802 -0.655821 -0.000155 5 6 0 -1.964087 -1.392310 -0.000085 6 6 0 -1.889103 1.412224 0.000172 7 6 0 -3.116786 0.740544 0.000022 8 1 0 -4.110971 -1.175554 -0.000322 9 1 0 -1.995937 -2.480788 -0.000165 10 1 0 -1.864638 2.500589 0.000326 11 1 0 -4.044529 1.310704 0.000057 12 6 0 -0.731006 -0.732532 0.000133 13 6 0 -0.695875 0.684513 0.000137 14 6 0 0.555288 -1.459414 0.000433 15 6 0 0.633711 1.356619 0.000060 16 1 0 0.714308 -2.083814 0.885728 17 1 0 0.714248 -2.084657 -0.884338 18 1 0 0.757743 2.016293 0.880035 19 1 0 0.757610 2.015752 -0.880435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436885 0.000000 3 O 1.436767 2.495204 0.000000 4 C 5.068516 5.907489 5.906659 0.000000 5 C 4.084464 4.916560 4.915793 1.399228 0.000000 6 C 4.010190 4.852646 4.852088 2.424103 2.805536 7 C 5.039240 5.881437 5.880715 1.396856 2.424414 8 H 6.098478 6.910115 6.909214 1.089172 2.157798 9 H 4.601946 5.355417 5.354645 2.161286 1.088944 10 H 4.485848 5.252319 5.251907 3.409526 3.894169 11 H 6.054696 6.869988 6.869273 2.158846 3.410942 12 C 2.706510 3.616057 3.615490 2.424010 1.398498 13 C 2.651664 3.574148 3.573635 2.799625 2.433425 14 C 1.975941 2.792518 2.792424 3.795143 2.520269 15 C 1.823939 2.682239 2.681954 4.288959 3.782217 16 H 2.555003 2.822700 3.519264 4.217372 2.904590 17 H 2.555193 3.519189 2.822928 4.217246 2.904260 18 H 2.452433 2.744025 3.452530 4.818206 4.449893 19 H 2.452145 3.452610 2.743236 4.817815 4.449442 6 7 8 9 10 6 C 0.000000 7 C 1.399414 0.000000 8 H 3.410761 2.158665 0.000000 9 H 3.894478 3.410760 2.485358 0.000000 10 H 1.088640 2.160008 4.308136 4.983107 0.000000 11 H 2.157815 1.088940 2.487146 4.309541 2.483496 12 C 2.437451 2.803908 3.408875 2.157881 3.426105 13 C 1.397625 2.421559 3.888795 3.421884 2.159662 14 C 3.771121 4.280647 4.674885 2.748082 4.640869 15 C 2.523427 3.800760 5.378095 4.651961 2.747802 16 H 4.447948 4.841359 4.989322 2.878858 5.334009 17 H 4.448367 4.841557 4.989057 2.878156 5.334582 18 H 2.853919 4.173001 5.887894 5.346143 2.808080 19 H 2.853910 4.172805 5.887454 5.345631 2.808379 11 12 13 14 15 11 H 0.000000 12 C 3.892846 0.000000 13 C 3.406699 1.417480 0.000000 14 C 5.369532 1.477467 2.482304 0.000000 15 C 4.678465 2.495397 1.489807 2.817125 0.000000 16 H 5.912165 2.167758 3.230561 1.094947 3.553517 17 H 5.912410 2.167785 3.230951 1.094996 3.554016 18 H 4.932954 3.247559 2.158903 3.590992 1.106756 19 H 4.932839 3.247221 2.158755 3.590772 1.106833 16 17 18 19 16 H 0.000000 17 H 1.770066 0.000000 18 H 4.100341 4.464605 0.000000 19 H 4.464039 4.100640 1.760470 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 16 0 1.870041 -0.015634 0.000070 2 8 0 2.583034 -0.000588 -1.247348 3 8 0 2.582151 -0.000461 1.247856 4 6 0 -3.153802 0.655821 0.000155 5 6 0 -1.964087 1.392310 0.000085 6 6 0 -1.889103 -1.412224 -0.000172 7 6 0 -3.116786 -0.740544 -0.000022 8 1 0 -4.110971 1.175554 0.000322 9 1 0 -1.995937 2.480788 0.000165 10 1 0 -1.864638 -2.500589 -0.000326 11 1 0 -4.044529 -1.310704 -0.000057 12 6 0 -0.731006 0.732532 -0.000133 13 6 0 -0.695875 -0.684513 -0.000137 14 6 0 0.555288 1.459414 -0.000433 15 6 0 0.633711 -1.356619 -0.000060 16 1 0 0.714308 2.083814 -0.885728 17 1 0 0.714248 2.084657 0.884338 18 1 0 0.757743 -2.016293 -0.880035 19 1 0 0.757610 -2.015752 0.880435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4754036 0.6592093 0.5842949 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.533865132575 -0.029543994004 0.000132366726 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 4.881226637192 -0.001111172385 -2.357146026506 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 4.879558009017 -0.000871177169 2.358106179175 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -5.959822274134 1.239322050886 0.000292993447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -3.711586750244 2.631084564479 0.000160712618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -3.569887517150 -2.668716625654 -0.000324946998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -5.889872167244 -1.399425380546 -0.000041488078 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 34 - 34 -7.768609548643 2.221475080124 0.000608577711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 35 - 35 -3.771774530971 4.688009886051 0.000311890709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 36 - 36 -3.523655363915 -4.725428408195 -0.000615964823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 37 - 37 -7.643052357168 -2.476871635365 -0.000107628493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 -1.381401358522 1.384284839821 -0.000251247679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 -1.315013385329 -1.293542128044 -0.000258806584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.049342025585 2.757892754757 -0.000818165519 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 50 - 53 1.197540026886 -2.563638396167 -0.000113297671 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 54 - 54 1.349846273289 3.937837752626 -1.673783262332 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.349732889719 3.939430791756 1.671156714800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.431926540657 -3.810241592766 -1.663025051457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.431675207080 -3.809219250928 1.663781113704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7614372874 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) = -0.882445362156E-01 A.U. after 22 cycles NFock= 21 Conv=0.39D-08 -V/T= 0.9974 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 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= 57 RMS=1.42D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=4.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.56D-04 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.06D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 53 RMS=1.83D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 45 RMS=4.18D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=1.09D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.93D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.17626 -1.11536 -1.06660 -1.02429 -0.99289 Alpha occ. eigenvalues -- -0.90614 -0.88120 -0.78889 -0.75157 -0.72539 Alpha occ. eigenvalues -- -0.63955 -0.59538 -0.59248 -0.59066 -0.55276 Alpha occ. eigenvalues -- -0.54556 -0.53706 -0.53302 -0.52997 -0.52331 Alpha occ. eigenvalues -- -0.47682 -0.47142 -0.45606 -0.44117 -0.43436 Alpha occ. eigenvalues -- -0.43408 -0.39323 -0.36745 -0.35606 Alpha virt. eigenvalues -- -0.00320 -0.00293 -0.00197 0.08183 0.08514 Alpha virt. eigenvalues -- 0.10104 0.12514 0.12612 0.13255 0.15158 Alpha virt. eigenvalues -- 0.16477 0.16777 0.17042 0.17275 0.17717 Alpha virt. eigenvalues -- 0.19092 0.19316 0.20157 0.20621 0.21339 Alpha virt. eigenvalues -- 0.21607 0.21696 0.22285 0.29898 0.30549 Alpha virt. eigenvalues -- 0.30807 0.32520 0.34359 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17626 -1.11536 -1.06660 -1.02429 -0.99289 1 1 S 1S 0.63339 -0.08389 0.00031 -0.01199 -0.00234 2 1PX 0.12356 -0.11394 0.00018 0.22219 0.00579 3 1PY -0.01402 -0.00410 -0.00002 0.02921 -0.09650 4 1PZ 0.00027 -0.00009 -0.45844 0.00001 -0.00001 5 1D 0 0.05954 -0.02350 -0.00004 0.04082 0.00014 6 1D+1 0.00003 -0.00001 -0.10145 -0.00002 -0.00001 7 1D-1 0.00001 0.00000 -0.00163 0.00001 0.00000 8 1D+2 0.02145 -0.00380 0.00004 0.00805 -0.00036 9 1D-2 0.00479 0.00078 0.00000 -0.00565 0.01463 10 2 O 1S 0.39123 -0.12195 0.58773 0.19280 0.00135 11 1PX -0.12066 0.01561 -0.13135 0.00596 0.00112 12 1PY -0.00592 0.00017 -0.00337 0.00542 -0.02305 13 1PZ 0.23313 -0.06028 0.15862 0.06771 0.00037 14 3 O 1S 0.39175 -0.12212 -0.58739 0.19267 0.00129 15 1PX -0.12064 0.01560 0.13113 0.00605 0.00113 16 1PY -0.00595 0.00017 0.00339 0.00542 -0.02306 17 1PZ -0.23339 0.06034 0.15848 -0.06767 -0.00036 18 4 C 1S 0.01709 0.31694 -0.00007 0.37534 -0.10930 19 1PX 0.01192 0.11412 -0.00001 0.03234 -0.07750 20 1PY -0.00402 -0.05835 0.00001 -0.06872 -0.12705 21 1PZ 0.00000 -0.00002 -0.00038 -0.00001 0.00000 22 5 C 1S 0.03457 0.33796 -0.00004 0.16118 -0.37776 23 1PX 0.01941 0.02303 0.00002 -0.14887 -0.08129 24 1PY -0.01562 -0.13068 0.00002 -0.05231 0.00199 25 1PZ 0.00000 -0.00002 -0.00187 0.00001 0.00002 26 6 C 1S 0.03926 0.34590 -0.00005 0.09630 0.39474 27 1PX 0.02217 0.01836 0.00002 -0.17016 0.02967 28 1PY 0.01640 0.13191 -0.00002 0.04357 0.00640 29 1PZ 0.00000 0.00001 -0.00217 0.00001 0.00001 30 7 C 1S 0.01751 0.31892 -0.00007 0.35424 0.20479 31 1PX 0.01231 0.11244 -0.00001 0.01591 0.07995 32 1PY 0.00424 0.06284 -0.00001 0.08572 -0.10242 33 1PZ 0.00000 0.00000 -0.00043 0.00001 -0.00001 34 8 H 1S 0.00300 0.08869 -0.00002 0.14153 -0.04664 35 9 H 1S 0.01026 0.09720 -0.00001 0.04891 -0.17126 36 10 H 1S 0.01287 0.10100 -0.00001 0.01902 0.17848 37 11 H 1S 0.00312 0.08942 -0.00003 0.13315 0.08663 38 12 C 1S 0.11712 0.39353 0.00003 -0.21815 -0.33940 39 1PX 0.04268 -0.08547 0.00005 -0.17364 0.01740 40 1PY -0.02678 -0.07583 0.00000 0.06101 -0.19009 41 1PZ 0.00000 0.00001 -0.00928 0.00002 0.00000 42 13 C 1S 0.12882 0.40180 0.00002 -0.28430 0.23652 43 1PX 0.04956 -0.08912 0.00005 -0.17954 -0.04191 44 1PY 0.02073 0.06576 0.00001 -0.02292 -0.22043 45 1PZ 0.00001 0.00000 -0.01067 0.00000 0.00001 46 14 C 1S 0.14909 0.12475 0.00012 -0.25020 -0.32440 47 1PX 0.03417 -0.08392 0.00003 0.05464 0.09690 48 1PY -0.07012 -0.04273 -0.00004 0.07061 0.00086 49 1PZ 0.00003 0.00001 -0.03246 -0.00001 -0.00001 50 15 C 1S 0.19986 0.13427 0.00010 -0.35476 0.26407 51 1PX 0.05102 -0.09074 0.00004 0.07197 -0.07037 52 1PY 0.08153 0.03750 0.00003 -0.06753 -0.02954 53 1PZ 0.00004 -0.00001 -0.04387 -0.00001 0.00001 54 16 H 1S 0.05421 0.04266 0.01476 -0.08950 -0.14230 55 17 H 1S 0.05421 0.04265 -0.01465 -0.08948 -0.14231 56 18 H 1S 0.07187 0.04782 0.01890 -0.13377 0.12436 57 19 H 1S 0.07191 0.04782 -0.01884 -0.13379 0.12436 6 7 8 9 10 O O O O O Eigenvalues -- -0.90614 -0.88120 -0.78889 -0.75157 -0.72539 1 1 S 1S 0.04496 0.14670 0.01273 -0.06725 0.41689 2 1PX -0.06800 -0.18844 0.00213 0.02322 -0.11184 3 1PY -0.17448 0.03228 -0.01485 0.19734 0.03005 4 1PZ -0.00001 -0.00005 0.00000 -0.00001 -0.00006 5 1D 0 -0.01393 -0.03378 -0.00449 0.00504 -0.01339 6 1D+1 -0.00001 0.00001 0.00000 0.00001 0.00000 7 1D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 8 1D+2 -0.00593 -0.01527 -0.01247 0.00291 -0.00762 9 1D-2 0.02560 -0.00329 0.00102 -0.01862 -0.00063 10 2 O 1S -0.07214 -0.19206 -0.03129 0.06897 -0.40996 11 1PX -0.01184 -0.04303 -0.00324 0.02074 -0.14480 12 1PY -0.04888 0.01007 -0.00593 0.08214 0.01284 13 1PZ -0.00896 -0.01267 0.00361 -0.02465 0.19445 14 3 O 1S -0.07219 -0.19202 -0.03127 0.06902 -0.40995 15 1PX -0.01186 -0.04306 -0.00324 0.02074 -0.14469 16 1PY -0.04890 0.01007 -0.00594 0.08217 0.01283 17 1PZ 0.00897 0.01264 -0.00361 0.02466 -0.19458 18 4 C 1S 0.33666 0.21855 -0.11155 0.28536 -0.01234 19 1PX 0.02680 -0.15392 0.11902 -0.08589 0.10667 20 1PY 0.13564 -0.17095 0.18621 0.17357 0.10330 21 1PZ 0.00001 -0.00001 0.00001 0.00003 0.00000 22 5 C 1S 0.24565 -0.22452 0.31004 -0.09322 0.05995 23 1PX -0.19177 -0.10177 -0.00455 -0.30876 -0.10405 24 1PY -0.00608 0.02335 0.18745 0.01536 -0.02337 25 1PZ 0.00003 0.00001 0.00001 0.00003 0.00002 26 6 C 1S -0.31525 -0.09098 0.30500 0.07962 0.11082 27 1PX 0.08221 -0.21231 -0.03406 0.31290 0.00546 28 1PY -0.01428 -0.02747 -0.19203 -0.00658 0.02359 29 1PZ 0.00000 0.00001 -0.00002 -0.00002 0.00000 30 7 C 1S -0.14036 0.36905 -0.08046 -0.25350 -0.10853 31 1PX -0.10693 -0.12826 0.12584 0.02612 0.14181 32 1PY 0.19707 0.05870 -0.20101 0.18568 -0.03290 33 1PZ 0.00003 0.00002 -0.00003 0.00002 -0.00001 34 8 H 1S 0.17407 0.12927 -0.05845 0.22509 -0.03308 35 9 H 1S 0.11023 -0.08409 0.25077 -0.02633 0.01335 36 10 H 1S -0.13212 -0.02651 0.25158 0.04384 0.03392 37 11 H 1S -0.06909 0.21048 -0.03652 -0.18694 -0.11345 38 12 C 1S -0.14434 -0.15205 -0.18050 -0.23500 -0.09474 39 1PX -0.12024 0.24024 -0.08741 0.14182 -0.07012 40 1PY -0.01979 0.09518 0.33056 -0.10840 -0.10589 41 1PZ 0.00004 -0.00005 0.00001 -0.00005 0.00003 42 13 C 1S -0.02268 -0.23516 -0.22356 0.23023 -0.01356 43 1PX 0.20341 0.15258 -0.07313 -0.06911 -0.12787 44 1PY -0.06466 -0.02711 -0.30895 -0.18610 0.05393 45 1PZ 0.00003 0.00000 0.00000 -0.00003 0.00000 46 14 C 1S -0.30267 0.37513 0.16277 0.23918 -0.09661 47 1PX 0.02573 0.07738 0.03570 0.16771 0.17845 48 1PY -0.01787 0.00696 0.16144 0.09968 -0.13044 49 1PZ 0.00001 -0.00003 -0.00002 -0.00008 0.00003 50 15 C 1S 0.42276 0.14982 0.15134 -0.14048 -0.18330 51 1PX 0.04807 0.10563 0.06793 -0.23247 0.14331 52 1PY -0.02834 0.02466 -0.17082 0.02287 0.21473 53 1PZ 0.00003 0.00001 0.00001 -0.00005 0.00000 54 16 H 1S -0.14211 0.17800 0.13139 0.15998 -0.07499 55 17 H 1S -0.14210 0.17797 0.13143 0.15993 -0.07501 56 18 H 1S 0.19900 0.06339 0.13183 -0.08699 -0.15166 57 19 H 1S 0.19900 0.06339 0.13178 -0.08700 -0.15160 11 12 13 14 15 O O O O O Eigenvalues -- -0.63955 -0.59538 -0.59248 -0.59066 -0.55276 1 1 S 1S -0.00800 0.05587 -0.00830 -0.00003 -0.00291 2 1PX 0.05200 0.26145 0.00310 -0.00003 0.04573 3 1PY -0.01777 0.03520 -0.21765 -0.00048 0.39287 4 1PZ -0.00001 0.00001 -0.00034 0.17377 0.00004 5 1D 0 -0.00397 0.01149 -0.00237 0.00000 -0.00017 6 1D+1 0.00001 0.00001 0.00003 -0.01413 0.00001 7 1D-1 -0.00001 0.00002 0.00000 -0.00948 0.00012 8 1D+2 -0.01607 0.02238 -0.00322 -0.00001 0.00496 9 1D-2 -0.00118 -0.00445 -0.01161 -0.00003 0.01532 10 2 O 1S -0.02953 -0.19813 0.00609 0.18570 -0.02543 11 1PX 0.01205 0.03877 0.00729 0.18340 0.01530 12 1PY -0.01236 0.02001 -0.17673 0.01603 0.36799 13 1PZ 0.02416 0.28896 -0.01014 -0.11228 0.05560 14 3 O 1S -0.02946 -0.19801 0.00686 -0.18573 -0.02553 15 1PX 0.01212 0.03914 0.00804 -0.18337 0.01523 16 1PY -0.01238 0.02004 -0.17675 -0.01688 0.36849 17 1PZ -0.02413 -0.28893 0.01061 -0.11238 -0.05575 18 4 C 1S -0.01260 0.00216 0.19122 0.00043 0.05266 19 1PX 0.24913 -0.28933 -0.18935 -0.00049 0.15059 20 1PY -0.22847 -0.17396 0.10335 0.00010 0.03853 21 1PZ -0.00005 0.00000 -0.00014 0.07724 0.00010 22 5 C 1S -0.07499 -0.03090 -0.18831 -0.00045 0.00910 23 1PX 0.05213 0.32080 0.01155 0.00017 -0.02310 24 1PY -0.29852 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0.93894 40 1PY 0.00000 0.00000 0.00000 0.00000 0.94460 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 0.98698 42 13 C 1S 0.00000 1.08308 43 1PX 0.00000 0.00000 0.92079 44 1PY 0.00000 0.00000 0.00000 0.95121 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01715 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 C 1S 1.14948 47 1PX 0.00000 1.14249 48 1PY 0.00000 0.00000 1.20488 49 1PZ 0.00000 0.00000 0.00000 1.22278 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.14591 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.15071 52 1PY 0.00000 1.20789 53 1PZ 0.00000 0.00000 1.24497 54 16 H 1S 0.00000 0.00000 0.00000 0.79886 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.79885 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 0.78221 57 19 H 1S 0.00000 0.78220 Gross orbital populations: 1 1 1 S 1S 1.27521 2 1PX 0.67897 3 1PY 0.69820 4 1PZ 0.64841 5 1D 0 0.13745 6 1D+1 0.09941 7 1D-1 0.06565 8 1D+2 0.01251 9 1D-2 0.06711 10 2 O 1S 1.87596 11 1PX 1.71971 12 1PY 1.82053 13 1PZ 1.45945 14 3 O 1S 1.87590 15 1PX 1.71996 16 1PY 1.82049 17 1PZ 1.45926 18 4 C 1S 1.10568 19 1PX 1.04227 20 1PY 0.99347 21 1PZ 0.99343 22 5 C 1S 1.10734 23 1PX 0.97289 24 1PY 1.07423 25 1PZ 1.01801 26 6 C 1S 1.10636 27 1PX 0.97320 28 1PY 1.07103 29 1PZ 1.01595 30 7 C 1S 1.10500 31 1PX 1.03697 32 1PY 0.99931 33 1PZ 1.00318 34 8 H 1S 0.85068 35 9 H 1S 0.84326 36 10 H 1S 0.84602 37 11 H 1S 0.85007 38 12 C 1S 1.08352 39 1PX 0.93894 40 1PY 0.94460 41 1PZ 0.98698 42 13 C 1S 1.08308 43 1PX 0.92079 44 1PY 0.95121 45 1PZ 1.01715 46 14 C 1S 1.14948 47 1PX 1.14249 48 1PY 1.20488 49 1PZ 1.22278 50 15 C 1S 1.14591 51 1PX 1.15071 52 1PY 1.20789 53 1PZ 1.24497 54 16 H 1S 0.79886 55 17 H 1S 0.79885 56 18 H 1S 0.78221 57 19 H 1S 0.78220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.682917 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.875649 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.875611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134844 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172465 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166536 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.144461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850680 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846020 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850070 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954035 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.972231 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.719631 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.749480 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.798859 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.798851 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.782206 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.782198 Mulliken charges: 1 1 S 2.317083 2 O -0.875649 3 O -0.875611 4 C -0.134844 5 C -0.172465 6 C -0.166536 7 C -0.144461 8 H 0.149320 9 H 0.156745 10 H 0.153980 11 H 0.149930 12 C 0.045965 13 C 0.027769 14 C -0.719631 15 C -0.749480 16 H 0.201141 17 H 0.201149 18 H 0.217794 19 H 0.217802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.317083 2 O -0.875649 3 O -0.875611 4 C 0.014476 5 C -0.015720 6 C -0.012556 7 C 0.005469 12 C 0.045965 13 C 0.027769 14 C -0.317342 15 C -0.313885 APT charges: 1 1 S 2.317083 2 O -0.875649 3 O -0.875611 4 C -0.134844 5 C -0.172465 6 C -0.166536 7 C -0.144461 8 H 0.149320 9 H 0.156745 10 H 0.153980 11 H 0.149930 12 C 0.045965 13 C 0.027769 14 C -0.719631 15 C -0.749480 16 H 0.201141 17 H 0.201149 18 H 0.217794 19 H 0.217802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.317083 2 O -0.875649 3 O -0.875611 4 C 0.014476 5 C -0.015720 6 C -0.012556 7 C 0.005469 12 C 0.045965 13 C 0.027769 14 C -0.317342 15 C -0.313885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5814 Y= -0.5339 Z= -0.0004 Tot= 4.6124 N-N= 3.387614372874D+02 E-N=-6.055002749381D+02 KE=-3.440112536898D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176261 -0.956590 2 O -1.115363 -1.099863 3 O -1.066604 -0.850564 4 O -1.024294 -0.999518 5 O -0.992885 -1.002925 6 O -0.906142 -0.909415 7 O -0.881199 -0.862899 8 O -0.788886 -0.779129 9 O -0.751565 -0.729977 10 O -0.725387 -0.642129 11 O -0.639552 -0.624409 12 O -0.595379 -0.502865 13 O -0.592480 -0.583336 14 O -0.590661 -0.556218 15 O -0.552760 -0.474321 16 O -0.545558 -0.549536 17 O -0.537063 -0.463683 18 O -0.533017 -0.392868 19 O -0.529969 -0.492530 20 O -0.523306 -0.444360 21 O -0.476817 -0.464573 22 O -0.471418 -0.442345 23 O -0.456059 -0.427783 24 O -0.441170 -0.265209 25 O -0.434358 -0.317913 26 O -0.434085 -0.260768 27 O -0.393230 -0.317926 28 O -0.367448 -0.395478 29 O -0.356064 -0.391431 30 V -0.003203 -0.286286 31 V -0.002932 -0.206593 32 V -0.001967 -0.285898 33 V 0.081830 -0.243391 34 V 0.085142 -0.128616 35 V 0.101044 -0.147407 36 V 0.125135 -0.086231 37 V 0.126124 -0.164330 38 V 0.132549 -0.186133 39 V 0.151578 -0.226291 40 V 0.164772 -0.199986 41 V 0.167774 -0.180679 42 V 0.170417 -0.183637 43 V 0.172747 -0.249653 44 V 0.177169 -0.200703 45 V 0.190917 -0.255301 46 V 0.193162 -0.248964 47 V 0.201572 -0.262028 48 V 0.206212 -0.254944 49 V 0.213386 -0.234024 50 V 0.216067 -0.224479 51 V 0.216956 -0.229295 52 V 0.222847 -0.235803 53 V 0.298981 -0.119517 54 V 0.305494 -0.113451 55 V 0.308069 -0.111735 56 V 0.325196 -0.069396 57 V 0.343592 -0.032641 Total kinetic energy from orbitals=-3.440112536898D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.277 -2.053 83.510 -0.008 0.003 34.663 Calling FoFJK, ICntrl= 100147 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 16 -0.054177078 -0.027678375 0.000106708 2 8 -0.000027887 0.000004922 -0.000043379 3 8 0.000036271 -0.000000845 -0.000048205 4 6 -0.000018379 0.000026422 0.000000061 5 6 0.000034323 0.000001219 0.000003120 6 6 0.000031105 -0.000014526 -0.000001934 7 6 -0.000017893 -0.000025481 0.000001433 8 1 0.000002005 -0.000004600 -0.000000073 9 1 -0.000002335 0.000002651 0.000000119 10 1 -0.000000570 0.000002225 -0.000002200 11 1 -0.000000408 0.000004366 -0.000000970 12 6 -0.000028582 -0.000040287 0.000002897 13 6 0.000001242 0.000053680 0.000012214 14 6 0.039174984 0.043956598 -0.000033598 15 6 0.014969729 -0.016276939 -0.000038746 16 1 -0.000001028 -0.000016725 0.000020247 17 1 0.000004074 0.000005005 -0.000001173 18 1 0.000012759 -0.000004801 0.000024471 19 1 0.000007669 0.000005493 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.054177078 RMS 0.011590357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149630412 RMS 0.031267621 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00233 0.00464 0.01202 0.01304 0.01393 Eigenvalues --- 0.01786 0.02010 0.02448 0.02744 0.03014 Eigenvalues --- 0.03181 0.03312 0.04802 0.04863 0.07961 Eigenvalues --- 0.08860 0.08919 0.09512 0.10882 0.10952 Eigenvalues --- 0.11024 0.12193 0.13351 0.13588 0.14991 Eigenvalues --- 0.15652 0.16108 0.16180 0.17244 0.22519 Eigenvalues --- 0.25196 0.25778 0.25853 0.26285 0.26436 Eigenvalues --- 0.26737 0.27488 0.27959 0.28158 0.35766 Eigenvalues --- 0.39397 0.40681 0.45269 0.47900 0.51331 Eigenvalues --- 0.52041 0.53268 0.54070 0.67810 0.74449 Eigenvalues --- 3.14407 Eigenvectors required to have negative eigenvalues: D35 D29 D37 D36 D26 1 -0.34355 0.32111 -0.31860 -0.31857 0.29214 D28 D31 D32 D24 D16 1 -0.29095 0.27125 0.27124 0.26976 -0.24529 RFO step: Lambda0=3.295948050D-10 Lambda=-3.39189744D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07151343 RMS(Int)= 0.00192980 Iteration 2 RMS(Cart)= 0.00220424 RMS(Int)= 0.00094293 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00094293 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71532 -0.00005 0.00000 0.01791 0.01791 2.73322 R2 2.71510 0.00006 0.00000 0.01811 0.01811 2.73320 R3 3.44674 -0.01637 0.00000 -0.05929 -0.05929 3.38746 R4 2.64416 0.01056 0.00000 0.00747 0.00746 2.65161 R5 2.63967 0.01637 0.00000 -0.00126 -0.00128 2.63840 R6 2.05824 0.00000 0.00000 0.00037 0.00037 2.05860 R7 2.05781 0.00000 0.00000 -0.00096 -0.00096 2.05685 R8 2.64278 -0.00583 0.00000 -0.01255 -0.01254 2.63023 R9 2.64451 0.00597 0.00000 0.00706 0.00705 2.65156 R10 2.05723 0.00000 0.00000 -0.00081 -0.00081 2.05642 R11 2.64113 -0.01048 0.00000 -0.01188 -0.01187 2.62926 R12 2.05780 0.00000 0.00000 0.00090 0.00090 2.05869 R13 2.67865 -0.06127 0.00000 0.00202 0.00204 2.68069 R14 2.79201 0.01249 0.00000 0.04026 0.04026 2.83227 R15 2.81533 -0.05479 0.00000 -0.00280 -0.00280 2.81253 R16 2.06915 0.00003 0.00000 0.02961 0.02961 2.09876 R17 2.06924 0.00000 0.00000 0.02951 0.02951 2.09875 R18 2.09147 0.00002 0.00000 0.00270 0.00270 2.09417 R19 2.09161 0.00000 0.00000 0.00261 0.00261 2.09422 A1 2.10355 0.00000 0.00000 -0.02254 -0.02361 2.07994 A2 1.92195 -0.00001 0.00000 -0.01738 -0.01801 1.90394 A3 1.92174 0.00001 0.00000 -0.01721 -0.01784 1.90390 A4 2.09860 0.00381 0.00000 0.00554 0.00551 2.10411 A5 2.08984 -0.00191 0.00000 -0.00401 -0.00400 2.08585 A6 2.09474 -0.00190 0.00000 -0.00153 -0.00152 2.09323 A7 2.09585 0.00939 0.00000 0.00335 0.00335 2.09920 A8 2.09598 -0.01879 0.00000 -0.01459 -0.01459 2.08140 A9 2.09135 0.00940 0.00000 0.01124 0.01124 2.10259 A10 2.09389 0.01408 0.00000 0.00743 0.00743 2.10133 A11 2.09333 -0.02817 0.00000 -0.01469 -0.01469 2.07863 A12 2.09596 0.01408 0.00000 0.00726 0.00726 2.10322 A13 2.09792 -0.00085 0.00000 0.00560 0.00557 2.10349 A14 2.09536 0.00043 0.00000 -0.00187 -0.00186 2.09350 A15 2.08991 0.00042 0.00000 -0.00372 -0.00371 2.08620 A16 2.08689 0.00735 0.00000 0.00907 0.00910 2.09598 A17 2.13593 0.07664 0.00000 0.04045 0.04043 2.17636 A18 2.06037 -0.08399 0.00000 -0.04951 -0.04953 2.01084 A19 2.09365 0.03665 0.00000 0.00908 0.00911 2.10276 A20 2.12591 0.11298 0.00000 0.06649 0.06647 2.19238 A21 2.06362 -0.14963 0.00000 -0.07556 -0.07558 1.98804 A22 1.99014 -0.00001 0.00000 -0.05289 -0.05585 1.93428 A23 1.99012 0.00000 0.00000 -0.05282 -0.05578 1.93434 A24 1.88242 0.00000 0.00000 -0.04277 -0.04874 1.83368 A25 1.84757 -0.13891 0.00000 -0.02270 -0.02265 1.82493 A26 1.94154 0.04062 0.00000 0.01278 0.01275 1.95429 A27 1.94110 0.04061 0.00000 0.01304 0.01301 1.95411 A28 1.94859 0.04004 0.00000 0.00375 0.00381 1.95240 A29 1.94830 0.04001 0.00000 0.00392 0.00399 1.95229 A30 1.83901 -0.01642 0.00000 -0.00955 -0.00963 1.82938 D1 -1.96161 0.00001 0.00000 -0.03090 -0.03063 -1.99223 D2 0.15820 -0.01558 0.00000 -0.03334 -0.03313 0.12507 D3 2.20238 0.01556 0.00000 -0.02883 -0.02850 2.17388 D4 1.96109 0.00002 0.00000 0.03116 0.03089 1.99197 D5 -2.20229 -0.01557 0.00000 0.02872 0.02838 -2.17391 D6 -0.15811 0.01557 0.00000 0.03322 0.03302 -0.12509 D7 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00007 D12 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D13 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D14 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D15 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00010 D16 3.14142 0.00001 0.00000 0.00011 0.00011 3.14153 D17 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D18 -0.00014 0.00001 0.00000 0.00010 0.00010 -0.00004 D19 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D22 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D23 -0.00015 0.00001 0.00000 0.00007 0.00007 -0.00008 D24 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D25 3.14143 0.00000 0.00000 0.00007 0.00007 3.14151 D26 -0.00019 0.00000 0.00000 -0.00008 -0.00009 -0.00028 D27 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00015 D28 -3.14135 -0.00001 0.00000 0.00009 0.00008 -3.14127 D29 -3.14133 -0.00001 0.00000 -0.00015 -0.00015 -3.14148 D30 0.00029 -0.00002 0.00000 -0.00001 -0.00001 0.00028 D31 -1.08684 0.00000 0.00000 0.07436 0.07193 -1.01491 D32 1.08589 0.00000 0.00000 -0.07438 -0.07196 1.01393 D33 2.05470 0.00001 0.00000 0.07445 0.07203 2.12673 D34 -2.05576 0.00001 0.00000 -0.07429 -0.07186 -2.12762 D35 -3.14153 -0.00002 0.00000 0.00007 0.00007 -3.14147 D36 1.02640 0.01591 0.00000 -0.00322 -0.00323 1.02317 D37 -1.02698 -0.01590 0.00000 0.00378 0.00379 -1.02319 D38 0.00003 -0.00002 0.00000 -0.00008 -0.00008 -0.00006 D39 -2.11523 0.01591 0.00000 -0.00337 -0.00338 -2.11860 D40 2.11457 -0.01590 0.00000 0.00363 0.00364 2.11822 Item Value Threshold Converged? Maximum Force 0.149630 0.000450 NO RMS Force 0.031268 0.000300 NO Maximum Displacement 0.241287 0.001800 NO RMS Displacement 0.071528 0.001200 NO Predicted change in Energy=-1.798153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.756320 -0.078764 -0.000076 2 8 0 2.488405 -0.103615 1.247077 3 8 0 2.487811 -0.103860 -1.247561 4 6 0 -3.132721 -0.663432 -0.000120 5 6 0 -1.927962 -1.382772 -0.000042 6 6 0 -1.913555 1.439325 0.000167 7 6 0 -3.125802 0.732730 0.000024 8 1 0 -4.079456 -1.202328 -0.000289 9 1 0 -1.938706 -2.471156 -0.000131 10 1 0 -1.910512 2.527530 0.000261 11 1 0 -4.067045 1.281261 0.000015 12 6 0 -0.721413 -0.688861 0.000178 13 6 0 -0.716785 0.729692 0.000194 14 6 0 0.632486 -1.331730 0.000361 15 6 0 0.645814 1.328386 0.000004 16 1 0 0.754082 -1.995971 0.882104 17 1 0 0.754047 -1.996676 -0.880848 18 1 0 0.808308 1.984787 0.877962 19 1 0 0.808082 1.984486 -0.878254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446360 0.000000 3 O 1.446349 2.494638 0.000000 4 C 4.923877 5.784976 5.784429 0.000000 5 C 3.908244 4.764016 4.763504 1.403173 0.000000 6 C 3.971471 4.828323 4.828071 2.430628 2.822134 7 C 4.949106 5.811535 5.811111 1.396179 2.431084 8 H 5.942953 6.774946 6.774314 1.089365 2.159048 9 H 4.401904 5.173016 5.172449 2.166457 1.088437 10 H 4.498714 5.275220 5.275085 3.417021 3.910341 11 H 5.980071 6.815201 6.814774 2.157497 3.416541 12 C 2.551741 3.492878 3.492592 2.411442 1.391860 13 C 2.601894 3.538695 3.538522 2.788824 2.435047 14 C 1.683131 2.550883 2.550923 3.824056 2.560957 15 C 1.792566 2.645932 2.645883 4.271378 3.738275 16 H 2.336323 2.592699 3.334872 4.202525 2.889213 17 H 2.336386 3.334628 2.592908 4.202403 2.888922 18 H 2.434732 2.705623 3.420676 4.828643 4.427021 19 H 2.434616 3.420626 2.705377 4.828304 4.426695 6 7 8 9 10 6 C 0.000000 7 C 1.403146 0.000000 8 H 3.416059 2.157291 0.000000 9 H 3.910561 3.416735 2.488521 0.000000 10 H 1.088210 2.167542 4.314645 4.998765 0.000000 11 H 2.159283 1.089414 2.483620 4.313984 2.490746 12 C 2.439339 2.793208 3.397073 2.158328 3.429158 13 C 1.391344 2.409019 3.878177 3.426152 2.158056 14 C 3.763120 4.287975 4.713719 2.812352 4.621767 15 C 2.561773 3.818364 5.360289 4.595244 2.823607 16 H 4.437945 4.824663 4.977105 2.873195 5.323511 17 H 4.438287 4.824814 4.976859 2.872580 5.323971 18 H 2.911458 4.220858 5.900785 5.307783 2.908077 19 H 2.911381 4.220630 5.900393 5.307419 2.908168 11 12 13 14 15 11 H 0.000000 12 C 3.882607 0.000000 13 C 3.395360 1.418560 0.000000 14 C 5.377111 1.498774 2.463736 0.000000 15 C 4.713095 2.436923 1.488325 2.660150 0.000000 16 H 5.895896 2.159494 3.220319 1.110618 3.441100 17 H 5.896077 2.159530 3.220662 1.110612 3.441460 18 H 5.003479 3.202958 2.161400 3.435169 1.108186 19 H 5.003274 3.202778 2.161342 3.435126 1.108213 16 17 18 19 16 H 0.000000 17 H 1.762953 0.000000 18 H 3.981129 4.352976 0.000000 19 H 4.352679 3.981530 1.756216 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 16 0 1.785895 0.003581 0.000080 2 8 0 2.518397 0.006116 -1.247073 3 8 0 2.517811 0.006378 1.247565 4 6 0 -3.083064 0.736933 0.000123 5 6 0 -1.856948 1.419234 0.000046 6 6 0 -1.928529 -1.401992 -0.000164 7 6 0 -3.118686 -0.658791 -0.000020 8 1 0 -4.012941 1.304424 0.000293 9 1 0 -1.834527 2.507440 0.000135 10 1 0 -1.958643 -2.489785 -0.000257 11 1 0 -4.076203 -1.178391 -0.000011 12 6 0 -0.672100 0.688884 -0.000175 13 6 0 -0.710694 -0.729151 -0.000190 14 6 0 0.700757 1.290206 -0.000357 15 6 0 0.633032 -1.369082 0.000000 16 1 0 0.842534 1.950433 -0.882100 17 1 0 0.842520 1.951139 0.880852 18 1 0 0.775451 -2.030129 -0.877958 19 1 0 0.775235 -2.029821 0.878258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5448046 0.6837564 0.6074754 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0442145414 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000009 -0.000001 0.009344 Ang= 1.07 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) = -0.968046759357E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9972 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 16 0.027798325 0.036918169 -0.000000027 2 8 0.003833932 0.002344833 0.002916028 3 8 0.003836226 0.002341777 -0.002925175 4 6 0.000087271 0.000410365 0.000000224 5 6 -0.000084461 -0.000504787 0.000005474 6 6 -0.000551114 -0.000348689 0.000001725 7 6 0.000090602 -0.000398958 0.000001307 8 1 0.000004135 -0.000070388 0.000000106 9 1 -0.000209438 -0.000013591 0.000000100 10 1 -0.000050948 0.000030783 -0.000001582 11 1 -0.000045875 0.000055845 -0.000000601 12 6 -0.003750520 -0.002723424 -0.000001911 13 6 0.002907645 -0.000207735 -0.000006816 14 6 -0.032520816 -0.027926468 0.000008538 15 6 0.002326597 -0.000599866 -0.000008804 16 1 -0.001852844 -0.005207686 0.001725033 17 1 -0.001850910 -0.005203543 -0.001721264 18 1 0.000017748 0.000549086 -0.000315843 19 1 0.000014447 0.000554276 0.000323488 ------------------------------------------------------------------- Cartesian Forces: Max 0.036918169 RMS 0.008517575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145662316 RMS 0.029706981 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.28170 -0.00232 0.00464 0.01202 0.01304 Eigenvalues --- 0.01393 0.01785 0.02010 0.02575 0.02744 Eigenvalues --- 0.03014 0.03181 0.03311 0.04801 0.07783 Eigenvalues --- 0.08249 0.08859 0.09034 0.10878 0.10950 Eigenvalues --- 0.11018 0.11383 0.13343 0.13350 0.14988 Eigenvalues --- 0.15651 0.16122 0.16180 0.17478 0.22579 Eigenvalues --- 0.25196 0.25253 0.25778 0.26178 0.26432 Eigenvalues --- 0.26652 0.27269 0.27889 0.28156 0.35840 Eigenvalues --- 0.39698 0.40679 0.45460 0.47900 0.51314 Eigenvalues --- 0.52042 0.53278 0.54069 0.67802 0.74479 Eigenvalues --- 4.41661 Eigenvectors required to have negative eigenvalues: D33 D32 D31 D34 A24 1 -0.33706 0.33671 -0.33650 0.33615 0.31758 R3 A22 A23 A25 D3 1 0.28579 0.23051 0.23020 -0.16880 0.16305 RFO step: Lambda0=4.635203181D-03 Lambda=-1.82374554D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08953911 RMS(Int)= 0.01290018 Iteration 2 RMS(Cart)= 0.02796918 RMS(Int)= 0.00294971 Iteration 3 RMS(Cart)= 0.00050929 RMS(Int)= 0.00294199 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00294199 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73322 0.00441 0.00000 -0.00406 -0.00406 2.72916 R2 2.73320 0.00442 0.00000 -0.00495 -0.00495 2.72826 R3 3.38746 -0.01069 0.00000 -0.01466 -0.01466 3.37280 R4 2.65161 -0.01051 0.00000 -0.00629 -0.00781 2.64380 R5 2.63840 -0.01608 0.00000 0.00329 0.00117 2.63956 R6 2.05860 0.00003 0.00000 -0.00018 -0.00018 2.05842 R7 2.05685 0.00002 0.00000 0.00067 0.00067 2.05752 R8 2.63023 0.00591 0.00000 0.00904 0.00970 2.63994 R9 2.65156 -0.00560 0.00000 -0.00590 -0.00653 2.64503 R10 2.05642 0.00003 0.00000 0.00066 0.00066 2.05708 R11 2.62926 0.01071 0.00000 0.00974 0.01117 2.64043 R12 2.05869 0.00007 0.00000 -0.00049 -0.00049 2.05820 R13 2.68069 0.05746 0.00000 -0.00778 -0.00561 2.67508 R14 2.83227 -0.01628 0.00000 -0.02732 -0.02732 2.80495 R15 2.81253 0.05157 0.00000 0.00103 0.00103 2.81356 R16 2.09876 0.00428 0.00000 -0.01111 -0.01111 2.08765 R17 2.09875 0.00428 0.00000 -0.01217 -0.01217 2.08658 R18 2.09417 0.00008 0.00000 0.00333 0.00333 2.09750 R19 2.09422 0.00007 0.00000 -0.00063 -0.00063 2.09359 A1 2.07994 -0.00033 0.00000 0.01499 0.01474 2.09467 A2 1.90394 -0.00282 0.00000 0.00516 0.00500 1.90894 A3 1.90390 -0.00282 0.00000 0.01121 0.01105 1.91495 A4 2.10411 -0.00380 0.00000 -0.00345 -0.00495 2.09916 A5 2.08585 0.00183 0.00000 0.00344 0.00401 2.08985 A6 2.09323 0.00196 0.00000 0.00001 0.00059 2.09382 A7 2.09920 -0.00894 0.00000 0.00086 0.00009 2.09929 A8 2.08140 0.01744 0.00000 0.00672 0.00819 2.08958 A9 2.10259 -0.00851 0.00000 -0.00758 -0.00835 2.09424 A10 2.10133 -0.01385 0.00000 -0.00367 -0.00520 2.09613 A11 2.07863 0.02759 0.00000 0.00845 0.01134 2.08997 A12 2.10322 -0.01374 0.00000 -0.00478 -0.00626 2.09697 A13 2.10349 0.00115 0.00000 -0.00310 -0.00369 2.09980 A14 2.09350 -0.00055 0.00000 -0.00002 0.00016 2.09365 A15 2.08620 -0.00060 0.00000 0.00312 0.00327 2.08947 A16 2.09598 -0.00545 0.00000 -0.00206 -0.00148 2.09450 A17 2.17636 -0.07184 0.00000 -0.01444 -0.02184 2.15452 A18 2.01084 0.07730 0.00000 0.01650 0.00926 2.02010 A19 2.10276 -0.03693 0.00000 -0.00656 -0.01283 2.08993 A20 2.19238 -0.10873 0.00000 -0.03720 -0.05024 2.14215 A21 1.98804 0.14566 0.00000 0.04380 0.02733 2.01537 A22 1.93428 -0.00305 0.00000 0.02703 0.02553 1.95982 A23 1.93434 -0.00304 0.00000 0.04308 0.04161 1.97595 A24 1.83368 -0.00178 0.00000 0.05126 0.04868 1.88236 A25 1.82493 0.12882 0.00000 0.00544 0.00534 1.83027 A26 1.95429 -0.03733 0.00000 -0.01111 -0.01113 1.94316 A27 1.95411 -0.03732 0.00000 0.00812 0.00802 1.96214 A28 1.95240 -0.03763 0.00000 -0.01462 -0.01463 1.93777 A29 1.95229 -0.03762 0.00000 0.00988 0.00980 1.96209 A30 1.82938 0.01520 0.00000 0.00198 0.00204 1.83142 D1 -1.99223 -0.00240 0.00000 0.00913 0.00920 -1.98303 D2 0.12507 0.01274 0.00000 -0.01123 -0.01115 0.11392 D3 2.17388 -0.01753 0.00000 -0.01071 -0.01069 2.16320 D4 1.99197 0.00239 0.00000 -0.02314 -0.02319 1.96878 D5 -2.17391 0.01753 0.00000 -0.04350 -0.04354 -2.21745 D6 -0.12509 -0.01274 0.00000 -0.04298 -0.04308 -0.16817 D7 3.14157 0.00000 0.00000 -0.05319 -0.05331 3.08826 D8 0.00000 0.00000 0.00000 -0.04131 -0.04046 -0.04046 D9 -0.00002 0.00000 0.00000 -0.02449 -0.02477 -0.02479 D10 -3.14159 0.00000 0.00000 -0.01261 -0.01192 3.12967 D11 0.00007 0.00000 0.00000 0.01245 0.01301 0.01308 D12 -3.14154 0.00000 0.00000 0.03843 0.03782 -3.10371 D13 -3.14153 0.00000 0.00000 -0.01637 -0.01559 3.12606 D14 0.00005 0.00000 0.00000 0.00960 0.00922 0.00927 D15 -0.00010 0.00000 0.00000 0.00373 0.00210 0.00200 D16 3.14153 -0.00001 0.00000 -0.18454 -0.18512 2.95641 D17 3.14151 0.00000 0.00000 0.01563 0.01491 -3.12677 D18 -0.00004 -0.00001 0.00000 -0.17264 -0.17232 -0.17236 D19 3.14157 0.00000 0.00000 0.03894 0.03681 -3.10480 D20 -0.00001 0.00000 0.00000 0.01307 0.01206 0.01205 D21 -0.00002 0.00000 0.00000 0.05430 0.05319 0.05316 D22 3.14158 0.00000 0.00000 0.02843 0.02844 -3.11317 D23 -0.00008 -0.00001 0.00000 -0.09185 -0.09104 -0.09112 D24 3.14132 0.00001 0.00000 0.21214 0.20616 -2.93571 D25 3.14151 0.00000 0.00000 -0.07648 -0.07466 3.06685 D26 -0.00028 0.00001 0.00000 0.22752 0.22254 0.22226 D27 0.00015 0.00000 0.00000 0.06361 0.06375 0.06390 D28 -3.14127 0.00001 0.00000 -0.20671 -0.21260 2.92932 D29 -3.14148 0.00001 0.00000 0.23469 0.23704 -2.90444 D30 0.00028 0.00002 0.00000 -0.03562 -0.03931 -0.03902 D31 -1.01491 0.00297 0.00000 0.14932 0.14828 -0.86663 D32 1.01393 -0.00296 0.00000 0.25537 0.25627 1.27021 D33 2.12673 0.00296 0.00000 -0.03073 -0.03163 2.09509 D34 -2.12762 -0.00296 0.00000 0.07532 0.07636 -2.05126 D35 -3.14147 0.00000 0.00000 -0.25697 -0.25645 2.88527 D36 1.02317 -0.01515 0.00000 -0.23893 -0.23843 0.78474 D37 -1.02319 0.01516 0.00000 -0.23831 -0.23773 -1.26092 D38 -0.00006 0.00000 0.00000 0.02960 0.02905 0.02899 D39 -2.11860 -0.01515 0.00000 0.04764 0.04707 -2.07154 D40 2.11822 0.01516 0.00000 0.04825 0.04776 2.16598 Item Value Threshold Converged? Maximum Force 0.145662 0.000450 NO RMS Force 0.029707 0.000300 NO Maximum Displacement 0.398158 0.001800 NO RMS Displacement 0.102359 0.001200 NO Predicted change in Energy=-7.497739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.770734 -0.044463 0.052151 2 8 0 2.361138 -0.064789 1.370012 3 8 0 2.615164 -0.083746 -1.118215 4 6 0 -3.134244 -0.660998 0.049608 5 6 0 -1.941797 -1.386684 -0.043980 6 6 0 -1.893421 1.421404 -0.036875 7 6 0 -3.109619 0.735536 0.060982 8 1 0 -4.082510 -1.189210 0.140678 9 1 0 -1.956530 -2.474600 -0.002909 10 1 0 -1.874932 2.508928 0.006813 11 1 0 -4.037766 1.294997 0.169608 12 6 0 -0.727131 -0.709208 -0.175165 13 6 0 -0.705960 0.705786 -0.210503 14 6 0 0.595938 -1.370935 -0.053508 15 6 0 0.638306 1.329828 -0.068182 16 1 0 0.671436 -1.992523 0.856642 17 1 0 0.845226 -2.008071 -0.920170 18 1 0 0.685449 1.972263 0.835721 19 1 0 0.881919 2.005515 -0.911684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444212 0.000000 3 O 1.443732 2.501233 0.000000 4 C 4.943575 5.683146 5.895144 0.000000 5 C 3.948884 4.718265 4.859786 1.399038 0.000000 6 C 3.947495 4.721162 4.874639 2.425596 2.808513 7 C 4.942299 5.681836 5.902107 1.396797 2.424591 8 H 5.964793 6.655538 6.904035 1.089271 2.157718 9 H 4.449842 5.131701 5.278302 2.163081 1.088791 10 H 4.451150 5.140682 5.305526 3.411177 3.896517 11 H 5.962099 6.651012 6.915266 2.157932 3.410296 12 C 2.594781 3.512870 3.528666 2.418065 1.396995 13 C 2.601129 3.535379 3.532303 2.798628 2.435868 14 C 1.775060 2.616937 2.620636 3.798539 2.537802 15 C 1.784811 2.642255 2.647401 4.267247 3.746592 16 H 2.377100 2.614345 3.364754 4.111868 2.829690 17 H 2.378599 3.364412 2.622009 4.311758 2.986859 18 H 2.420539 2.691279 3.430574 4.705539 4.354173 19 H 2.433388 3.417658 2.722463 4.915683 4.498144 6 7 8 9 10 6 C 0.000000 7 C 1.399689 0.000000 8 H 3.411590 2.158128 0.000000 9 H 3.896663 3.411549 2.488501 0.000000 10 H 1.088559 2.161552 4.309008 4.984205 0.000000 11 H 2.157969 1.089153 2.484779 4.309428 2.485555 12 C 2.432871 2.796300 3.404222 2.158171 3.421544 13 C 1.397254 2.419125 3.887857 3.423723 2.159871 14 C 3.740900 4.263974 4.686001 2.781317 4.600236 15 C 2.533575 3.796947 5.354931 4.605552 2.777096 16 H 4.362540 4.729879 4.874210 2.806676 5.241112 17 H 4.476795 4.912315 5.106713 2.984770 5.353675 18 H 2.777668 4.065988 5.762937 5.240033 2.744203 19 H 2.967994 4.300152 5.996607 5.380901 2.949117 11 12 13 14 15 11 H 0.000000 12 C 3.885358 0.000000 13 C 3.404789 1.415594 0.000000 14 C 5.350532 1.484316 2.456086 0.000000 15 C 4.682244 2.456325 1.488870 2.701136 0.000000 16 H 5.784150 2.160443 3.211992 1.104737 3.448828 17 H 5.995122 2.171264 3.205437 1.104170 3.451126 18 H 4.817796 3.194927 2.152804 3.460594 1.109948 19 H 5.086977 3.240559 2.168481 3.495521 1.107879 16 17 18 19 16 H 0.000000 17 H 1.785358 0.000000 18 H 3.964866 4.353360 0.000000 19 H 4.376710 4.013763 1.758730 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 16 0 1.798450 -0.006732 -0.037863 2 8 0 2.398286 0.002815 -1.351580 3 8 0 2.635334 0.015179 1.138363 4 6 0 -3.093348 0.706204 -0.068867 5 6 0 -1.887535 1.408224 0.033554 6 6 0 -1.894364 -1.400267 0.024605 7 6 0 -3.096124 -0.690537 -0.081153 8 1 0 -4.030384 1.253032 -0.166103 9 1 0 -1.880576 2.496245 -0.006774 10 1 0 -1.896970 -2.487916 -0.019797 11 1 0 -4.034321 -1.231556 -0.196649 12 6 0 -0.687374 0.706893 0.172636 13 6 0 -0.694290 -0.708266 0.207022 14 6 0 0.649271 1.342534 0.060673 15 6 0 0.638395 -1.358549 0.073545 16 1 0 0.743308 1.963098 -0.848448 17 1 0 0.905016 1.974087 0.929538 18 1 0 0.679173 -2.001209 -0.830507 19 1 0 0.862800 -2.039438 0.918193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5164347 0.6829057 0.6072737 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 341.6179920013 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001331 -0.006779 -0.003664 Ang= 0.90 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) = -0.966373838502E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9972 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 16 -0.002036678 0.004246621 -0.001125916 2 8 0.002887015 0.001757409 0.001200458 3 8 0.002933621 0.001655885 -0.000607424 4 6 -0.000635099 0.000046705 -0.000324166 5 6 0.001153504 -0.001207386 -0.004478739 6 6 -0.000575936 0.000949736 -0.008644052 7 6 -0.000280368 0.000242913 -0.000549360 8 1 -0.000061981 -0.000110240 -0.000021800 9 1 -0.000129721 -0.000075435 -0.000140494 10 1 0.000051070 0.000121131 -0.000026011 11 1 -0.000075656 0.000124288 0.000008520 12 6 -0.005811320 -0.002627312 0.007137599 13 6 -0.002760532 0.002013971 0.018983165 14 6 0.006735537 0.004504048 -0.004574233 15 6 0.005243676 -0.001480261 -0.005361565 16 1 -0.003185098 -0.005966137 -0.000067466 17 1 -0.003183425 -0.005710248 -0.000698255 18 1 -0.000148256 0.001263415 -0.000613317 19 1 -0.000120352 0.000250898 -0.000096944 ------------------------------------------------------------------- Cartesian Forces: Max 0.018983165 RMS 0.003856191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022181917 RMS 0.005385921 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.27398 0.00373 0.01192 0.01237 0.01334 Eigenvalues --- 0.01527 0.01903 0.02161 0.02586 0.02758 Eigenvalues --- 0.03013 0.03230 0.03406 0.04899 0.07775 Eigenvalues --- 0.08264 0.08858 0.09030 0.10875 0.10946 Eigenvalues --- 0.11018 0.11455 0.13147 0.13353 0.14617 Eigenvalues --- 0.15577 0.16043 0.16180 0.17411 0.22572 Eigenvalues --- 0.25196 0.25279 0.25779 0.26174 0.26427 Eigenvalues --- 0.26646 0.27264 0.27875 0.28155 0.35800 Eigenvalues --- 0.39719 0.40677 0.45353 0.47900 0.51303 Eigenvalues --- 0.51974 0.53209 0.54028 0.67746 0.74356 Eigenvalues --- 4.35014 Eigenvectors required to have negative eigenvalues: D31 D33 D34 D32 R3 1 0.36491 0.35089 -0.34582 -0.33181 -0.28864 A24 A22 A23 A25 D3 1 -0.28429 -0.21046 -0.20833 0.16802 -0.16691 RFO step: Lambda0=1.005429621D-03 Lambda=-8.01067105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07160918 RMS(Int)= 0.00303105 Iteration 2 RMS(Cart)= 0.00840834 RMS(Int)= 0.00138399 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00138397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72916 0.00225 0.00000 -0.00137 -0.00137 2.72779 R2 2.72826 0.00216 0.00000 0.00096 0.00096 2.72922 R3 3.37280 -0.00353 0.00000 0.00338 0.00338 3.37618 R4 2.64380 -0.00071 0.00000 0.00181 0.00108 2.64488 R5 2.63956 -0.00183 0.00000 0.00440 0.00328 2.64284 R6 2.05842 0.00011 0.00000 -0.00003 -0.00003 2.05839 R7 2.05752 0.00007 0.00000 0.00030 0.00030 2.05782 R8 2.63994 0.00049 0.00000 -0.00011 0.00028 2.64022 R9 2.64503 -0.00050 0.00000 0.00044 0.00004 2.64507 R10 2.05708 0.00012 0.00000 0.00028 0.00028 2.05736 R11 2.64043 0.00157 0.00000 -0.00130 -0.00057 2.63986 R12 2.05820 0.00013 0.00000 -0.00008 -0.00008 2.05812 R13 2.67508 0.01297 0.00000 -0.00346 -0.00234 2.67274 R14 2.80495 0.00309 0.00000 0.00102 0.00102 2.80598 R15 2.81356 0.01050 0.00000 0.00094 0.00094 2.81450 R16 2.08765 0.00308 0.00000 -0.00307 -0.00307 2.08458 R17 2.08658 0.00312 0.00000 0.00149 0.00149 2.08806 R18 2.09750 0.00023 0.00000 -0.00426 -0.00426 2.09324 R19 2.09359 0.00020 0.00000 0.00380 0.00380 2.09739 A1 2.09467 -0.00132 0.00000 0.00288 0.00289 2.09756 A2 1.90894 -0.00135 0.00000 0.00596 0.00597 1.91491 A3 1.91495 -0.00134 0.00000 -0.00568 -0.00567 1.90928 A4 2.09916 -0.00022 0.00000 0.00186 0.00109 2.10026 A5 2.08985 0.00004 0.00000 -0.00024 0.00002 2.08987 A6 2.09382 0.00022 0.00000 -0.00102 -0.00077 2.09305 A7 2.09929 -0.00149 0.00000 0.00174 0.00129 2.10057 A8 2.08958 0.00279 0.00000 -0.00121 -0.00038 2.08920 A9 2.09424 -0.00130 0.00000 -0.00038 -0.00084 2.09341 A10 2.09613 -0.00209 0.00000 0.00228 0.00151 2.09764 A11 2.08997 0.00421 0.00000 -0.00366 -0.00212 2.08785 A12 2.09697 -0.00213 0.00000 0.00145 0.00067 2.09764 A13 2.09980 0.00040 0.00000 0.00036 -0.00003 2.09976 A14 2.09365 -0.00009 0.00000 -0.00036 -0.00025 2.09341 A15 2.08947 -0.00027 0.00000 0.00041 0.00053 2.09000 A16 2.09450 -0.00143 0.00000 -0.00167 -0.00156 2.09294 A17 2.15452 -0.01245 0.00000 0.00793 0.00397 2.15849 A18 2.02010 0.01449 0.00000 0.01466 0.01072 2.03082 A19 2.08993 -0.00555 0.00000 0.00923 0.00613 2.09607 A20 2.14215 -0.01515 0.00000 0.01858 0.01097 2.15311 A21 2.01537 0.02218 0.00000 0.02319 0.01559 2.03097 A22 1.95982 -0.00420 0.00000 0.01067 0.01066 1.97048 A23 1.97595 -0.00472 0.00000 -0.00951 -0.00951 1.96644 A24 1.88236 -0.00198 0.00000 0.01471 0.01470 1.89706 A25 1.83027 0.02145 0.00000 -0.00156 -0.00188 1.82839 A26 1.94316 -0.00502 0.00000 0.02334 0.02323 1.96639 A27 1.96214 -0.00673 0.00000 -0.02277 -0.02292 1.93921 A28 1.93777 -0.00585 0.00000 0.01580 0.01562 1.95339 A29 1.96209 -0.00685 0.00000 -0.01458 -0.01482 1.94727 A30 1.83142 0.00208 0.00000 0.00071 0.00092 1.83235 D1 -1.98303 -0.00256 0.00000 0.00885 0.00887 -1.97416 D2 0.11392 0.00075 0.00000 0.03930 0.03942 0.15334 D3 2.16320 -0.00438 0.00000 0.04088 0.04073 2.20393 D4 1.96878 0.00145 0.00000 0.00471 0.00473 1.97352 D5 -2.21745 0.00475 0.00000 0.03516 0.03529 -2.18217 D6 -0.16817 -0.00038 0.00000 0.03674 0.03660 -0.13158 D7 3.08826 0.00201 0.00000 0.04602 0.04576 3.13402 D8 -0.04046 0.00175 0.00000 0.03187 0.03168 -0.00879 D9 -0.02479 0.00070 0.00000 0.02175 0.02169 -0.00310 D10 3.12967 0.00044 0.00000 0.00760 0.00761 3.13728 D11 0.01308 -0.00003 0.00000 -0.00934 -0.00922 0.00386 D12 -3.10371 -0.00143 0.00000 -0.02846 -0.02820 -3.13191 D13 3.12606 0.00129 0.00000 0.01500 0.01491 3.14097 D14 0.00927 -0.00011 0.00000 -0.00412 -0.00407 0.00520 D15 0.00200 -0.00132 0.00000 -0.00591 -0.00595 -0.00395 D16 2.95641 0.00426 0.00000 0.13352 0.13307 3.08947 D17 -3.12677 -0.00158 0.00000 -0.02004 -0.01999 3.13643 D18 -0.17236 0.00400 0.00000 0.11939 0.11903 -0.05333 D19 -3.10480 -0.00242 0.00000 -0.03455 -0.03431 -3.13911 D20 0.01205 -0.00102 0.00000 -0.01549 -0.01537 -0.00332 D21 0.05316 -0.00192 0.00000 -0.03958 -0.03925 0.01391 D22 -3.11317 -0.00052 0.00000 -0.02051 -0.02032 -3.13349 D23 -0.09112 0.00266 0.00000 0.06472 0.06451 -0.02661 D24 -2.93571 -0.00709 0.00000 -0.14605 -0.14567 -3.08138 D25 3.06685 0.00316 0.00000 0.05968 0.05956 3.12641 D26 0.22226 -0.00658 0.00000 -0.15109 -0.15062 0.07164 D27 0.06390 -0.00111 0.00000 -0.04218 -0.04215 0.02175 D28 2.92932 0.00217 0.00000 0.15326 0.15310 3.08242 D29 -2.90444 -0.00360 0.00000 -0.17070 -0.17067 -3.07511 D30 -0.03902 -0.00033 0.00000 0.02474 0.02458 -0.01444 D31 -0.86663 0.00292 0.00000 -0.12633 -0.12678 -0.99340 D32 1.27021 -0.00652 0.00000 -0.10583 -0.10626 1.16394 D33 2.09509 0.00686 0.00000 0.00607 0.00651 2.10160 D34 -2.05126 -0.00258 0.00000 0.02658 0.02702 -2.02424 D35 2.88527 0.00339 0.00000 0.17150 0.17207 3.05734 D36 0.78474 -0.00038 0.00000 0.13609 0.13661 0.92135 D37 -1.26092 0.00529 0.00000 0.13415 0.13482 -1.12610 D38 0.02899 -0.00192 0.00000 -0.02881 -0.02941 -0.00041 D39 -2.07154 -0.00569 0.00000 -0.06421 -0.06487 -2.13640 D40 2.16598 -0.00002 0.00000 -0.06616 -0.06665 2.09933 Item Value Threshold Converged? Maximum Force 0.022182 0.000450 NO RMS Force 0.005386 0.000300 NO Maximum Displacement 0.288298 0.001800 NO RMS Displacement 0.069760 0.001200 NO Predicted change in Energy=-4.522809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.794063 -0.028963 0.032031 2 8 0 2.473373 -0.047022 1.305553 3 8 0 2.553031 -0.062167 -1.196258 4 6 0 -3.143428 -0.660685 0.019375 5 6 0 -1.949260 -1.390031 -0.011081 6 6 0 -1.896153 1.421252 -0.005934 7 6 0 -3.117172 0.737593 0.024262 8 1 0 -4.097157 -1.186314 0.043581 9 1 0 -1.969183 -2.478795 -0.007782 10 1 0 -1.877958 2.509790 0.000270 11 1 0 -4.050028 1.298717 0.057158 12 6 0 -0.726537 -0.715018 -0.047347 13 6 0 -0.701487 0.699074 -0.057942 14 6 0 0.591834 -1.397500 -0.017008 15 6 0 0.643714 1.337094 -0.018160 16 1 0 0.719874 -2.044775 0.867018 17 1 0 0.781989 -1.997065 -0.925464 18 1 0 0.752586 2.018866 0.848050 19 1 0 0.819299 1.974979 -0.909297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443484 0.000000 3 O 1.444240 2.503125 0.000000 4 C 4.977755 5.794764 5.855393 0.000000 5 C 3.983319 4.805921 4.841331 1.399611 0.000000 6 C 3.965131 4.792556 4.838662 2.427096 2.811789 7 C 4.970704 5.788914 5.854954 1.398533 2.427355 8 H 6.003838 6.786931 6.857544 1.089253 2.158229 9 H 4.490577 5.232081 5.263362 2.164512 1.088952 10 H 4.464305 5.212978 5.261208 3.413751 3.900489 11 H 5.993059 6.776744 6.857364 2.159307 3.412806 12 C 2.613502 3.537793 3.535785 2.418422 1.397143 13 C 2.601135 3.534900 3.530883 2.796068 2.433822 14 C 1.822266 2.667049 2.649535 3.807414 2.541111 15 C 1.786598 2.648706 2.644114 4.281936 3.763080 16 H 2.431991 2.694084 3.398280 4.190382 2.885138 17 H 2.411331 3.411874 2.636996 4.252943 2.943519 18 H 2.438066 2.727327 3.428046 4.800585 4.433808 19 H 2.419100 3.424910 2.690379 4.848954 4.449156 6 7 8 9 10 6 C 0.000000 7 C 1.399710 0.000000 8 H 3.412664 2.159204 0.000000 9 H 3.900732 3.415269 2.490265 0.000000 10 H 1.088708 2.162617 4.311370 4.989426 0.000000 11 H 2.158279 1.089111 2.485515 4.313205 2.487533 12 C 2.435850 2.798275 3.404625 2.157926 3.424533 13 C 1.396952 2.417391 3.885302 3.421757 2.160131 14 C 3.759730 4.279842 4.694136 2.779944 4.622455 15 C 2.541291 3.808604 5.370965 4.624754 2.781077 16 H 4.429333 4.814014 4.961733 2.860887 5.314513 17 H 4.438792 4.856314 5.040082 2.939923 5.314512 18 H 2.846446 4.158764 5.868591 5.326297 2.807044 19 H 2.914851 4.230657 5.922271 5.331459 2.896296 11 12 13 14 15 11 H 0.000000 12 C 3.887369 0.000000 13 C 3.403755 1.414353 0.000000 14 C 5.368609 1.484858 2.463732 0.000000 15 C 4.694503 2.467712 1.489368 2.735086 0.000000 16 H 5.881052 2.167123 3.225605 1.103114 3.496624 17 H 5.930945 2.165729 3.197258 1.104956 3.458169 18 H 4.920287 3.234758 2.162638 3.527850 1.107694 19 H 5.010160 3.220038 2.159983 3.495931 1.109888 16 17 18 19 16 H 0.000000 17 H 1.794192 0.000000 18 H 4.063817 4.390207 0.000000 19 H 4.395861 3.972251 1.759160 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 16 0 1.814606 -0.009418 -0.016688 2 8 0 2.499447 -0.004992 -1.287364 3 8 0 2.568813 0.016381 1.214708 4 6 0 -3.113185 0.694018 -0.026798 5 6 0 -1.908675 1.406021 0.006614 6 6 0 -1.896438 -1.405739 0.009821 7 6 0 -3.107248 -0.704502 -0.027530 8 1 0 -4.059060 1.233377 -0.056567 9 1 0 -1.912748 2.494946 0.000083 10 1 0 -1.894050 -2.494441 0.006841 11 1 0 -4.048019 -1.252106 -0.062759 12 6 0 -0.696061 0.713422 0.050016 13 6 0 -0.691624 -0.700847 0.064806 14 6 0 0.632211 1.376583 0.023296 15 6 0 0.644311 -1.358461 0.032574 16 1 0 0.773361 2.019316 -0.862047 17 1 0 0.827250 1.976001 0.930812 18 1 0 0.746892 -2.044298 -0.831191 19 1 0 0.806857 -1.996195 0.926288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5090456 0.6765115 0.6004935 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 340.8407565743 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001322 0.004820 -0.001469 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999362685656E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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 16 -0.012626399 -0.008859845 0.000238640 2 8 0.001187883 0.000830532 -0.000557857 3 8 0.001884496 0.001398477 0.000598288 4 6 0.000008817 0.000982704 -0.000269809 5 6 0.000727745 -0.000232696 -0.001435934 6 6 0.000366532 0.000041612 -0.002910767 7 6 0.000058178 -0.001114416 -0.000117442 8 1 0.000028239 -0.000042350 0.000097777 9 1 -0.000198424 0.000089242 0.000222442 10 1 0.000015498 -0.000090179 0.000274322 11 1 0.000001336 0.000042569 0.000012877 12 6 -0.003489478 -0.003753211 0.002070515 13 6 -0.002537129 0.003377418 0.006372049 14 6 0.014922657 0.018945860 -0.001446849 15 6 0.004620894 -0.004888388 -0.003649614 16 1 -0.001863983 -0.003431794 -0.001367161 17 1 -0.002503619 -0.004610824 0.001361192 18 1 -0.000055343 0.000115802 0.000082410 19 1 -0.000547898 0.001199488 0.000424921 ------------------------------------------------------------------- Cartesian Forces: Max 0.018945860 RMS 0.004270950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030581291 RMS 0.006168886 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.25569 -0.00822 0.01131 0.01205 0.01325 Eigenvalues --- 0.01416 0.01773 0.01985 0.02581 0.02743 Eigenvalues --- 0.03014 0.03243 0.03469 0.04780 0.07664 Eigenvalues --- 0.08232 0.08872 0.09024 0.10878 0.10951 Eigenvalues --- 0.11019 0.11430 0.13323 0.13361 0.14962 Eigenvalues --- 0.15646 0.16118 0.16182 0.17631 0.22606 Eigenvalues --- 0.25195 0.25244 0.25779 0.26174 0.26431 Eigenvalues --- 0.26648 0.27270 0.27892 0.28156 0.35868 Eigenvalues --- 0.39747 0.40676 0.45477 0.47900 0.51299 Eigenvalues --- 0.52036 0.53274 0.54067 0.67801 0.74512 Eigenvalues --- 4.37795 Eigenvectors required to have negative eigenvalues: D31 D33 D34 D32 R3 1 0.36498 0.35459 -0.34522 -0.33483 -0.29244 A24 A22 A23 A25 D5 1 -0.28273 -0.20542 -0.20493 0.16967 0.16525 RFO step: Lambda0=8.772985481D-05 Lambda=-8.30910662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09693551 RMS(Int)= 0.01608885 Iteration 2 RMS(Cart)= 0.01619084 RMS(Int)= 0.00144393 Iteration 3 RMS(Cart)= 0.00032791 RMS(Int)= 0.00140677 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00140677 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72779 0.00006 0.00000 -0.00058 -0.00058 2.72720 R2 2.72922 0.00045 0.00000 0.00840 0.00840 2.73762 R3 3.37618 -0.00107 0.00000 0.00017 0.00017 3.37635 R4 2.64488 0.00220 0.00000 0.00095 0.00082 2.64571 R5 2.64284 0.00262 0.00000 0.00029 0.00003 2.64288 R6 2.05839 0.00000 0.00000 0.00009 0.00009 2.05848 R7 2.05782 -0.00008 0.00000 -0.00014 -0.00014 2.05768 R8 2.64022 -0.00181 0.00000 -0.00332 -0.00319 2.63703 R9 2.64507 0.00138 0.00000 0.00125 0.00111 2.64618 R10 2.05736 -0.00009 0.00000 -0.00077 -0.00077 2.05659 R11 2.63986 -0.00278 0.00000 -0.00461 -0.00448 2.63537 R12 2.05812 0.00002 0.00000 0.00018 0.00018 2.05830 R13 2.67274 -0.01071 0.00000 -0.00097 -0.00071 2.67203 R14 2.80598 0.00433 0.00000 0.01556 0.01556 2.82154 R15 2.81450 -0.00945 0.00000 -0.00082 -0.00082 2.81368 R16 2.08458 0.00070 0.00000 -0.00259 -0.00259 2.08199 R17 2.08806 0.00095 0.00000 0.01233 0.01233 2.10039 R18 2.09324 0.00013 0.00000 -0.02254 -0.02254 2.07070 R19 2.09739 0.00026 0.00000 0.02404 0.02404 2.12143 A1 2.09756 -0.00126 0.00000 -0.00120 -0.00113 2.09643 A2 1.91491 -0.00050 0.00000 0.02211 0.02216 1.93707 A3 1.90928 -0.00075 0.00000 -0.03402 -0.03398 1.87530 A4 2.10026 0.00103 0.00000 0.00294 0.00279 2.10305 A5 2.08987 -0.00056 0.00000 0.00007 0.00009 2.08997 A6 2.09305 -0.00046 0.00000 -0.00295 -0.00292 2.09012 A7 2.10057 0.00184 0.00000 0.00425 0.00401 2.10458 A8 2.08920 -0.00411 0.00000 -0.00464 -0.00446 2.08474 A9 2.09341 0.00227 0.00000 0.00037 0.00014 2.09355 A10 2.09764 0.00297 0.00000 0.00519 0.00499 2.10264 A11 2.08785 -0.00591 0.00000 -0.00777 -0.00756 2.08029 A12 2.09764 0.00295 0.00000 0.00239 0.00222 2.09986 A13 2.09976 0.00017 0.00000 0.00217 0.00204 2.10180 A14 2.09341 -0.00005 0.00000 -0.00278 -0.00272 2.09069 A15 2.09000 -0.00012 0.00000 0.00062 0.00068 2.09068 A16 2.09294 0.00161 0.00000 -0.00002 -0.00022 2.09273 A17 2.15849 0.01589 0.00000 0.01475 0.01355 2.17204 A18 2.03082 -0.01747 0.00000 -0.01162 -0.01281 2.01801 A19 2.09607 0.00722 0.00000 0.00806 0.00760 2.10366 A20 2.15311 0.02343 0.00000 0.02433 0.02289 2.17600 A21 2.03097 -0.03058 0.00000 -0.02602 -0.02745 2.00351 A22 1.97048 -0.00233 0.00000 0.00101 0.00108 1.97156 A23 1.96644 -0.00248 0.00000 -0.03921 -0.03913 1.92730 A24 1.89706 -0.00252 0.00000 0.04889 0.04901 1.94608 A25 1.82839 -0.02430 0.00000 -0.01040 -0.01702 1.81137 A26 1.96639 0.00709 0.00000 0.10692 0.10404 2.07043 A27 1.93921 0.00781 0.00000 -0.09384 -0.09704 1.84218 A28 1.95339 0.00672 0.00000 0.07477 0.07067 2.02405 A29 1.94727 0.00714 0.00000 -0.07710 -0.08133 1.86594 A30 1.83235 -0.00335 0.00000 -0.00289 0.00169 1.83404 D1 -1.97416 -0.00045 0.00000 0.10763 0.10807 -1.86609 D2 0.15334 -0.00411 0.00000 0.25334 0.25577 0.40911 D3 2.20393 0.00152 0.00000 0.25643 0.25350 2.45743 D4 1.97352 0.00230 0.00000 0.11925 0.11972 2.09324 D5 -2.18217 -0.00137 0.00000 0.26495 0.26742 -1.91475 D6 -0.13158 0.00426 0.00000 0.26804 0.26515 0.13358 D7 3.13402 0.00015 0.00000 0.04770 0.04780 -3.10136 D8 -0.00879 -0.00008 0.00000 0.02192 0.02213 0.01335 D9 -0.00310 0.00013 0.00000 0.03324 0.03324 0.03015 D10 3.13728 -0.00010 0.00000 0.00746 0.00758 -3.13833 D11 0.00386 -0.00020 0.00000 -0.00673 -0.00664 -0.00278 D12 -3.13191 0.00003 0.00000 -0.00754 -0.00767 -3.13958 D13 3.14097 -0.00018 0.00000 0.00776 0.00793 -3.13428 D14 0.00520 0.00004 0.00000 0.00695 0.00690 0.01210 D15 -0.00395 0.00042 0.00000 -0.00913 -0.00944 -0.01339 D16 3.08947 0.00070 0.00000 0.07068 0.07075 -3.12296 D17 3.13643 0.00019 0.00000 -0.03480 -0.03494 3.10149 D18 -0.05333 0.00047 0.00000 0.04501 0.04525 -0.00808 D19 -3.13911 0.00044 0.00000 -0.04022 -0.04061 3.10347 D20 -0.00332 0.00021 0.00000 -0.03943 -0.03959 -0.04291 D21 0.01391 0.00007 0.00000 -0.02135 -0.02159 -0.00768 D22 -3.13349 -0.00016 0.00000 -0.02056 -0.02058 3.12912 D23 -0.02661 0.00016 0.00000 0.03393 0.03418 0.00756 D24 -3.08138 0.00076 0.00000 -0.05556 -0.05660 -3.13798 D25 3.12641 -0.00021 0.00000 0.05278 0.05315 -3.10364 D26 0.07164 0.00039 0.00000 -0.03671 -0.03763 0.03401 D27 0.02175 -0.00036 0.00000 -0.01873 -0.01876 0.00299 D28 3.08242 0.00156 0.00000 0.06700 0.06574 -3.13503 D29 -3.07511 -0.00148 0.00000 -0.09354 -0.09278 3.11529 D30 -0.01444 0.00044 0.00000 -0.00782 -0.00828 -0.02272 D31 -0.99340 0.00260 0.00000 0.04248 0.04257 -0.95083 D32 1.16394 -0.00454 0.00000 0.07792 0.07792 1.24186 D33 2.10160 0.00331 0.00000 0.11994 0.11995 2.22155 D34 -2.02424 -0.00382 0.00000 0.15539 0.15530 -1.86894 D35 3.05734 0.00022 0.00000 0.00393 0.00299 3.06033 D36 0.92135 0.00342 0.00000 -0.16202 -0.16362 0.75773 D37 -1.12610 -0.00144 0.00000 -0.15652 -0.15440 -1.28050 D38 -0.00041 -0.00083 0.00000 -0.08393 -0.08460 -0.08501 D39 -2.13640 0.00237 0.00000 -0.24988 -0.25120 -2.38761 D40 2.09933 -0.00249 0.00000 -0.24439 -0.24198 1.85734 Item Value Threshold Converged? Maximum Force 0.030581 0.000450 NO RMS Force 0.006169 0.000300 NO Maximum Displacement 0.435890 0.001800 NO RMS Displacement 0.107913 0.001200 NO Predicted change in Energy=-3.838382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.749351 -0.071475 0.116406 2 8 0 2.352171 -0.140384 1.425838 3 8 0 2.582765 -0.074020 -1.068544 4 6 0 -3.134408 -0.662807 0.044899 5 6 0 -1.935747 -1.385583 0.014285 6 6 0 -1.905493 1.432368 0.029444 7 6 0 -3.119978 0.735656 0.050772 8 1 0 -4.085539 -1.193684 0.054754 9 1 0 -1.945783 -2.473594 -0.028022 10 1 0 -1.893733 2.520156 -0.001756 11 1 0 -4.059345 1.286380 0.076596 12 6 0 -0.720795 -0.699200 0.005772 13 6 0 -0.709868 0.714723 0.011617 14 6 0 0.619421 -1.355057 -0.048987 15 6 0 0.646445 1.328712 -0.007401 16 1 0 0.766597 -2.099499 0.749752 17 1 0 0.794775 -1.795903 -1.054119 18 1 0 0.798241 2.177924 0.668251 19 1 0 0.802323 1.744316 -1.038532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443175 0.000000 3 O 1.448687 2.505897 0.000000 4 C 4.919948 5.681766 5.854271 0.000000 5 C 3.913726 4.682866 4.828008 1.400047 0.000000 6 C 3.953098 4.748806 4.859963 2.429040 2.818154 7 C 4.936206 5.709875 5.867685 1.398550 2.429690 8 H 5.942145 6.665839 6.854321 1.089301 2.158719 9 H 4.409654 5.101959 5.229568 2.167278 1.088879 10 H 4.472423 5.210009 5.282691 3.416535 3.905998 11 H 5.965425 6.705493 6.876020 2.157740 3.413640 12 C 2.551059 3.431032 3.529662 2.414204 1.395457 13 C 2.583959 3.479556 3.553913 2.788744 2.431886 14 C 1.718045 2.579333 2.556417 3.818280 2.556133 15 C 1.786688 2.668692 2.615917 4.273610 3.746409 16 H 2.340901 2.609458 3.272190 4.216485 2.890199 17 H 2.292378 3.363987 2.482336 4.234411 2.960676 18 H 2.503785 2.891918 3.357416 4.891222 4.538826 19 H 2.351135 3.468031 2.545038 4.739823 4.289722 6 7 8 9 10 6 C 0.000000 7 C 1.400299 0.000000 8 H 3.413121 2.157470 0.000000 9 H 3.906593 3.418220 2.494709 0.000000 10 H 1.088299 2.165843 4.312751 4.994090 0.000000 11 H 2.159309 1.089207 2.480299 4.314567 2.493635 12 C 2.438781 2.795875 3.401237 2.156435 3.426382 13 C 1.394579 2.410519 3.878019 3.419710 2.159006 14 C 3.761792 4.285340 4.708869 2.798542 4.619032 15 C 2.554308 3.813272 5.362650 4.601913 2.805722 16 H 4.486981 4.861291 4.984651 2.846381 5.383618 17 H 4.345951 4.791124 5.040807 3.003798 5.192679 18 H 2.876474 4.220646 5.966190 5.445281 2.795130 19 H 2.927482 4.193856 5.806747 5.134586 2.990911 11 12 13 14 15 11 H 0.000000 12 C 3.885029 0.000000 13 C 3.398530 1.413977 0.000000 14 C 5.374366 1.493094 2.460624 0.000000 15 C 4.706730 2.445802 1.488936 2.684228 0.000000 16 H 5.933551 2.174093 3.262612 1.101743 3.512884 17 H 5.860159 2.150136 3.114962 1.111479 3.298612 18 H 4.974036 3.320270 2.201481 3.609482 1.095768 19 H 5.008895 3.062879 2.109407 3.258645 1.122611 16 17 18 19 16 H 0.000000 17 H 1.829457 0.000000 18 H 4.278317 4.331036 0.000000 19 H 4.239593 3.540261 1.761006 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 16 0 1.783823 -0.003220 -0.038105 2 8 0 2.406197 0.053723 -1.338936 3 8 0 2.600715 -0.029914 1.158000 4 6 0 -3.081271 0.729366 -0.029864 5 6 0 -1.862698 1.416894 0.020305 6 6 0 -1.913909 -1.400657 -0.007536 7 6 0 -3.107292 -0.668889 -0.042039 8 1 0 -4.016396 1.287675 -0.050106 9 1 0 -1.841779 2.504548 0.067528 10 1 0 -1.934102 -2.488451 0.018766 11 1 0 -4.061782 -1.191989 -0.083116 12 6 0 -0.668376 0.695491 0.042049 13 6 0 -0.698346 -0.718115 0.029783 14 6 0 0.689411 1.311917 0.117963 15 6 0 0.639220 -1.371305 0.064277 16 1 0 0.868982 2.055161 -0.675245 17 1 0 0.863735 1.743207 1.127411 18 1 0 0.775549 -2.221685 -0.613199 19 1 0 0.768906 -1.795640 1.095479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5311927 0.6867556 0.6103842 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2136738805 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.009009 -0.003121 0.004241 Ang= -1.20 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) = -0.941616469594E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9973 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 16 0.021448564 0.025489407 0.011121924 2 8 0.003761390 0.002655026 0.001766699 3 8 0.004826416 0.002554400 -0.001146614 4 6 -0.000514497 0.001163383 -0.000208676 5 6 0.001611917 -0.000754079 -0.001482218 6 6 0.000083764 -0.000409468 -0.001757714 7 6 -0.000310151 -0.001277894 0.000840065 8 1 0.000051400 -0.000254719 0.000209159 9 1 -0.000510755 -0.000034714 0.001343895 10 1 -0.000075992 0.000053587 0.001516298 11 1 -0.000018430 0.000255913 -0.000352021 12 6 -0.007402415 -0.006310010 -0.001047665 13 6 -0.000730110 0.004803344 0.006964397 14 6 -0.015523847 -0.004471380 -0.004389051 15 6 0.000781566 -0.006156138 -0.019192696 16 1 -0.003653761 -0.009113188 -0.001301989 17 1 -0.004648284 -0.012688022 0.000234076 18 1 0.000383400 -0.002793600 0.004109658 19 1 0.000439826 0.007288150 0.002772475 ------------------------------------------------------------------- Cartesian Forces: Max 0.025489407 RMS 0.006659402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108537461 RMS 0.022950632 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.26225 -0.01213 0.01134 0.01205 0.01359 Eigenvalues --- 0.01389 0.01750 0.01996 0.02574 0.02742 Eigenvalues --- 0.03015 0.03260 0.04643 0.05251 0.07676 Eigenvalues --- 0.08230 0.09008 0.09088 0.10876 0.10949 Eigenvalues --- 0.11016 0.11428 0.13318 0.13359 0.14989 Eigenvalues --- 0.15650 0.16124 0.16179 0.17636 0.22606 Eigenvalues --- 0.25194 0.25228 0.25780 0.26174 0.26431 Eigenvalues --- 0.26647 0.27270 0.27893 0.28156 0.35805 Eigenvalues --- 0.39739 0.40806 0.45487 0.47903 0.51298 Eigenvalues --- 0.52039 0.53279 0.54066 0.67775 0.74351 Eigenvalues --- 4.42499 Eigenvectors required to have negative eigenvalues: D33 D31 D32 D34 R3 1 0.37765 0.37156 -0.30706 -0.30097 -0.28793 A24 D5 A23 A22 D6 1 -0.26916 0.23446 -0.21089 -0.20383 0.17709 RFO step: Lambda0=5.844351318D-03 Lambda=-2.14856359D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15017668 RMS(Int)= 0.02694981 Iteration 2 RMS(Cart)= 0.05326369 RMS(Int)= 0.00316712 Iteration 3 RMS(Cart)= 0.00256590 RMS(Int)= 0.00226632 Iteration 4 RMS(Cart)= 0.00000740 RMS(Int)= 0.00226632 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00226632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72720 0.00305 0.00000 -0.01144 -0.01144 2.71577 R2 2.73762 0.00371 0.00000 -0.01699 -0.01699 2.72063 R3 3.37635 -0.00470 0.00000 0.07774 0.07774 3.45409 R4 2.64571 -0.00728 0.00000 -0.00649 -0.00649 2.63922 R5 2.64288 -0.01232 0.00000 0.00623 0.00621 2.64909 R6 2.05848 0.00008 0.00000 -0.00063 -0.00063 2.05785 R7 2.05768 -0.00001 0.00000 0.00151 0.00151 2.05920 R8 2.63703 0.00366 0.00000 0.01216 0.01218 2.64921 R9 2.64618 -0.00354 0.00000 -0.00596 -0.00598 2.64021 R10 2.05659 0.00001 0.00000 0.00070 0.00070 2.05729 R11 2.63537 0.00769 0.00000 0.01038 0.01037 2.64575 R12 2.05830 0.00014 0.00000 -0.00101 -0.00101 2.05729 R13 2.67203 0.04505 0.00000 -0.01067 -0.01065 2.66138 R14 2.82154 -0.00965 0.00000 -0.02738 -0.02738 2.79416 R15 2.81368 0.04080 0.00000 -0.00426 -0.00426 2.80943 R16 2.08199 0.00473 0.00000 -0.01379 -0.01379 2.06820 R17 2.10039 0.00409 0.00000 -0.03208 -0.03208 2.06831 R18 2.07070 0.00042 0.00000 0.01546 0.01546 2.08616 R19 2.12143 0.00021 0.00000 -0.02840 -0.02840 2.09302 A1 2.09643 -0.00166 0.00000 0.04602 0.04503 2.14146 A2 1.93707 -0.00311 0.00000 -0.00696 -0.00761 1.92946 A3 1.87530 -0.00164 0.00000 0.02916 0.02849 1.90379 A4 2.10305 -0.00276 0.00000 -0.00473 -0.00475 2.09830 A5 2.08997 0.00112 0.00000 0.00404 0.00401 2.09397 A6 2.09012 0.00163 0.00000 0.00081 0.00078 2.09090 A7 2.10458 -0.00701 0.00000 -0.00061 -0.00067 2.10391 A8 2.08474 0.01287 0.00000 0.01136 0.01138 2.09612 A9 2.09355 -0.00586 0.00000 -0.01040 -0.01046 2.08309 A10 2.10264 -0.01035 0.00000 -0.00222 -0.00226 2.10038 A11 2.08029 0.02059 0.00000 0.00819 0.00817 2.08846 A12 2.09986 -0.01019 0.00000 -0.00556 -0.00560 2.09425 A13 2.10180 0.00110 0.00000 -0.00488 -0.00490 2.09690 A14 2.09069 -0.00033 0.00000 0.00123 0.00122 2.09191 A15 2.09068 -0.00077 0.00000 0.00361 0.00361 2.09429 A16 2.09273 -0.00367 0.00000 -0.00856 -0.00862 2.08410 A17 2.17204 -0.05431 0.00000 -0.03165 -0.03183 2.14021 A18 2.01801 0.05795 0.00000 0.04103 0.04086 2.05887 A19 2.10366 -0.02813 0.00000 -0.00137 -0.00131 2.10235 A20 2.17600 -0.08041 0.00000 -0.03444 -0.03447 2.14154 A21 2.00351 0.10854 0.00000 0.03581 0.03578 2.03930 A22 1.97156 -0.00609 0.00000 0.02667 0.02188 1.99345 A23 1.92730 -0.00386 0.00000 0.07251 0.06773 1.99503 A24 1.94608 -0.00637 0.00000 0.07537 0.06866 2.01474 A25 1.81137 0.10233 0.00000 0.00753 -0.00211 1.80926 A26 2.07043 -0.04463 0.00000 -0.12613 -0.13127 1.93916 A27 1.84218 -0.01148 0.00000 0.10827 0.10482 1.94699 A28 2.02405 -0.03999 0.00000 -0.07065 -0.07859 1.94547 A29 1.86594 -0.01685 0.00000 0.11037 0.10610 1.97204 A30 1.83404 0.01010 0.00000 0.01316 0.01931 1.85334 D1 -1.86609 0.00181 0.00000 0.40095 0.39961 -1.46647 D2 0.40911 0.00604 0.00000 0.21102 0.21596 0.62507 D3 2.45743 -0.01627 0.00000 0.23492 0.23202 2.68945 D4 2.09324 0.00783 0.00000 0.32128 0.31947 2.41271 D5 -1.91475 0.01205 0.00000 0.13134 0.13582 -1.77893 D6 0.13358 -0.01026 0.00000 0.15525 0.15188 0.28545 D7 -3.10136 0.00021 0.00000 -0.01703 -0.01685 -3.11821 D8 0.01335 0.00011 0.00000 -0.00194 -0.00183 0.01152 D9 0.03015 0.00000 0.00000 -0.00310 -0.00301 0.02714 D10 -3.13833 -0.00010 0.00000 0.01200 0.01201 -3.12632 D11 -0.00278 -0.00068 0.00000 0.00121 0.00114 -0.00164 D12 -3.13958 -0.00021 0.00000 0.01023 0.01017 -3.12941 D13 -3.13428 -0.00046 0.00000 -0.01274 -0.01269 3.13621 D14 0.01210 0.00000 0.00000 -0.00372 -0.00367 0.00843 D15 -0.01339 0.00141 0.00000 0.00559 0.00555 -0.00784 D16 -3.12296 0.00159 0.00000 -0.02727 -0.02663 3.13360 D17 3.10149 0.00128 0.00000 0.02074 0.02054 3.12203 D18 -0.00808 0.00147 0.00000 -0.01212 -0.01164 -0.01971 D19 3.10347 0.00164 0.00000 0.01133 0.01140 3.11487 D20 -0.04291 0.00118 0.00000 0.00230 0.00236 -0.04055 D21 -0.00768 -0.00029 0.00000 -0.00408 -0.00414 -0.01182 D22 3.12912 -0.00075 0.00000 -0.01311 -0.01318 3.11594 D23 0.00756 0.00168 0.00000 0.00777 0.00793 0.01549 D24 -3.13798 0.00201 0.00000 0.00915 0.00934 -3.12864 D25 -3.10364 -0.00024 0.00000 -0.00767 -0.00762 -3.11125 D26 0.03401 0.00009 0.00000 -0.00629 -0.00620 0.02781 D27 0.00299 -0.00234 0.00000 -0.00864 -0.00867 -0.00568 D28 -3.13503 -0.00226 0.00000 -0.00975 -0.00986 3.13830 D29 3.11529 -0.00441 0.00000 0.02019 0.02076 3.13606 D30 -0.02272 -0.00433 0.00000 0.01909 0.01958 -0.00315 D31 -0.95083 0.00532 0.00000 0.04349 0.04140 -0.90943 D32 1.24186 -0.01082 0.00000 0.22095 0.22315 1.46501 D33 2.22155 0.00641 0.00000 0.01266 0.01046 2.23201 D34 -1.86894 -0.00973 0.00000 0.19012 0.19221 -1.67673 D35 3.06033 -0.01224 0.00000 -0.23571 -0.23561 2.82472 D36 0.75773 -0.01081 0.00000 -0.01766 -0.02025 0.73748 D37 -1.28050 0.01172 0.00000 -0.06992 -0.06751 -1.34802 D38 -0.08501 -0.01218 0.00000 -0.23446 -0.23431 -0.31932 D39 -2.38761 -0.01074 0.00000 -0.01641 -0.01895 -2.40656 D40 1.85734 0.01179 0.00000 -0.06868 -0.06622 1.79113 Item Value Threshold Converged? Maximum Force 0.108537 0.000450 NO RMS Force 0.022951 0.000300 NO Maximum Displacement 0.760749 0.001800 NO RMS Displacement 0.189960 0.001200 NO Predicted change in Energy=-1.471154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.807135 -0.007855 0.233714 2 8 0 1.957776 -0.093739 1.660335 3 8 0 2.930415 0.031271 -0.665973 4 6 0 -3.133687 -0.658379 0.146214 5 6 0 -1.951113 -1.390230 0.017984 6 6 0 -1.881238 1.415362 0.023042 7 6 0 -3.099601 0.743043 0.147834 8 1 0 -4.085878 -1.176685 0.248886 9 1 0 -1.973713 -2.479417 -0.005754 10 1 0 -1.853452 2.503409 -0.001076 11 1 0 -4.023754 1.307545 0.259578 12 6 0 -0.721951 -0.725761 -0.095921 13 6 0 -0.693730 0.682281 -0.089267 14 6 0 0.563859 -1.444431 -0.224294 15 6 0 0.640251 1.327562 -0.209002 16 1 0 0.732724 -2.203492 0.545851 17 1 0 0.809651 -1.749008 -1.246427 18 1 0 0.737567 2.184958 0.479551 19 1 0 0.840138 1.722598 -1.224249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437121 0.000000 3 O 1.439696 2.524552 0.000000 4 C 4.984231 5.341758 6.156996 0.000000 5 C 4.010228 4.433692 5.130086 1.396614 0.000000 6 C 3.959043 4.438034 5.053954 2.425737 2.806466 7 C 4.964603 5.344617 6.126173 1.401838 2.426261 8 H 6.007828 6.300057 7.178056 1.088968 2.157809 9 H 4.523359 4.891208 5.548866 2.164443 1.089680 10 H 4.445387 4.902135 5.425766 3.414322 3.894910 11 H 5.977475 6.301144 7.130637 2.161001 3.410601 12 C 2.649589 3.265704 3.773305 2.424797 1.401904 13 C 2.614370 3.270138 3.727041 2.793959 2.426483 14 C 1.954292 2.705402 2.823715 3.798289 2.527196 15 C 1.827827 2.692655 2.670963 4.279340 3.762058 16 H 2.464267 2.682141 3.360436 4.182848 2.853598 17 H 2.493473 3.536576 2.829127 4.321902 3.057658 18 H 2.452110 2.841764 3.280119 4.814799 4.497112 19 H 2.460732 3.587341 2.746182 4.830994 4.361642 6 7 8 9 10 6 C 0.000000 7 C 1.397137 0.000000 8 H 3.410301 2.160628 0.000000 9 H 3.895983 3.416938 2.494633 0.000000 10 H 1.088669 2.161931 4.311531 4.984279 0.000000 11 H 2.158228 1.088672 2.485030 4.314412 2.491634 12 C 2.437725 2.805356 3.411485 2.156467 3.422985 13 C 1.400069 2.418289 3.882882 3.411989 2.160842 14 C 3.770688 4.283044 4.681415 2.749223 4.634508 15 C 2.533666 3.802037 5.368167 4.622467 2.764852 16 H 4.494688 4.850484 4.935731 2.775825 5.398365 17 H 4.343463 4.841129 5.150701 3.133669 5.169726 18 H 2.767457 4.112543 5.883831 5.416914 2.654391 19 H 3.009322 4.285286 5.902678 5.201866 3.059615 11 12 13 14 15 11 H 0.000000 12 C 3.893920 0.000000 13 C 3.406127 1.408341 0.000000 14 C 5.371564 1.478605 2.474403 0.000000 15 C 4.687527 2.466681 1.486684 2.773088 0.000000 16 H 5.918903 2.170631 3.281133 1.094446 3.612021 17 H 5.913744 2.171751 3.083885 1.094503 3.251189 18 H 4.846485 3.306606 2.151791 3.701086 1.103950 19 H 5.102103 3.115719 2.173291 3.332613 1.107580 16 17 18 19 16 H 0.000000 17 H 1.850604 0.000000 18 H 4.388954 4.296544 0.000000 19 H 4.308012 3.471810 1.768398 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 16 0 1.837467 -0.012109 -0.090895 2 8 0 2.019829 0.093637 -1.512471 3 8 0 2.940524 -0.072112 0.832356 4 6 0 -3.099732 0.670910 -0.101363 5 6 0 -1.915490 1.392681 0.063399 6 6 0 -1.863849 -1.412948 0.018342 7 6 0 -3.074773 -0.730539 -0.122982 8 1 0 -4.046044 1.197179 -0.217059 9 1 0 -1.931488 2.481533 0.102757 10 1 0 -1.843705 -2.501396 0.026953 11 1 0 -3.999929 -1.286995 -0.263161 12 6 0 -0.693479 0.718206 0.194190 13 6 0 -0.674318 -0.689748 0.167314 14 6 0 0.593883 1.426089 0.361148 15 6 0 0.652482 -1.345841 0.306499 16 1 0 0.784504 2.195178 -0.393820 17 1 0 0.819247 1.713963 1.392786 18 1 0 0.759230 -2.193703 -0.392386 19 1 0 0.827534 -1.757073 1.319899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4700536 0.6789109 0.6036433 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 340.3478204097 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.004844 -0.017813 -0.007612 Ang= -2.29 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) = -0.854649818883E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 0.9975 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 16 -0.047759132 -0.019239118 -0.017867963 2 8 0.006772942 0.003207873 -0.000605466 3 8 -0.001511843 -0.001967552 0.003152940 4 6 0.000112191 0.002234669 0.000314479 5 6 0.001263199 -0.000831670 -0.000790017 6 6 0.000349883 -0.000431346 -0.000913490 7 6 0.000195408 -0.002220021 0.001050513 8 1 0.000070456 -0.000101823 -0.000293489 9 1 -0.000522826 0.000299668 0.000759072 10 1 -0.000091767 -0.000205691 0.000940780 11 1 -0.000015546 0.000098360 -0.000706886 12 6 -0.006703913 -0.009605698 -0.002646043 13 6 -0.001726799 0.006191085 -0.003832772 14 6 0.040557285 0.048671324 0.014503240 15 6 0.016231898 -0.012687311 0.009586083 16 1 -0.003625247 -0.007209540 -0.006051264 17 1 -0.003227816 -0.007553363 0.002622389 18 1 0.000531593 0.001956356 -0.000784781 19 1 -0.000899966 -0.000606204 0.001562675 ------------------------------------------------------------------- Cartesian Forces: Max 0.048671324 RMS 0.011983764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106171486 RMS 0.022487130 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.26147 0.00239 0.01129 0.01204 0.01370 Eigenvalues --- 0.01427 0.01791 0.01994 0.02589 0.02746 Eigenvalues --- 0.03015 0.03260 0.04544 0.05364 0.07699 Eigenvalues --- 0.08235 0.09021 0.09561 0.10877 0.10950 Eigenvalues --- 0.11018 0.11406 0.13356 0.13362 0.14990 Eigenvalues --- 0.15651 0.16127 0.16186 0.17677 0.22604 Eigenvalues --- 0.25205 0.25242 0.25781 0.26175 0.26431 Eigenvalues --- 0.26648 0.27277 0.27898 0.28156 0.35869 Eigenvalues --- 0.39743 0.41622 0.45495 0.47927 0.51305 Eigenvalues --- 0.52041 0.53280 0.54070 0.67808 0.74562 Eigenvalues --- 4.54199 Eigenvectors required to have negative eigenvalues: D33 D31 D32 D34 R3 1 0.39442 0.38486 -0.33438 -0.32482 -0.28547 D5 A24 A25 A23 D6 1 0.22378 -0.21731 0.17534 -0.17380 0.16859 RFO step: Lambda0=1.962710282D-05 Lambda=-1.86213000D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10612875 RMS(Int)= 0.00497143 Iteration 2 RMS(Cart)= 0.00766704 RMS(Int)= 0.00014874 Iteration 3 RMS(Cart)= 0.00004902 RMS(Int)= 0.00014651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71577 -0.00008 0.00000 0.00729 0.00729 2.72306 R2 2.72063 -0.00320 0.00000 0.00238 0.00238 2.72301 R3 3.45409 -0.01769 0.00000 -0.04157 -0.04157 3.41252 R4 2.63922 0.00760 0.00000 0.00263 0.00262 2.64184 R5 2.64909 0.01009 0.00000 -0.00239 -0.00240 2.64669 R6 2.05785 -0.00004 0.00000 0.00024 0.00024 2.05809 R7 2.05920 -0.00031 0.00000 -0.00080 -0.00080 2.05840 R8 2.64921 -0.00503 0.00000 -0.00471 -0.00470 2.64451 R9 2.64021 0.00441 0.00000 0.00231 0.00230 2.64251 R10 2.05729 -0.00023 0.00000 -0.00018 -0.00018 2.05710 R11 2.64575 -0.00839 0.00000 -0.00387 -0.00387 2.64188 R12 2.05729 -0.00001 0.00000 0.00028 0.00028 2.05757 R13 2.66138 -0.03661 0.00000 0.00433 0.00434 2.66572 R14 2.79416 0.01187 0.00000 0.00736 0.00736 2.80152 R15 2.80943 -0.03623 0.00000 0.00199 0.00199 2.81141 R16 2.06820 0.00018 0.00000 0.00498 0.00498 2.07318 R17 2.06831 -0.00107 0.00000 0.00843 0.00843 2.07674 R18 2.08616 0.00108 0.00000 0.00155 0.00155 2.08771 R19 2.09302 -0.00181 0.00000 0.00013 0.00013 2.09315 A1 2.14146 -0.00556 0.00000 -0.01787 -0.01793 2.12353 A2 1.92946 0.00176 0.00000 -0.00538 -0.00541 1.92404 A3 1.90379 0.00288 0.00000 0.00611 0.00607 1.90987 A4 2.09830 0.00359 0.00000 0.00199 0.00197 2.10028 A5 2.09397 -0.00194 0.00000 -0.00195 -0.00194 2.09203 A6 2.09090 -0.00165 0.00000 -0.00004 -0.00004 2.09087 A7 2.10391 0.00639 0.00000 0.00018 0.00017 2.10408 A8 2.09612 -0.01393 0.00000 -0.00489 -0.00490 2.09123 A9 2.08309 0.00757 0.00000 0.00479 0.00478 2.08787 A10 2.10038 0.00977 0.00000 0.00004 0.00002 2.10040 A11 2.08846 -0.01994 0.00000 -0.00249 -0.00251 2.08595 A12 2.09425 0.01015 0.00000 0.00259 0.00257 2.09683 A13 2.09690 0.00040 0.00000 0.00181 0.00179 2.09870 A14 2.09191 -0.00009 0.00000 -0.00009 -0.00009 2.09183 A15 2.09429 -0.00030 0.00000 -0.00167 -0.00167 2.09262 A16 2.08410 0.00510 0.00000 0.00435 0.00433 2.08843 A17 2.14021 0.05476 0.00000 0.01664 0.01658 2.15679 A18 2.05887 -0.05986 0.00000 -0.02099 -0.02104 2.03783 A19 2.10235 0.02484 0.00000 -0.00057 -0.00058 2.10178 A20 2.14154 0.08134 0.00000 0.01434 0.01431 2.15585 A21 2.03930 -0.10617 0.00000 -0.01374 -0.01377 2.02552 A22 1.99345 -0.00236 0.00000 -0.00198 -0.00247 1.99098 A23 1.99503 -0.00173 0.00000 -0.01284 -0.01332 1.98171 A24 2.01474 -0.00585 0.00000 -0.03509 -0.03582 1.97893 A25 1.80926 -0.09747 0.00000 -0.00875 -0.00906 1.80020 A26 1.93916 0.03821 0.00000 0.01496 0.01488 1.95404 A27 1.94699 0.01945 0.00000 -0.00759 -0.00802 1.93897 A28 1.94547 0.03185 0.00000 0.02448 0.02451 1.96997 A29 1.97204 0.02317 0.00000 -0.02868 -0.02886 1.94318 A30 1.85334 -0.01248 0.00000 0.00604 0.00624 1.85959 D1 -1.46647 -0.01211 0.00000 -0.19054 -0.19050 -1.65697 D2 0.62507 -0.01222 0.00000 -0.15918 -0.15914 0.46594 D3 2.68945 0.00983 0.00000 -0.14671 -0.14675 2.54270 D4 2.41271 -0.00858 0.00000 -0.16601 -0.16599 2.24672 D5 -1.77893 -0.00868 0.00000 -0.13465 -0.13463 -1.91356 D6 0.28545 0.01337 0.00000 -0.12218 -0.12225 0.16321 D7 -3.11821 -0.00330 0.00000 -0.01727 -0.01732 -3.13553 D8 0.01152 -0.00134 0.00000 -0.00973 -0.00976 0.00176 D9 0.02714 -0.00166 0.00000 -0.01550 -0.01552 0.01162 D10 -3.12632 0.00030 0.00000 -0.00795 -0.00796 -3.13428 D11 -0.00164 0.00141 0.00000 0.00105 0.00107 -0.00057 D12 -3.12941 0.00102 0.00000 -0.00305 -0.00302 -3.13243 D13 3.13621 -0.00023 0.00000 -0.00072 -0.00074 3.13547 D14 0.00843 -0.00062 0.00000 -0.00482 -0.00483 0.00360 D15 -0.00784 -0.00132 0.00000 0.00882 0.00886 0.00102 D16 3.13360 -0.00639 0.00000 -0.00911 -0.00927 3.12433 D17 3.12203 0.00061 0.00000 0.01625 0.01631 3.13834 D18 -0.01971 -0.00445 0.00000 -0.00169 -0.00182 -0.02153 D19 3.11487 -0.00041 0.00000 0.01938 0.01939 3.13427 D20 -0.04055 -0.00002 0.00000 0.02350 0.02350 -0.01705 D21 -0.01182 0.00128 0.00000 0.00837 0.00841 -0.00341 D22 3.11594 0.00168 0.00000 0.01249 0.01251 3.12845 D23 0.01549 -0.00374 0.00000 -0.00924 -0.00928 0.00621 D24 -3.12864 -0.00158 0.00000 0.00350 0.00353 -3.12510 D25 -3.11125 -0.00205 0.00000 -0.02019 -0.02022 -3.13148 D26 0.02781 0.00011 0.00000 -0.00745 -0.00741 0.02040 D27 -0.00568 0.00376 0.00000 0.00065 0.00065 -0.00503 D28 3.13830 0.00147 0.00000 -0.01141 -0.01128 3.12702 D29 3.13606 0.00858 0.00000 0.01775 0.01756 -3.12956 D30 -0.00315 0.00629 0.00000 0.00569 0.00563 0.00248 D31 -0.90943 0.01010 0.00000 -0.03200 -0.03227 -0.94170 D32 1.46501 -0.00362 0.00000 -0.10347 -0.10325 1.36177 D33 2.23201 0.00511 0.00000 -0.04969 -0.04991 2.18210 D34 -1.67673 -0.00861 0.00000 -0.12116 -0.12089 -1.79762 D35 2.82472 0.01771 0.00000 0.11779 0.11766 2.94238 D36 0.73748 0.01389 0.00000 0.09289 0.09279 0.83027 D37 -1.34802 -0.00867 0.00000 0.08757 0.08781 -1.26020 D38 -0.31932 0.01996 0.00000 0.13012 0.12998 -0.18934 D39 -2.40656 0.01614 0.00000 0.10522 0.10511 -2.30145 D40 1.79113 -0.00642 0.00000 0.09990 0.10013 1.89126 Item Value Threshold Converged? Maximum Force 0.106171 0.000450 NO RMS Force 0.022487 0.000300 NO Maximum Displacement 0.444635 0.001800 NO RMS Displacement 0.107453 0.001200 NO Predicted change in Energy=-1.163337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.766170 -0.047983 0.140889 2 8 0 2.127282 -0.133798 1.533247 3 8 0 2.761114 -0.066909 -0.901264 4 6 0 -3.134946 -0.661055 0.093092 5 6 0 -1.942302 -1.386061 0.013220 6 6 0 -1.896521 1.424623 0.013695 7 6 0 -3.112864 0.739338 0.093034 8 1 0 -4.086023 -1.187337 0.160936 9 1 0 -1.955710 -2.475221 0.007312 10 1 0 -1.877945 2.513014 0.006662 11 1 0 -4.045860 1.296105 0.164174 12 6 0 -0.720176 -0.708832 -0.065060 13 6 0 -0.702292 0.701687 -0.061437 14 6 0 0.593415 -1.392854 -0.131379 15 6 0 0.640684 1.338321 -0.128304 16 1 0 0.764944 -2.111988 0.679183 17 1 0 0.830057 -1.793275 -1.127061 18 1 0 0.776927 2.133590 0.626347 19 1 0 0.815447 1.807665 -1.116261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440981 0.000000 3 O 1.440956 2.516557 0.000000 4 C 4.939542 5.481158 6.008766 0.000000 5 C 3.944555 4.521080 4.969765 1.398003 0.000000 6 C 3.949690 4.574790 4.975478 2.426943 2.811057 7 C 4.942382 5.504154 6.011845 1.400567 2.427737 8 H 5.962105 6.449678 7.019040 1.089093 2.157974 9 H 4.445415 4.947884 5.373444 2.165445 1.089258 10 H 4.456040 5.037650 5.385276 3.415001 3.899611 11 H 5.965468 6.482798 7.023380 2.159929 3.412002 12 C 2.580902 3.315610 3.637401 2.420414 1.399414 13 C 2.587710 3.353735 3.645714 2.792624 2.429381 14 C 1.805038 2.590164 2.655141 3.806125 2.539846 15 C 1.805830 2.671677 2.658639 4.278072 3.756875 16 H 2.356338 2.549240 3.265708 4.202125 2.880913 17 H 2.351606 3.393213 2.600059 4.300225 3.025234 18 H 2.444081 2.790515 3.333585 4.837060 4.489774 19 H 2.434693 3.536959 2.710327 4.812766 4.368157 6 7 8 9 10 6 C 0.000000 7 C 1.398357 0.000000 8 H 3.411442 2.159565 0.000000 9 H 3.900298 3.417563 2.494089 0.000000 10 H 1.088572 2.162964 4.311844 4.988840 0.000000 11 H 2.158430 1.088822 2.483769 4.314653 2.491091 12 C 2.437544 2.801275 3.407193 2.156829 3.424304 13 C 1.398022 2.415810 3.881688 3.415923 2.160486 14 C 3.762846 4.281718 4.693062 2.772867 4.624119 15 C 2.542641 3.807479 5.366970 4.615491 2.782375 16 H 4.475923 4.848817 4.965425 2.825828 5.369151 17 H 4.369259 4.842456 5.118002 3.084209 5.211787 18 H 2.832896 4.166394 5.907067 5.393667 2.752511 19 H 2.962819 4.246805 5.884359 5.223489 3.002139 11 12 13 14 15 11 H 0.000000 12 C 3.890051 0.000000 13 C 3.403481 1.410637 0.000000 14 C 5.370357 1.482500 2.463910 0.000000 15 C 4.695852 2.459019 1.487736 2.731586 0.000000 16 H 5.918123 2.174472 3.258538 1.097080 3.545717 17 H 5.914907 2.169582 3.115844 1.098963 3.292457 18 H 4.916733 3.286141 2.170594 3.611597 1.104768 19 H 5.053070 3.129843 2.153920 3.355981 1.107649 16 17 18 19 16 H 0.000000 17 H 1.835302 0.000000 18 H 4.245923 4.300875 0.000000 19 H 4.311594 3.600985 1.773244 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 16 0 1.801878 -0.015606 -0.055162 2 8 0 2.181566 0.084356 -1.441622 3 8 0 2.784463 -0.038007 0.998584 4 6 0 -3.083282 0.715346 -0.053702 5 6 0 -1.874572 1.409783 0.052082 6 6 0 -1.896457 -1.400795 0.005015 7 6 0 -3.094917 -0.684981 -0.076867 8 1 0 -4.020537 1.265599 -0.123694 9 1 0 -1.861828 2.498702 0.076093 10 1 0 -1.904171 -2.489284 -0.005985 11 1 0 -4.040128 -1.217696 -0.168101 12 6 0 -0.670125 0.701898 0.133107 13 6 0 -0.686155 -0.708388 0.106044 14 6 0 0.658665 1.352657 0.226051 15 6 0 0.640212 -1.378439 0.177735 16 1 0 0.857130 2.080678 -0.570305 17 1 0 0.892960 1.730754 1.230973 18 1 0 0.766281 -2.164234 -0.588518 19 1 0 0.791807 -1.868103 1.159638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5064396 0.6865987 0.6096475 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 341.7002512365 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000130 0.007289 0.005501 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958662096776E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9972 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 16 -0.013712781 0.001978171 0.001230599 2 8 0.007289933 0.005545595 0.001788299 3 8 0.003232341 0.001940833 -0.000183016 4 6 -0.000139895 0.001896523 0.000202163 5 6 0.001720839 -0.000645679 -0.000949008 6 6 0.000510080 -0.000335692 -0.000635660 7 6 0.000030583 -0.002031779 0.000447218 8 1 0.000023731 -0.000153661 -0.000171548 9 1 -0.000449064 0.000121519 0.000316109 10 1 0.000012989 -0.000102642 0.000385403 11 1 -0.000058018 0.000152246 -0.000366662 12 6 -0.009883394 -0.008519715 -0.000252148 13 6 -0.002948256 0.006737631 -0.000124150 14 6 0.016199084 0.024475691 -0.000112346 15 6 0.010295759 -0.010949086 0.001678760 16 1 -0.005478553 -0.011165773 -0.002373090 17 1 -0.005923947 -0.012169356 -0.001042930 18 1 -0.000793475 0.001025284 -0.000766684 19 1 0.000072041 0.002199888 0.000928690 ------------------------------------------------------------------- Cartesian Forces: Max 0.024475691 RMS 0.005887443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015195718 RMS 0.004364396 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22346 0.00705 0.01141 0.01224 0.01395 Eigenvalues --- 0.01400 0.01801 0.01988 0.02567 0.02749 Eigenvalues --- 0.03015 0.03262 0.04961 0.05206 0.07708 Eigenvalues --- 0.08340 0.09026 0.09563 0.10879 0.10951 Eigenvalues --- 0.11020 0.11477 0.13347 0.13421 0.14991 Eigenvalues --- 0.15651 0.16129 0.16186 0.17810 0.22611 Eigenvalues --- 0.25206 0.25282 0.25790 0.26174 0.26432 Eigenvalues --- 0.26650 0.27268 0.27894 0.28156 0.35879 Eigenvalues --- 0.39767 0.42616 0.45498 0.48011 0.51311 Eigenvalues --- 0.52044 0.53280 0.54071 0.67807 0.74549 Eigenvalues --- 4.55963 Eigenvectors required to have negative eigenvalues: D34 D31 D32 D33 R3 1 -0.38092 0.37006 -0.35506 0.34419 -0.29145 A24 A23 A22 D3 A25 1 -0.25573 -0.17753 -0.17365 -0.17215 0.17022 RFO step: Lambda0=4.028130843D-03 Lambda=-1.84855777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04810245 RMS(Int)= 0.00206584 Iteration 2 RMS(Cart)= 0.00220981 RMS(Int)= 0.00024250 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00024250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72306 0.00322 0.00000 -0.00720 -0.00720 2.71586 R2 2.72301 0.00234 0.00000 -0.00135 -0.00135 2.72166 R3 3.41252 -0.00883 0.00000 0.04933 0.04933 3.46185 R4 2.64184 -0.00053 0.00000 -0.00328 -0.00330 2.63854 R5 2.64669 -0.00247 0.00000 0.00409 0.00410 2.65079 R6 2.05809 0.00004 0.00000 -0.00038 -0.00038 2.05771 R7 2.05840 -0.00012 0.00000 0.00101 0.00101 2.05941 R8 2.64451 -0.00069 0.00000 0.00514 0.00511 2.64962 R9 2.64251 0.00000 0.00000 -0.00292 -0.00289 2.63962 R10 2.05710 -0.00010 0.00000 -0.00008 -0.00008 2.05702 R11 2.64188 -0.00010 0.00000 0.00300 0.00301 2.64489 R12 2.05757 0.00010 0.00000 -0.00053 -0.00053 2.05705 R13 2.66572 0.00869 0.00000 -0.00757 -0.00758 2.65814 R14 2.80152 0.00388 0.00000 0.00097 0.00097 2.80249 R15 2.81141 0.00630 0.00000 -0.00856 -0.00856 2.80285 R16 2.07318 0.00471 0.00000 -0.00457 -0.00457 2.06861 R17 2.07674 0.00410 0.00000 -0.01011 -0.01011 2.06662 R18 2.08771 0.00012 0.00000 -0.00859 -0.00859 2.07912 R19 2.09315 0.00012 0.00000 -0.00149 -0.00149 2.09166 A1 2.12353 -0.00256 0.00000 0.02331 0.02330 2.14684 A2 1.92404 -0.00328 0.00000 0.00099 0.00098 1.92503 A3 1.90987 -0.00247 0.00000 -0.01087 -0.01087 1.89899 A4 2.10028 0.00019 0.00000 -0.00087 -0.00092 2.09936 A5 2.09203 -0.00025 0.00000 0.00236 0.00236 2.09439 A6 2.09087 0.00006 0.00000 -0.00144 -0.00144 2.08943 A7 2.10408 -0.00094 0.00000 0.00160 0.00163 2.10571 A8 2.09123 0.00091 0.00000 0.00471 0.00462 2.09584 A9 2.08787 0.00003 0.00000 -0.00633 -0.00629 2.08158 A10 2.10040 -0.00102 0.00000 0.00236 0.00219 2.10259 A11 2.08595 0.00201 0.00000 -0.00077 -0.00093 2.08502 A12 2.09683 -0.00100 0.00000 -0.00170 -0.00187 2.09496 A13 2.09870 0.00076 0.00000 -0.00209 -0.00209 2.09661 A14 2.09183 -0.00026 0.00000 -0.00082 -0.00083 2.09100 A15 2.09262 -0.00050 0.00000 0.00296 0.00296 2.09558 A16 2.08843 -0.00018 0.00000 -0.00712 -0.00744 2.08099 A17 2.15679 -0.00576 0.00000 -0.01276 -0.01296 2.14382 A18 2.03783 0.00596 0.00000 0.02052 0.02029 2.05812 A19 2.10178 -0.00371 0.00000 0.00624 0.00621 2.10799 A20 2.15585 -0.00746 0.00000 -0.00495 -0.00494 2.15091 A21 2.02552 0.01118 0.00000 -0.00129 -0.00128 2.02424 A22 1.99098 -0.00673 0.00000 -0.00201 -0.00294 1.98804 A23 1.98171 -0.00608 0.00000 0.01842 0.01748 1.99919 A24 1.97893 -0.00491 0.00000 0.05816 0.05688 2.03580 A25 1.80020 0.01520 0.00000 -0.01529 -0.01531 1.78490 A26 1.95404 -0.00713 0.00000 0.02077 0.02086 1.97489 A27 1.93897 -0.00005 0.00000 -0.02879 -0.02865 1.91032 A28 1.96997 -0.00275 0.00000 0.00728 0.00725 1.97722 A29 1.94318 -0.00603 0.00000 0.02051 0.02021 1.96339 A30 1.85959 0.00063 0.00000 -0.00465 -0.00467 1.85492 D1 -1.65697 -0.00708 0.00000 -0.08818 -0.08803 -1.74500 D2 0.46594 -0.00472 0.00000 -0.07804 -0.07801 0.38792 D3 2.54270 -0.00869 0.00000 -0.08956 -0.08973 2.45297 D4 2.24672 0.00166 0.00000 -0.11172 -0.11157 2.13515 D5 -1.91356 0.00402 0.00000 -0.10158 -0.10155 -2.01511 D6 0.16321 0.00005 0.00000 -0.11310 -0.11327 0.04993 D7 -3.13553 0.00093 0.00000 0.01980 0.01973 -3.11580 D8 0.00176 0.00038 0.00000 0.01301 0.01300 0.01476 D9 0.01162 0.00027 0.00000 0.01018 0.01012 0.02175 D10 -3.13428 -0.00028 0.00000 0.00339 0.00340 -3.13088 D11 -0.00057 -0.00045 0.00000 0.00821 0.00825 0.00768 D12 -3.13243 -0.00058 0.00000 0.00158 0.00158 -3.13086 D13 3.13547 0.00021 0.00000 0.01784 0.01784 -3.12988 D14 0.00360 0.00008 0.00000 0.01121 0.01117 0.01477 D15 0.00102 0.00051 0.00000 -0.03667 -0.03658 -0.03556 D16 3.12433 0.00231 0.00000 0.00664 0.00623 3.13057 D17 3.13834 -0.00004 0.00000 -0.04338 -0.04320 3.09515 D18 -0.02153 0.00176 0.00000 -0.00007 -0.00038 -0.02191 D19 3.13427 0.00029 0.00000 -0.03899 -0.03914 3.09513 D20 -0.01705 0.00042 0.00000 -0.03239 -0.03247 -0.04953 D21 -0.00341 -0.00039 0.00000 -0.00531 -0.00534 -0.00875 D22 3.12845 -0.00026 0.00000 0.00129 0.00133 3.12978 D23 0.00621 0.00127 0.00000 -0.01862 -0.01877 -0.01256 D24 -3.12510 0.00011 0.00000 -0.01862 -0.01878 3.13931 D25 -3.13148 0.00059 0.00000 0.01498 0.01487 -3.11661 D26 0.02040 -0.00057 0.00000 0.01499 0.01486 0.03526 D27 -0.00503 -0.00133 0.00000 0.03972 0.03970 0.03467 D28 3.12702 -0.00035 0.00000 0.03969 0.03968 -3.11649 D29 -3.12956 -0.00290 0.00000 -0.00037 -0.00069 -3.13026 D30 0.00248 -0.00192 0.00000 -0.00040 -0.00071 0.00177 D31 -0.94170 0.00850 0.00000 -0.11510 -0.11556 -1.05726 D32 1.36177 -0.01144 0.00000 -0.01301 -0.01267 1.34910 D33 2.18210 0.01020 0.00000 -0.07320 -0.07354 2.10857 D34 -1.79762 -0.00974 0.00000 0.02889 0.02935 -1.76826 D35 2.94238 -0.00468 0.00000 0.00747 0.00755 2.94993 D36 0.83027 -0.00425 0.00000 -0.01174 -0.01168 0.81860 D37 -1.26020 0.00112 0.00000 -0.02534 -0.02547 -1.28567 D38 -0.18934 -0.00571 0.00000 0.00743 0.00751 -0.18184 D39 -2.30145 -0.00528 0.00000 -0.01177 -0.01172 -2.31317 D40 1.89126 0.00008 0.00000 -0.02537 -0.02551 1.86575 Item Value Threshold Converged? Maximum Force 0.015196 0.000450 NO RMS Force 0.004364 0.000300 NO Maximum Displacement 0.211882 0.001800 NO RMS Displacement 0.048268 0.001200 NO Predicted change in Energy= 1.056139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.759212 -0.068911 0.152267 2 8 0 2.216221 -0.097528 1.514538 3 8 0 2.648991 -0.167523 -0.975944 4 6 0 -3.133645 -0.662850 0.070710 5 6 0 -1.938314 -1.380242 -0.007185 6 6 0 -1.902138 1.427124 0.037759 7 6 0 -3.116519 0.739521 0.097853 8 1 0 -4.084725 -1.191832 0.106866 9 1 0 -1.945823 -2.469054 -0.052786 10 1 0 -1.884496 2.515270 0.014891 11 1 0 -4.052469 1.290784 0.168792 12 6 0 -0.712038 -0.701233 -0.040857 13 6 0 -0.705424 0.705375 -0.038905 14 6 0 0.593313 -1.401726 -0.109449 15 6 0 0.629033 1.348949 -0.109177 16 1 0 0.786284 -2.064477 0.740142 17 1 0 0.850774 -1.786742 -1.100136 18 1 0 0.764139 2.151995 0.630655 19 1 0 0.829024 1.802128 -1.099009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437170 0.000000 3 O 1.440240 2.528773 0.000000 4 C 4.929449 5.570035 5.897432 0.000000 5 C 3.926413 4.606643 4.842783 1.396257 0.000000 6 C 3.956858 4.633177 4.927806 2.426043 2.807959 7 C 4.942599 5.580840 5.934381 1.402738 2.427467 8 H 5.951018 6.548356 6.896710 1.088891 2.157680 9 H 4.419278 5.040164 5.221262 2.165304 1.089792 10 H 4.469169 5.088373 5.360190 3.415251 3.895947 11 H 5.968642 6.560101 6.953175 2.161144 3.411011 12 C 2.558164 3.370225 3.529270 2.424479 1.402120 13 C 2.590463 3.404974 3.590556 2.789321 2.422978 14 C 1.790031 2.640473 2.549487 3.803762 2.533783 15 C 1.831935 2.692195 2.670431 4.270531 3.748354 16 H 2.296621 2.552116 3.164342 4.216460 2.906907 17 H 2.311864 3.399178 2.422989 4.302279 3.023045 18 H 2.480212 2.819600 3.393227 4.840414 4.492971 19 H 2.435514 3.516196 2.684576 4.811143 4.356342 6 7 8 9 10 6 C 0.000000 7 C 1.396829 0.000000 8 H 3.409896 2.160470 0.000000 9 H 3.897475 3.418797 2.496334 0.000000 10 H 1.088529 2.162880 4.311853 4.985161 0.000000 11 H 2.158629 1.088542 2.483598 4.315488 2.494626 12 C 2.439759 2.806518 3.411382 2.155820 3.423983 13 C 1.399616 2.415212 3.878185 3.408193 2.160746 14 C 3.775095 4.288446 4.687738 2.754925 4.636578 15 C 2.536638 3.800451 5.359268 4.605454 2.773721 16 H 4.462313 4.848383 4.988915 2.873469 5.350994 17 H 4.382039 4.853514 5.115655 3.063242 5.218457 18 H 2.825951 4.163949 5.913291 5.400470 2.743429 19 H 2.981965 4.257807 5.879018 5.199745 3.018698 11 12 13 14 15 11 H 0.000000 12 C 3.894941 0.000000 13 C 3.404196 1.406625 0.000000 14 C 5.376831 1.483016 2.476201 0.000000 15 C 4.690108 2.450792 1.483206 2.750907 0.000000 16 H 5.915889 2.171028 3.241016 1.094660 3.521015 17 H 5.926478 2.177793 3.123877 1.093611 3.296016 18 H 4.914744 3.281910 2.168095 3.633988 1.100222 19 H 5.069296 3.124319 2.163612 3.361468 1.106858 16 17 18 19 16 H 0.000000 17 H 1.862235 0.000000 18 H 4.217951 4.303114 0.000000 19 H 4.281931 3.588935 1.765886 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 16 0 1.799100 -0.021137 -0.062424 2 8 0 2.276720 -0.029149 -1.417884 3 8 0 2.675063 0.065451 1.077524 4 6 0 -3.071734 0.736782 -0.064117 5 6 0 -1.854267 1.415063 0.020990 6 6 0 -1.911687 -1.392308 0.019257 7 6 0 -3.101293 -0.665634 -0.069687 8 1 0 -4.003891 1.296542 -0.122725 9 1 0 -1.825892 2.504101 0.049925 10 1 0 -1.930915 -2.479945 0.058919 11 1 0 -4.054079 -1.186436 -0.146431 12 6 0 -0.652097 0.696165 0.083569 13 6 0 -0.692673 -0.709739 0.103088 14 6 0 0.674885 1.353745 0.161301 15 6 0 0.618258 -1.396257 0.203360 16 1 0 0.902418 1.996282 -0.695236 17 1 0 0.930583 1.745462 1.149815 18 1 0 0.737157 -2.214871 -0.522052 19 1 0 0.788403 -1.840263 1.202882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4881722 0.6890954 0.6123097 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 341.9172571616 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.019024 0.005027 0.002724 Ang= 2.28 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) = -0.908442625735E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9974 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 16 -0.013251944 0.015514166 -0.009742079 2 8 0.005357419 0.003262903 0.002058584 3 8 0.011311211 0.007158644 0.000290059 4 6 -0.000176655 0.002827486 0.000063292 5 6 0.002280114 -0.001321939 0.000016865 6 6 -0.000033492 -0.000855452 -0.002876140 7 6 0.000107136 -0.002943826 0.000769245 8 1 0.000042527 -0.000222134 0.000000614 9 1 -0.000673145 0.000148229 0.000926684 10 1 0.000054972 -0.000094869 0.001467514 11 1 -0.000100873 0.000230807 -0.000375039 12 6 -0.015779597 -0.013561607 -0.004624616 13 6 -0.002093391 0.008885112 0.000773446 14 6 0.011786643 0.030032754 0.013704579 15 6 0.017902473 -0.017049653 0.003140703 16 1 -0.008210645 -0.018352160 -0.003177885 17 1 -0.007294401 -0.016406745 -0.003536149 18 1 0.000220295 0.000700466 0.000574167 19 1 -0.001448649 0.002047818 0.000546156 ------------------------------------------------------------------- Cartesian Forces: Max 0.030032754 RMS 0.008288368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056185531 RMS 0.012286163 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08840 0.01013 0.01117 0.01232 0.01340 Eigenvalues --- 0.01792 0.01955 0.02459 0.02742 0.03014 Eigenvalues --- 0.03114 0.03263 0.04612 0.05833 0.07904 Eigenvalues --- 0.08733 0.09059 0.09401 0.10878 0.10950 Eigenvalues --- 0.11019 0.11741 0.13392 0.13673 0.14994 Eigenvalues --- 0.15652 0.16129 0.16208 0.18070 0.22612 Eigenvalues --- 0.25209 0.25408 0.25792 0.26189 0.26432 Eigenvalues --- 0.26658 0.27317 0.27913 0.28156 0.35869 Eigenvalues --- 0.39764 0.42911 0.45490 0.48156 0.51318 Eigenvalues --- 0.52042 0.53279 0.54069 0.67806 0.74554 Eigenvalues --- 4.61664 Eigenvectors required to have negative eigenvalues: D3 D2 D32 D34 D6 1 0.41154 0.38243 0.28757 0.26008 0.25027 D5 A28 D27 A22 D40 1 0.22115 0.18074 -0.16795 0.16415 -0.15710 RFO step: Lambda0=7.872441660D-03 Lambda=-1.96244882D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07073990 RMS(Int)= 0.00335213 Iteration 2 RMS(Cart)= 0.00410982 RMS(Int)= 0.00114020 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00114019 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71586 0.00359 0.00000 0.00982 0.00982 2.72568 R2 2.72166 0.00627 0.00000 0.00384 0.00384 2.72550 R3 3.46185 -0.01902 0.00000 -0.05533 -0.05533 3.40653 R4 2.63854 -0.00344 0.00000 0.00672 0.00673 2.64527 R5 2.65079 -0.00737 0.00000 -0.00779 -0.00745 2.64334 R6 2.05771 0.00007 0.00000 0.00065 0.00065 2.05835 R7 2.05941 -0.00018 0.00000 -0.00150 -0.00150 2.05790 R8 2.64962 0.00048 0.00000 -0.00930 -0.00963 2.64000 R9 2.63962 -0.00117 0.00000 0.00579 0.00613 2.64575 R10 2.05702 -0.00012 0.00000 -0.00008 -0.00008 2.05694 R11 2.64489 0.00294 0.00000 -0.00734 -0.00733 2.63756 R12 2.05705 0.00018 0.00000 0.00085 0.00085 2.05790 R13 2.65814 0.02433 0.00000 0.01504 0.01468 2.67282 R14 2.80249 -0.00136 0.00000 0.00267 0.00267 2.80516 R15 2.80285 0.02327 0.00000 0.01091 0.01091 2.81376 R16 2.06861 0.00720 0.00000 0.00904 0.00904 2.07765 R17 2.06662 0.00726 0.00000 0.01758 0.01758 2.08420 R18 2.07912 0.00092 0.00000 -0.00699 -0.00699 2.07213 R19 2.09166 0.00009 0.00000 0.02313 0.02313 2.11479 A1 2.14684 -0.00421 0.00000 -0.04039 -0.04053 2.10630 A2 1.92503 -0.00323 0.00000 0.00726 0.00717 1.93219 A3 1.89899 -0.00433 0.00000 0.00109 0.00100 1.89999 A4 2.09936 -0.00094 0.00000 0.00239 0.00189 2.10125 A5 2.09439 0.00025 0.00000 -0.00523 -0.00499 2.08941 A6 2.08943 0.00069 0.00000 0.00286 0.00310 2.09253 A7 2.10571 -0.00314 0.00000 -0.00566 -0.00509 2.10063 A8 2.09584 0.00484 0.00000 -0.00551 -0.00668 2.08916 A9 2.08158 -0.00169 0.00000 0.01110 0.01167 2.09325 A10 2.10259 -0.00495 0.00000 -0.00313 -0.00357 2.09902 A11 2.08502 0.00981 0.00000 0.00015 -0.00103 2.08399 A12 2.09496 -0.00486 0.00000 0.00526 0.00479 2.09974 A13 2.09661 0.00144 0.00000 0.00307 0.00291 2.09952 A14 2.09100 -0.00056 0.00000 0.00233 0.00240 2.09340 A15 2.09558 -0.00088 0.00000 -0.00541 -0.00534 2.09024 A16 2.08099 0.00024 0.00000 0.00883 0.00679 2.08778 A17 2.14382 -0.02350 0.00000 0.01887 0.01917 2.16300 A18 2.05812 0.02330 0.00000 -0.02653 -0.02617 2.03195 A19 2.10799 -0.01541 0.00000 -0.00525 -0.00663 2.10136 A20 2.15091 -0.03688 0.00000 0.01124 0.01164 2.16255 A21 2.02424 0.05229 0.00000 -0.00569 -0.00525 2.01900 A22 1.98804 -0.00786 0.00000 0.00472 0.00122 1.98926 A23 1.99919 -0.00830 0.00000 -0.02899 -0.03256 1.96663 A24 2.03580 -0.00664 0.00000 -0.11931 -0.12511 1.91069 A25 1.78490 0.05619 0.00000 0.02122 0.01891 1.80381 A26 1.97489 -0.01522 0.00000 0.04253 0.03980 2.01470 A27 1.91032 -0.01639 0.00000 -0.00170 -0.00212 1.90820 A28 1.97722 -0.01948 0.00000 0.05803 0.05595 2.03318 A29 1.96339 -0.01225 0.00000 -0.10156 -0.10120 1.86219 A30 1.85492 0.00630 0.00000 -0.02013 -0.01912 1.83579 D1 -1.74500 -0.00247 0.00000 0.03149 0.03096 -1.71404 D2 0.38792 0.00207 0.00000 0.13762 0.13825 0.52617 D3 2.45297 -0.01070 0.00000 0.13802 0.13803 2.59100 D4 2.13515 0.01038 0.00000 0.08053 0.07992 2.21507 D5 -2.01511 0.01492 0.00000 0.18666 0.18721 -1.82790 D6 0.04993 0.00215 0.00000 0.18705 0.18699 0.23693 D7 -3.11580 -0.00160 0.00000 -0.01507 -0.01529 -3.13109 D8 0.01476 -0.00042 0.00000 -0.02267 -0.02263 -0.00787 D9 0.02175 -0.00085 0.00000 -0.00836 -0.00858 0.01317 D10 -3.13088 0.00033 0.00000 -0.01596 -0.01592 3.13639 D11 0.00768 0.00057 0.00000 -0.03580 -0.03577 -0.02809 D12 -3.13086 0.00041 0.00000 -0.03052 -0.03068 3.12165 D13 -3.12988 -0.00018 0.00000 -0.04248 -0.04247 3.11084 D14 0.01477 -0.00035 0.00000 -0.03719 -0.03738 -0.02261 D15 -0.03556 -0.00036 0.00000 0.10321 0.10327 0.06771 D16 3.13057 -0.00282 0.00000 0.04591 0.04505 -3.10757 D17 3.09515 0.00080 0.00000 0.09562 0.09586 -3.09218 D18 -0.02191 -0.00166 0.00000 0.03832 0.03763 0.01572 D19 3.09513 0.00026 0.00000 0.08144 0.08085 -3.10721 D20 -0.04953 0.00042 0.00000 0.07615 0.07578 0.02625 D21 -0.00875 0.00016 0.00000 0.01201 0.01181 0.00307 D22 3.12978 0.00033 0.00000 0.00672 0.00674 3.13652 D23 -0.01256 -0.00078 0.00000 0.07048 0.06997 0.05741 D24 3.13931 -0.00113 0.00000 0.03357 0.03301 -3.11087 D25 -3.11661 -0.00087 0.00000 0.00154 0.00109 -3.11552 D26 0.03526 -0.00122 0.00000 -0.03537 -0.03587 -0.00061 D27 0.03467 0.00074 0.00000 -0.12779 -0.12785 -0.09318 D28 -3.11649 0.00059 0.00000 -0.09335 -0.09371 3.07299 D29 -3.13026 0.00244 0.00000 -0.07269 -0.07331 3.07962 D30 0.00177 0.00229 0.00000 -0.03825 -0.03917 -0.03740 D31 -1.05726 0.01695 0.00000 0.20444 0.20227 -0.85499 D32 1.34910 -0.01257 0.00000 -0.01501 -0.01297 1.33613 D33 2.10857 0.01481 0.00000 0.14739 0.14534 2.25391 D34 -1.76826 -0.01471 0.00000 -0.07206 -0.06989 -1.83816 D35 2.94993 0.00254 0.00000 0.05207 0.05267 3.00260 D36 0.81860 -0.00501 0.00000 -0.04362 -0.04471 0.77389 D37 -1.28567 0.01016 0.00000 0.01577 0.01638 -1.26929 D38 -0.18184 0.00255 0.00000 0.01680 0.01731 -0.16453 D39 -2.31317 -0.00500 0.00000 -0.07890 -0.08007 -2.39324 D40 1.86575 0.01017 0.00000 -0.01951 -0.01898 1.84677 Item Value Threshold Converged? Maximum Force 0.056186 0.000450 NO RMS Force 0.012286 0.000300 NO Maximum Displacement 0.278006 0.001800 NO RMS Displacement 0.071307 0.001200 NO Predicted change in Energy=-7.878208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.763717 -0.053112 0.166470 2 8 0 2.179375 -0.156781 1.543753 3 8 0 2.737323 -0.046195 -0.897577 4 6 0 -3.130631 -0.660384 0.102804 5 6 0 -1.933370 -1.383809 0.050748 6 6 0 -1.899490 1.428828 -0.007051 7 6 0 -3.115322 0.737585 0.057254 8 1 0 -4.078821 -1.190602 0.181740 9 1 0 -1.946553 -2.472423 0.076400 10 1 0 -1.886721 2.517234 -0.010186 11 1 0 -4.052094 1.292445 0.079477 12 6 0 -0.717820 -0.703693 -0.056794 13 6 0 -0.703084 0.710353 -0.029017 14 6 0 0.601475 -1.376100 -0.160999 15 6 0 0.644829 1.342281 -0.058330 16 1 0 0.764462 -2.159462 0.593027 17 1 0 0.790412 -1.788422 -1.166338 18 1 0 0.803657 2.187574 0.621828 19 1 0 0.780055 1.763715 -1.086184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442368 0.000000 3 O 1.442273 2.506716 0.000000 4 C 4.932289 5.525043 5.984218 0.000000 5 C 3.930979 4.544153 4.950141 1.399817 0.000000 6 C 3.955420 4.642874 4.946591 2.427464 2.813434 7 C 4.943901 5.571658 5.981594 1.398795 2.428449 8 H 5.952258 6.487594 6.995314 1.089233 2.158113 9 H 4.430269 4.953645 5.364131 2.164769 1.088996 10 H 4.468063 5.108641 5.361009 3.414284 3.901798 11 H 5.970072 6.563198 6.988761 2.159440 3.413525 12 C 2.575098 3.354788 3.616245 2.418471 1.397027 13 C 2.589634 3.396188 3.628107 2.790928 2.430119 14 C 1.791184 2.623487 2.621648 3.809259 2.543686 15 C 1.802656 2.677440 2.647778 4.276766 3.753741 16 H 2.370058 2.629941 3.252688 4.202297 2.859021 17 H 2.394786 3.454861 2.626414 4.272911 3.010647 18 H 2.479867 2.870286 3.322255 4.884554 4.535662 19 H 2.416111 3.544428 2.672498 4.752200 4.308386 6 7 8 9 10 6 C 0.000000 7 C 1.400071 0.000000 8 H 3.412702 2.159104 0.000000 9 H 3.902427 3.416217 2.490127 0.000000 10 H 1.088486 2.163599 4.311634 4.990768 0.000000 11 H 2.158655 1.088993 2.485296 4.313647 2.489375 12 C 2.438537 2.799697 3.404454 2.157761 3.426788 13 C 1.395735 2.413934 3.879904 3.418683 2.160132 14 C 3.761137 4.281341 4.696494 2.784013 4.622978 15 C 2.546307 3.810217 5.365258 4.613608 2.791340 16 H 4.509164 4.871618 4.956334 2.777490 5.409633 17 H 4.350886 4.809641 5.087645 3.082731 5.200231 18 H 2.877185 4.216588 5.953516 5.438448 2.783209 19 H 2.908030 4.187404 5.826173 5.170189 2.972752 11 12 13 14 15 11 H 0.000000 12 C 3.888512 0.000000 13 C 3.400952 1.414396 0.000000 14 C 5.369793 1.484429 2.464261 0.000000 15 C 4.699209 2.458215 1.488980 2.720665 0.000000 16 H 5.947993 2.176854 3.282754 1.099443 3.563816 17 H 5.873130 2.163906 3.125365 1.102912 3.324180 18 H 4.967265 3.336892 2.208178 3.654240 1.096523 19 H 4.993047 3.064535 2.104013 3.278155 1.119096 16 17 18 19 16 H 0.000000 17 H 1.798253 0.000000 18 H 4.347308 4.359617 0.000000 19 H 4.267471 3.553056 1.759977 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 16 0 1.797136 -0.011132 -0.059078 2 8 0 2.240969 0.109189 -1.426178 3 8 0 2.750185 -0.064226 1.022138 4 6 0 -3.080596 0.720335 -0.072089 5 6 0 -1.866579 1.411574 0.016449 6 6 0 -1.905036 -1.401597 0.017586 7 6 0 -3.101554 -0.678195 -0.054736 8 1 0 -4.013411 1.276211 -0.157447 9 1 0 -1.851703 2.500462 0.012728 10 1 0 -1.919899 -2.489820 -0.001205 11 1 0 -4.051500 -1.208246 -0.105283 12 6 0 -0.670869 0.698440 0.132214 13 6 0 -0.691436 -0.714686 0.075930 14 6 0 0.662855 1.334515 0.274062 15 6 0 0.639255 -1.381503 0.116883 16 1 0 0.859703 2.128269 -0.460771 17 1 0 0.843340 1.721770 1.290857 18 1 0 0.789315 -2.216906 -0.577342 19 1 0 0.744518 -1.826630 1.138233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5063396 0.6856405 0.6088837 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 341.5795713918 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 -0.023334 -0.002241 -0.002102 Ang= -2.70 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) = -0.971270815040E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9972 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 16 -0.007227269 0.005006088 0.000881171 2 8 0.003224543 0.002921732 0.000141851 3 8 0.004111169 0.002517307 -0.000878066 4 6 -0.000167030 0.001363514 0.000268949 5 6 0.000799721 -0.000578418 -0.003141480 6 6 0.000074556 -0.000314493 0.003322862 7 6 -0.000005668 -0.001478057 -0.000148615 8 1 0.000010482 -0.000053567 -0.000171911 9 1 -0.000250360 0.000059273 -0.000005552 10 1 0.000063692 -0.000085296 -0.000450019 11 1 -0.000049847 0.000067303 0.000044775 12 6 -0.008287743 -0.005712751 0.002816187 13 6 -0.002027927 0.005090659 0.001779509 14 6 0.009073663 0.014895825 0.004573549 15 6 0.006326453 -0.011858532 -0.013491264 16 1 -0.004452518 -0.008111111 -0.001153836 17 1 -0.002863371 -0.006143168 -0.000678507 18 1 -0.001831620 -0.001365555 0.003262433 19 1 0.003479074 0.003779247 0.003027962 ------------------------------------------------------------------- Cartesian Forces: Max 0.014895825 RMS 0.004516088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020107706 RMS 0.004191904 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07168 0.00867 0.01142 0.01251 0.01347 Eigenvalues --- 0.01897 0.02125 0.02439 0.02764 0.03015 Eigenvalues --- 0.03256 0.04207 0.04556 0.05995 0.07891 Eigenvalues --- 0.08839 0.09162 0.09641 0.10878 0.10951 Eigenvalues --- 0.11020 0.11832 0.13385 0.13694 0.14985 Eigenvalues --- 0.15647 0.16129 0.16224 0.18135 0.22616 Eigenvalues --- 0.25211 0.25460 0.25797 0.26189 0.26431 Eigenvalues --- 0.26659 0.27336 0.27918 0.28157 0.35880 Eigenvalues --- 0.39820 0.43232 0.45490 0.48262 0.51316 Eigenvalues --- 0.52035 0.53273 0.54067 0.67807 0.74548 Eigenvalues --- 4.62021 Eigenvectors required to have negative eigenvalues: D3 D2 D34 D32 D1 1 0.42079 0.39311 0.33480 0.31686 0.24466 D6 D5 A22 D40 A24 1 0.24425 0.21658 0.18297 -0.15727 0.15646 RFO step: Lambda0=4.198892640D-03 Lambda=-4.03536986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06750374 RMS(Int)= 0.00256496 Iteration 2 RMS(Cart)= 0.00260364 RMS(Int)= 0.00003596 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00003594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72568 0.00085 0.00000 0.00129 0.00129 2.72697 R2 2.72550 0.00344 0.00000 -0.00042 -0.00042 2.72508 R3 3.40653 -0.00800 0.00000 -0.02476 -0.02476 3.38176 R4 2.64527 -0.00082 0.00000 0.00158 0.00158 2.64685 R5 2.64334 -0.00236 0.00000 -0.00048 -0.00048 2.64285 R6 2.05835 0.00000 0.00000 -0.00005 -0.00005 2.05830 R7 2.05790 -0.00006 0.00000 -0.00034 -0.00034 2.05756 R8 2.64000 -0.00023 0.00000 -0.00230 -0.00230 2.63770 R9 2.64575 0.00002 0.00000 0.00142 0.00143 2.64718 R10 2.05694 -0.00008 0.00000 -0.00026 -0.00026 2.05668 R11 2.63756 0.00069 0.00000 -0.00193 -0.00193 2.63563 R12 2.05790 0.00008 0.00000 0.00001 0.00001 2.05791 R13 2.67282 0.00660 0.00000 0.00102 0.00102 2.67384 R14 2.80516 0.00108 0.00000 0.00284 0.00284 2.80800 R15 2.81376 0.00788 0.00000 0.00021 0.00021 2.81397 R16 2.07765 0.00433 0.00000 -0.00290 -0.00290 2.07475 R17 2.08420 0.00242 0.00000 0.00045 0.00045 2.08466 R18 2.07213 0.00071 0.00000 0.00735 0.00735 2.07948 R19 2.11479 -0.00094 0.00000 -0.00349 -0.00349 2.11130 A1 2.10630 -0.00123 0.00000 -0.00385 -0.00388 2.10243 A2 1.93219 -0.00236 0.00000 0.00323 0.00321 1.93541 A3 1.89999 -0.00256 0.00000 0.00799 0.00797 1.90797 A4 2.10125 -0.00028 0.00000 0.00084 0.00082 2.10207 A5 2.08941 0.00009 0.00000 -0.00065 -0.00065 2.08876 A6 2.09253 0.00020 0.00000 -0.00019 -0.00019 2.09234 A7 2.10063 -0.00069 0.00000 0.00136 0.00137 2.10200 A8 2.08916 0.00091 0.00000 -0.00293 -0.00296 2.08621 A9 2.09325 -0.00020 0.00000 0.00164 0.00164 2.09489 A10 2.09902 -0.00121 0.00000 0.00067 0.00067 2.09969 A11 2.08399 0.00267 0.00000 -0.00222 -0.00223 2.08176 A12 2.09974 -0.00142 0.00000 0.00138 0.00137 2.10112 A13 2.09952 0.00064 0.00000 0.00096 0.00095 2.10046 A14 2.09340 -0.00029 0.00000 -0.00020 -0.00020 2.09320 A15 2.09024 -0.00035 0.00000 -0.00075 -0.00075 2.08950 A16 2.08778 0.00091 0.00000 0.00176 0.00172 2.08951 A17 2.16300 -0.00529 0.00000 0.01121 0.01121 2.17420 A18 2.03195 0.00439 0.00000 -0.01271 -0.01271 2.01924 A19 2.10136 -0.00469 0.00000 0.00044 0.00041 2.10177 A20 2.16255 -0.00937 0.00000 0.01170 0.01169 2.17424 A21 2.01900 0.01405 0.00000 -0.01235 -0.01235 2.00665 A22 1.98926 -0.00614 0.00000 0.01207 0.01207 2.00133 A23 1.96663 -0.00318 0.00000 -0.00831 -0.00830 1.95833 A24 1.91069 -0.00279 0.00000 0.00206 0.00207 1.91276 A25 1.80381 0.02011 0.00000 0.00585 0.00574 1.80955 A26 2.01470 -0.00727 0.00000 -0.01225 -0.01223 2.00247 A27 1.90820 -0.00415 0.00000 0.01989 0.01980 1.92801 A28 2.03318 -0.01052 0.00000 -0.00617 -0.00618 2.02699 A29 1.86219 0.00033 0.00000 0.00787 0.00770 1.86989 A30 1.83579 0.00155 0.00000 -0.01146 -0.01139 1.82441 D1 -1.71404 0.00039 0.00000 0.12788 0.12795 -1.58609 D2 0.52617 -0.00224 0.00000 0.11621 0.11625 0.64242 D3 2.59100 -0.00803 0.00000 0.10795 0.10786 2.69886 D4 2.21507 0.00633 0.00000 0.12340 0.12346 2.33852 D5 -1.82790 0.00371 0.00000 0.11173 0.11175 -1.71615 D6 0.23693 -0.00209 0.00000 0.10347 0.10337 0.34030 D7 -3.13109 -0.00061 0.00000 -0.00847 -0.00846 -3.13954 D8 -0.00787 0.00013 0.00000 -0.00451 -0.00449 -0.01236 D9 0.01317 -0.00041 0.00000 -0.00613 -0.00613 0.00704 D10 3.13639 0.00033 0.00000 -0.00217 -0.00216 3.13422 D11 -0.02809 0.00053 0.00000 -0.00667 -0.00667 -0.03476 D12 3.12165 0.00009 0.00000 -0.00756 -0.00757 3.11408 D13 3.11084 0.00033 0.00000 -0.00902 -0.00900 3.10183 D14 -0.02261 -0.00011 0.00000 -0.00990 -0.00991 -0.03251 D15 0.06771 -0.00138 0.00000 0.01533 0.01531 0.08301 D16 -3.10757 -0.00113 0.00000 0.02466 0.02469 -3.08288 D17 -3.09218 -0.00065 0.00000 0.01927 0.01925 -3.07293 D18 0.01572 -0.00040 0.00000 0.02861 0.02864 0.04437 D19 -3.10721 -0.00101 0.00000 0.01305 0.01303 -3.09418 D20 0.02625 -0.00056 0.00000 0.01394 0.01393 0.04018 D21 0.00307 0.00002 0.00000 0.00679 0.00677 0.00984 D22 3.13652 0.00046 0.00000 0.00768 0.00767 -3.13899 D23 0.05741 -0.00152 0.00000 0.00409 0.00410 0.06151 D24 -3.11087 -0.00127 0.00000 -0.00597 -0.00602 -3.11688 D25 -3.11552 -0.00049 0.00000 -0.00218 -0.00218 -3.11770 D26 -0.00061 -0.00024 0.00000 -0.01224 -0.01229 -0.01290 D27 -0.09318 0.00226 0.00000 -0.01539 -0.01540 -0.10857 D28 3.07299 0.00235 0.00000 -0.00646 -0.00655 3.06644 D29 3.07962 0.00221 0.00000 -0.02447 -0.02440 3.05522 D30 -0.03740 0.00230 0.00000 -0.01554 -0.01556 -0.05295 D31 -0.85499 0.00646 0.00000 0.09922 0.09924 -0.75575 D32 1.33613 -0.00516 0.00000 0.10506 0.10507 1.44120 D33 2.25391 0.00665 0.00000 0.10852 0.10852 2.36242 D34 -1.83816 -0.00498 0.00000 0.11436 0.11435 -1.72381 D35 3.00260 -0.00096 0.00000 -0.03726 -0.03729 2.96531 D36 0.77389 -0.00058 0.00000 -0.02175 -0.02176 0.75213 D37 -1.26929 0.00345 0.00000 -0.00922 -0.00919 -1.27848 D38 -0.16453 -0.00096 0.00000 -0.04673 -0.04676 -0.21129 D39 -2.39324 -0.00058 0.00000 -0.03122 -0.03122 -2.42446 D40 1.84677 0.00344 0.00000 -0.01869 -0.01865 1.82811 Item Value Threshold Converged? Maximum Force 0.020108 0.000450 NO RMS Force 0.004192 0.000300 NO Maximum Displacement 0.274622 0.001800 NO RMS Displacement 0.067365 0.001200 NO Predicted change in Energy= 3.186848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.753200 -0.054690 0.194527 2 8 0 2.034051 -0.196789 1.602834 3 8 0 2.828705 -0.019212 -0.765442 4 6 0 -3.127866 -0.660134 0.139809 5 6 0 -1.930966 -1.385452 0.083466 6 6 0 -1.899100 1.428862 -0.015496 7 6 0 -3.113915 0.736587 0.069901 8 1 0 -4.074479 -1.188860 0.243440 9 1 0 -1.942057 -2.472944 0.135982 10 1 0 -1.886694 2.517097 -0.025400 11 1 0 -4.051057 1.290967 0.088612 12 6 0 -0.720360 -0.705287 -0.058270 13 6 0 -0.704531 0.709466 -0.041970 14 6 0 0.604464 -1.362788 -0.201521 15 6 0 0.650705 1.323723 -0.100396 16 1 0 0.770707 -2.210909 0.475576 17 1 0 0.805175 -1.674130 -1.240620 18 1 0 0.817005 2.194070 0.552096 19 1 0 0.788414 1.719452 -1.136102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443052 0.000000 3 O 1.442050 2.504344 0.000000 4 C 4.918777 5.385213 6.058960 0.000000 5 C 3.918717 4.409395 5.024114 1.400653 0.000000 6 C 3.947700 4.553176 5.001147 2.428557 2.816234 7 C 4.932592 5.451846 6.048451 1.398539 2.429527 8 H 5.937219 6.336110 7.073886 1.089204 2.158445 9 H 4.416594 4.810610 5.439994 2.166203 1.088816 10 H 4.462206 5.038707 5.405137 3.415055 3.904318 11 H 5.959145 6.444752 7.055288 2.159096 3.414385 12 C 2.570152 3.256473 3.683293 2.416063 1.395809 13 C 2.584630 3.320620 3.679421 2.789516 2.430753 14 C 1.785377 2.580498 2.659032 3.813203 2.551497 15 C 1.789553 2.669569 2.643755 4.274458 3.746794 16 H 2.386118 2.631241 3.252540 4.209099 2.852047 17 H 2.362411 3.431895 2.656919 4.289824 3.053360 18 H 2.461959 2.881226 3.268251 4.886560 4.536953 19 H 2.418464 3.567263 2.706128 4.756851 4.303813 6 7 8 9 10 6 C 0.000000 7 C 1.400826 0.000000 8 H 3.413472 2.158737 0.000000 9 H 3.904982 3.417412 2.491513 0.000000 10 H 1.088351 2.164572 4.311937 4.992957 0.000000 11 H 2.158882 1.089000 2.484766 4.314759 2.490153 12 C 2.438412 2.797237 3.402203 2.157519 3.427123 13 C 1.394713 2.412132 3.878356 3.419192 2.159933 14 C 3.754431 4.278714 4.703270 2.798415 4.614152 15 C 2.553384 3.813935 5.362711 4.603583 2.805024 16 H 4.540590 4.893117 4.957247 2.746466 5.446724 17 H 4.294484 4.784171 5.123372 3.174968 5.127309 18 H 2.878355 4.220059 5.955342 5.437517 2.783493 19 H 2.926249 4.201029 5.831736 5.162350 3.004346 11 12 13 14 15 11 H 0.000000 12 C 3.885891 0.000000 13 C 3.399180 1.414936 0.000000 14 C 5.366607 1.485930 2.456250 0.000000 15 C 4.705674 2.449179 1.489091 2.688812 0.000000 16 H 5.971791 2.185217 3.312518 1.097910 3.583263 17 H 5.843085 2.159598 3.065535 1.103152 3.211089 18 H 4.972770 3.338010 2.207269 3.642027 1.100412 19 H 5.010390 3.052455 2.108573 3.226064 1.117252 16 17 18 19 16 H 0.000000 17 H 1.798513 0.000000 18 H 4.405888 4.263443 0.000000 19 H 4.248007 3.395232 1.753880 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 16 0 1.792267 -0.009199 -0.067059 2 8 0 2.104253 0.188619 -1.462025 3 8 0 2.847446 -0.115727 0.910058 4 6 0 -3.072143 0.720060 -0.075296 5 6 0 -1.858703 1.410708 0.036055 6 6 0 -1.899648 -1.405086 0.007769 7 6 0 -3.094736 -0.678280 -0.068600 8 1 0 -4.002923 1.277373 -0.172333 9 1 0 -1.841378 2.499381 0.032748 10 1 0 -1.914838 -2.492622 -0.031495 11 1 0 -4.044987 -1.206673 -0.129796 12 6 0 -0.668625 0.693576 0.169166 13 6 0 -0.688100 -0.718951 0.088975 14 6 0 0.669257 1.309267 0.366610 15 6 0 0.649833 -1.370289 0.144545 16 1 0 0.870085 2.182313 -0.268106 17 1 0 0.857264 1.568315 1.422306 18 1 0 0.806971 -2.214501 -0.543583 19 1 0 0.757136 -1.815566 1.163597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5241991 0.6889555 0.6117451 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 341.9708623980 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.013445 -0.006078 -0.000537 Ang= -1.69 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) = -0.960465898071E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9972 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 16 -0.005612214 0.001969519 0.008997326 2 8 0.006176499 0.005262857 0.001468443 3 8 0.002012550 0.000852302 -0.001975183 4 6 -0.000044092 0.001379477 0.000496596 5 6 0.000767413 -0.000604855 -0.002913354 6 6 0.000381934 -0.000157839 0.003968531 7 6 -0.000009357 -0.001501431 -0.000228341 8 1 -0.000002063 -0.000080439 -0.000269967 9 1 -0.000332485 0.000035776 -0.000362159 10 1 0.000004364 -0.000106278 -0.000709860 11 1 -0.000022072 0.000077463 0.000234492 12 6 -0.007030743 -0.006257764 0.002467597 13 6 -0.002137306 0.004752028 0.000043856 14 6 0.008764621 0.012704222 -0.002264162 15 6 0.004531445 -0.004539981 -0.010904179 16 1 -0.003940251 -0.006598307 -0.000835547 17 1 -0.004456139 -0.008915070 -0.001980663 18 1 -0.002483167 -0.001465998 0.002621179 19 1 0.003431061 0.003194317 0.002145395 ------------------------------------------------------------------- Cartesian Forces: Max 0.012704222 RMS 0.004090497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020318940 RMS 0.005335968 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06219 -0.00020 0.01171 0.01270 0.01402 Eigenvalues --- 0.01892 0.02127 0.02477 0.02762 0.03011 Eigenvalues --- 0.03056 0.03311 0.04300 0.06148 0.07854 Eigenvalues --- 0.08769 0.09104 0.10170 0.10878 0.10951 Eigenvalues --- 0.11020 0.11872 0.13351 0.13703 0.14979 Eigenvalues --- 0.15643 0.16132 0.16229 0.18255 0.22628 Eigenvalues --- 0.25210 0.25448 0.25802 0.26187 0.26431 Eigenvalues --- 0.26661 0.27320 0.27911 0.28156 0.35891 Eigenvalues --- 0.39822 0.45304 0.45486 0.48801 0.51318 Eigenvalues --- 0.52033 0.53266 0.54066 0.67811 0.74567 Eigenvalues --- 4.64143 Eigenvectors required to have negative eigenvalues: D31 D33 A24 D3 D2 1 0.45137 0.43007 -0.25993 -0.24805 -0.19594 D34 A22 D37 D32 R3 1 -0.17959 -0.16860 0.16159 -0.15828 -0.15474 RFO step: Lambda0=5.271582110D-03 Lambda=-6.53663124D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15012789 RMS(Int)= 0.01874104 Iteration 2 RMS(Cart)= 0.02125099 RMS(Int)= 0.00114771 Iteration 3 RMS(Cart)= 0.00099617 RMS(Int)= 0.00055654 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00055654 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72697 0.00212 0.00000 -0.00316 -0.00316 2.72381 R2 2.72508 0.00284 0.00000 -0.00202 -0.00202 2.72306 R3 3.38176 -0.00324 0.00000 -0.00146 -0.00146 3.38031 R4 2.64685 -0.00126 0.00000 -0.00560 -0.00565 2.64120 R5 2.64285 -0.00306 0.00000 0.00441 0.00489 2.64774 R6 2.05830 0.00002 0.00000 -0.00018 -0.00018 2.05812 R7 2.05756 -0.00005 0.00000 0.00081 0.00081 2.05838 R8 2.63770 0.00009 0.00000 0.00810 0.00757 2.64526 R9 2.64718 -0.00042 0.00000 -0.00557 -0.00505 2.64213 R10 2.05668 -0.00010 0.00000 0.00006 0.00006 2.05675 R11 2.63563 0.00084 0.00000 0.00626 0.00631 2.64194 R12 2.05791 0.00006 0.00000 -0.00030 -0.00030 2.05761 R13 2.67384 0.01159 0.00000 -0.01149 -0.01196 2.66189 R14 2.80800 0.00206 0.00000 -0.00902 -0.00902 2.79898 R15 2.81397 0.00941 0.00000 -0.00584 -0.00584 2.80813 R16 2.07475 0.00399 0.00000 0.00071 0.00071 2.07546 R17 2.08466 0.00357 0.00000 -0.01150 -0.01150 2.07316 R18 2.07948 0.00002 0.00000 0.00312 0.00312 2.08260 R19 2.11130 -0.00043 0.00000 -0.00022 -0.00022 2.11108 A1 2.10243 -0.00110 0.00000 0.01755 0.01752 2.11995 A2 1.93541 -0.00292 0.00000 -0.00158 -0.00160 1.93380 A3 1.90797 -0.00268 0.00000 -0.00074 -0.00076 1.90720 A4 2.10207 -0.00013 0.00000 -0.00066 -0.00157 2.10050 A5 2.08876 -0.00001 0.00000 0.00301 0.00346 2.09222 A6 2.09234 0.00014 0.00000 -0.00234 -0.00188 2.09046 A7 2.10200 -0.00133 0.00000 0.00161 0.00257 2.10456 A8 2.08621 0.00200 0.00000 0.00675 0.00480 2.09100 A9 2.09489 -0.00068 0.00000 -0.00847 -0.00751 2.08738 A10 2.09969 -0.00184 0.00000 0.00253 0.00226 2.10195 A11 2.08176 0.00373 0.00000 0.00281 0.00144 2.08320 A12 2.10112 -0.00190 0.00000 -0.00318 -0.00343 2.09769 A13 2.10046 0.00075 0.00000 -0.00142 -0.00179 2.09867 A14 2.09320 -0.00033 0.00000 -0.00189 -0.00176 2.09145 A15 2.08950 -0.00042 0.00000 0.00320 0.00332 2.09281 A16 2.08951 -0.00050 0.00000 -0.00079 -0.00317 2.08634 A17 2.17420 -0.01019 0.00000 -0.01710 -0.01596 2.15825 A18 2.01924 0.01074 0.00000 0.01818 0.01933 2.03857 A19 2.10177 -0.00592 0.00000 0.00590 0.00387 2.10564 A20 2.17424 -0.01422 0.00000 -0.01421 -0.01360 2.16064 A21 2.00665 0.02013 0.00000 0.00962 0.01022 2.01687 A22 2.00133 -0.00659 0.00000 -0.01269 -0.01334 1.98799 A23 1.95833 -0.00435 0.00000 0.02929 0.02864 1.98697 A24 1.91276 -0.00269 0.00000 0.05961 0.05864 1.97140 A25 1.80955 0.02032 0.00000 0.01478 0.01475 1.82430 A26 2.00247 -0.01212 0.00000 -0.00238 -0.00239 2.00008 A27 1.92801 0.00090 0.00000 -0.01948 -0.01976 1.90825 A28 2.02699 -0.00778 0.00000 -0.02187 -0.02178 2.00521 A29 1.86989 -0.00315 0.00000 0.02975 0.02989 1.89979 A30 1.82441 0.00192 0.00000 0.00029 0.00034 1.82474 D1 -1.58609 -0.00322 0.00000 -0.15191 -0.15198 -1.73808 D2 0.64242 -0.00562 0.00000 -0.17021 -0.17024 0.47218 D3 2.69886 -0.01057 0.00000 -0.18541 -0.18529 2.51357 D4 2.33852 0.00327 0.00000 -0.17419 -0.17428 2.16424 D5 -1.71615 0.00087 0.00000 -0.19249 -0.19254 -1.90869 D6 0.34030 -0.00408 0.00000 -0.20769 -0.20758 0.13271 D7 -3.13954 0.00148 0.00000 0.04081 0.04077 -3.09877 D8 -0.01236 0.00066 0.00000 0.03172 0.03176 0.01940 D9 0.00704 0.00055 0.00000 0.03876 0.03868 0.04571 D10 3.13422 -0.00027 0.00000 0.02966 0.02966 -3.11930 D11 -0.03476 -0.00054 0.00000 0.05306 0.05307 0.01831 D12 3.11408 -0.00056 0.00000 0.07034 0.07016 -3.09895 D13 3.10183 0.00039 0.00000 0.05513 0.05518 -3.12617 D14 -0.03251 0.00038 0.00000 0.07241 0.07227 0.03975 D15 0.08301 0.00003 0.00000 -0.12820 -0.12827 -0.04526 D16 -3.08288 0.00298 0.00000 -0.11257 -0.11292 3.08739 D17 -3.07293 -0.00079 0.00000 -0.13717 -0.13711 3.07314 D18 0.04437 0.00215 0.00000 -0.12155 -0.12176 -0.07739 D19 -3.09418 -0.00011 0.00000 -0.10454 -0.10497 3.08404 D20 0.04018 -0.00009 0.00000 -0.12180 -0.12209 -0.08191 D21 0.00984 -0.00052 0.00000 -0.03905 -0.03923 -0.02940 D22 -3.13899 -0.00051 0.00000 -0.05631 -0.05635 3.08785 D23 0.06151 0.00098 0.00000 -0.05806 -0.05837 0.00313 D24 -3.11688 0.00097 0.00000 -0.01267 -0.01314 -3.13002 D25 -3.11770 0.00056 0.00000 0.00761 0.00733 -3.11037 D26 -0.01290 0.00056 0.00000 0.05300 0.05256 0.03966 D27 -0.10857 -0.00060 0.00000 0.14290 0.14281 0.03423 D28 3.06644 0.00005 0.00000 0.10216 0.10162 -3.11513 D29 3.05522 -0.00301 0.00000 0.12908 0.12894 -3.09902 D30 -0.05295 -0.00237 0.00000 0.08834 0.08775 0.03480 D31 -0.75575 0.00350 0.00000 -0.32068 -0.32094 -1.07670 D32 1.44120 -0.00948 0.00000 -0.22366 -0.22326 1.21794 D33 2.36242 0.00620 0.00000 -0.30584 -0.30624 2.05618 D34 -1.72381 -0.00677 0.00000 -0.20882 -0.20856 -1.93237 D35 2.96531 -0.00932 0.00000 0.04179 0.04169 3.00700 D36 0.75213 -0.00449 0.00000 0.04780 0.04780 0.79994 D37 -1.27848 -0.00013 0.00000 0.03945 0.03968 -1.23880 D38 -0.21129 -0.00978 0.00000 0.08492 0.08473 -0.12655 D39 -2.42446 -0.00495 0.00000 0.09094 0.09085 -2.33361 D40 1.82811 -0.00059 0.00000 0.08258 0.08272 1.91084 Item Value Threshold Converged? Maximum Force 0.020319 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.666017 0.001800 NO RMS Displacement 0.159258 0.001200 NO Predicted change in Energy=-2.415792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.778270 -0.043299 0.086125 2 8 0 2.257677 -0.153915 1.440934 3 8 0 2.684031 -0.043530 -1.034600 4 6 0 -3.140645 -0.660498 0.043747 5 6 0 -1.947676 -1.384669 -0.032834 6 6 0 -1.900186 1.425799 0.034285 7 6 0 -3.117245 0.739724 0.088233 8 1 0 -4.093825 -1.186642 0.071750 9 1 0 -1.962786 -2.471234 -0.107694 10 1 0 -1.881069 2.513838 0.014675 11 1 0 -4.049056 1.294113 0.188011 12 6 0 -0.722309 -0.708004 -0.041709 13 6 0 -0.706671 0.700458 -0.028604 14 6 0 0.592226 -1.390410 -0.053504 15 6 0 0.639941 1.327105 -0.074938 16 1 0 0.774993 -2.019497 0.828017 17 1 0 0.818420 -1.900990 -0.997803 18 1 0 0.797542 2.141970 0.650117 19 1 0 0.779768 1.808713 -1.073183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441379 0.000000 3 O 1.440982 2.514405 0.000000 4 C 4.957666 5.599164 5.955698 0.000000 5 C 3.961830 4.622958 4.924927 1.397664 0.000000 6 C 3.961310 4.664974 4.931175 2.427233 2.811671 7 C 4.957740 5.614105 5.960624 1.401124 2.428085 8 H 5.982386 6.578964 6.962043 1.089111 2.157801 9 H 4.464072 5.057720 5.324079 2.165422 1.089245 10 H 4.464842 5.126436 5.336783 3.415229 3.899366 11 H 5.979697 6.591015 6.972698 2.160214 3.411809 12 C 2.590573 3.374250 3.609780 2.420312 1.399814 13 C 2.596395 3.417141 3.614195 2.789564 2.426493 14 C 1.800252 2.556559 2.674376 3.804807 2.539993 15 C 1.788782 2.666150 2.641571 4.272878 3.748500 16 H 2.337162 2.460572 3.319370 4.218315 2.925235 17 H 2.355256 3.327337 2.632872 4.277598 2.974734 18 H 2.460754 2.833455 3.342681 4.871430 4.521043 19 H 2.402280 3.515239 2.656786 4.765939 4.326542 6 7 8 9 10 6 C 0.000000 7 C 1.398156 0.000000 8 H 3.411495 2.159831 0.000000 9 H 3.900121 3.417809 2.494735 0.000000 10 H 1.088384 2.163567 4.311972 4.987244 0.000000 11 H 2.158382 1.088841 2.483881 4.314835 2.493580 12 C 2.438500 2.801521 3.407211 2.156877 3.424350 13 C 1.398054 2.413723 3.878663 3.412288 2.160887 14 C 3.761763 4.279922 4.692151 2.774744 4.622228 15 C 2.544389 3.806321 5.361807 4.604633 2.787805 16 H 4.433583 4.828053 4.997097 2.928320 5.316702 17 H 4.418546 4.862335 5.077833 2.975329 5.272861 18 H 2.858302 4.196136 5.944715 5.429120 2.777955 19 H 2.924938 4.204561 5.833946 5.174140 2.959846 11 12 13 14 15 11 H 0.000000 12 C 3.889535 0.000000 13 C 3.401600 1.408609 0.000000 14 C 5.367168 1.481155 2.461601 0.000000 15 C 4.696479 2.449183 1.486000 2.718019 0.000000 16 H 5.887365 2.172177 3.213609 1.098286 3.468907 17 H 5.941982 2.170525 3.167456 1.097067 3.362162 18 H 4.941854 3.303168 2.191181 3.607623 1.102064 19 H 5.017266 3.107095 2.128115 3.362932 1.117135 16 17 18 19 16 H 0.000000 17 H 1.830177 0.000000 18 H 4.165329 4.365959 0.000000 19 H 4.274316 3.710670 1.755316 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 16 0 1.808627 -0.019309 -0.030262 2 8 0 2.300021 0.091501 -1.380753 3 8 0 2.706235 -0.049923 1.096589 4 6 0 -3.094617 0.713123 -0.016161 5 6 0 -1.885542 1.408336 0.074842 6 6 0 -1.903582 -1.401800 -0.016292 7 6 0 -3.103787 -0.686833 -0.072613 8 1 0 -4.034959 1.261778 -0.046120 9 1 0 -1.875662 2.494280 0.159005 10 1 0 -1.910156 -2.490115 -0.005977 11 1 0 -4.047632 -1.218266 -0.183556 12 6 0 -0.676493 0.702963 0.086231 13 6 0 -0.693837 -0.705314 0.061034 14 6 0 0.653587 1.354112 0.112920 15 6 0 0.637330 -1.363857 0.111141 16 1 0 0.857273 1.986191 -0.761848 17 1 0 0.885056 1.851182 1.063131 18 1 0 0.780854 -2.176015 -0.619850 19 1 0 0.758783 -1.857090 1.106110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5195706 0.6825263 0.6062771 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 341.6386943689 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.018118 0.008584 -0.000076 Ang= 2.30 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) = -0.954380483418E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9972 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 16 -0.011949670 -0.000628986 0.008658843 2 8 0.009296263 0.007047816 0.002395910 3 8 0.002540461 0.001193388 -0.001291407 4 6 -0.000195317 0.002078526 0.000178840 5 6 0.001670892 -0.000864035 -0.001761683 6 6 0.000366981 -0.000479390 -0.002417308 7 6 0.000035108 -0.002153014 0.001756584 8 1 0.000047568 -0.000134406 -0.000116317 9 1 -0.000424419 -0.000013048 0.001834537 10 1 0.000024725 -0.000097593 0.001667346 11 1 -0.000135778 0.000208573 -0.001506743 12 6 -0.010622522 -0.009645667 -0.000293828 13 6 -0.002078882 0.006855650 0.004773350 14 6 0.015764960 0.021927418 -0.006223957 15 6 0.008702159 -0.002555933 -0.010896782 16 1 -0.006359649 -0.012234413 -0.000516994 17 1 -0.005868292 -0.012054944 -0.000551320 18 1 -0.001327334 -0.001480581 0.002252362 19 1 0.000512747 0.003030637 0.002058568 ------------------------------------------------------------------- Cartesian Forces: Max 0.021927418 RMS 0.005990534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020707275 RMS 0.006010472 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03357 0.00431 0.01031 0.01232 0.01341 Eigenvalues --- 0.01852 0.02106 0.02746 0.02811 0.03015 Eigenvalues --- 0.03236 0.03917 0.04817 0.06003 0.07891 Eigenvalues --- 0.08871 0.09273 0.10088 0.10877 0.10950 Eigenvalues --- 0.11021 0.11912 0.13345 0.13865 0.14999 Eigenvalues --- 0.15658 0.16131 0.16256 0.18352 0.22627 Eigenvalues --- 0.25224 0.25502 0.25803 0.26194 0.26432 Eigenvalues --- 0.26668 0.27336 0.27920 0.28156 0.35906 Eigenvalues --- 0.39829 0.44304 0.45498 0.48612 0.51359 Eigenvalues --- 0.52045 0.53281 0.54068 0.67834 0.74775 Eigenvalues --- 4.66295 Eigenvectors required to have negative eigenvalues: D3 D2 D6 D33 D31 1 -0.44107 -0.35414 -0.29597 0.26350 0.24459 D40 D5 D37 D1 D32 1 0.22844 -0.20904 0.20281 -0.19948 -0.15043 RFO step: Lambda0=1.162619633D-02 Lambda=-8.89375467D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09316653 RMS(Int)= 0.01277607 Iteration 2 RMS(Cart)= 0.01574760 RMS(Int)= 0.00103760 Iteration 3 RMS(Cart)= 0.00028371 RMS(Int)= 0.00100899 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00100899 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72381 0.00480 0.00000 0.00359 0.00359 2.72740 R2 2.72306 0.00260 0.00000 -0.00450 -0.00450 2.71856 R3 3.38031 -0.00502 0.00000 0.04270 0.04270 3.42300 R4 2.64120 -0.00107 0.00000 0.00048 0.00050 2.64170 R5 2.64774 -0.00358 0.00000 -0.00045 -0.00038 2.64736 R6 2.05812 0.00002 0.00000 -0.00003 -0.00003 2.05810 R7 2.05838 -0.00011 0.00000 -0.00027 -0.00027 2.05811 R8 2.64526 -0.00008 0.00000 0.00030 0.00026 2.64552 R9 2.64213 -0.00034 0.00000 -0.00036 -0.00031 2.64182 R10 2.05675 -0.00013 0.00000 0.00078 0.00078 2.05753 R11 2.64194 0.00062 0.00000 0.00127 0.00125 2.64319 R12 2.05761 0.00008 0.00000 -0.00014 -0.00014 2.05747 R13 2.66189 0.01464 0.00000 0.00312 0.00306 2.66494 R14 2.79898 0.00429 0.00000 -0.00267 -0.00267 2.79631 R15 2.80813 0.00973 0.00000 0.00748 0.00748 2.81562 R16 2.07546 0.00553 0.00000 -0.00050 -0.00050 2.07496 R17 2.07316 0.00488 0.00000 -0.00174 -0.00174 2.07142 R18 2.08260 0.00020 0.00000 -0.02041 -0.02041 2.06219 R19 2.11108 -0.00047 0.00000 0.00665 0.00665 2.11773 A1 2.11995 -0.00239 0.00000 -0.00383 -0.00383 2.11612 A2 1.93380 -0.00438 0.00000 0.00500 0.00500 1.93880 A3 1.90720 -0.00235 0.00000 -0.00197 -0.00197 1.90524 A4 2.10050 0.00017 0.00000 -0.00027 -0.00031 2.10020 A5 2.09222 -0.00023 0.00000 -0.00024 -0.00022 2.09200 A6 2.09046 0.00007 0.00000 0.00051 0.00053 2.09098 A7 2.10456 -0.00166 0.00000 -0.00105 -0.00103 2.10353 A8 2.09100 0.00224 0.00000 0.00036 0.00017 2.09118 A9 2.08738 -0.00059 0.00000 0.00035 0.00037 2.08776 A10 2.10195 -0.00199 0.00000 -0.00290 -0.00317 2.09879 A11 2.08320 0.00394 0.00000 0.00443 0.00402 2.08722 A12 2.09769 -0.00191 0.00000 -0.00039 -0.00066 2.09703 A13 2.09867 0.00096 0.00000 -0.00114 -0.00121 2.09746 A14 2.09145 -0.00035 0.00000 0.00079 0.00072 2.09217 A15 2.09281 -0.00060 0.00000 -0.00011 -0.00017 2.09264 A16 2.08634 -0.00101 0.00000 0.00300 0.00266 2.08900 A17 2.15825 -0.01146 0.00000 0.00206 0.00207 2.16031 A18 2.03857 0.01249 0.00000 -0.00526 -0.00526 2.03331 A19 2.10564 -0.00625 0.00000 -0.00543 -0.00592 2.09972 A20 2.16064 -0.01444 0.00000 -0.00927 -0.00946 2.15118 A21 2.01687 0.02071 0.00000 0.01502 0.01481 2.03168 A22 1.98799 -0.00797 0.00000 0.01212 0.01212 2.00012 A23 1.98697 -0.00655 0.00000 0.00582 0.00583 1.99280 A24 1.97140 -0.00430 0.00000 -0.02004 -0.02003 1.95137 A25 1.82430 0.01857 0.00000 -0.05128 -0.05359 1.77072 A26 2.00008 -0.01266 0.00000 0.02002 0.02026 2.02034 A27 1.90825 0.00312 0.00000 -0.02381 -0.02972 1.87853 A28 2.00521 -0.00484 0.00000 0.07002 0.07088 2.07610 A29 1.89979 -0.00616 0.00000 -0.10001 -0.10278 1.79701 A30 1.82474 0.00176 0.00000 0.07367 0.07542 1.90017 D1 -1.73808 -0.00716 0.00000 0.13781 0.13884 -1.59924 D2 0.47218 -0.00760 0.00000 0.20189 0.20192 0.67410 D3 2.51357 -0.01115 0.00000 0.29120 0.29014 2.80371 D4 2.16424 0.00231 0.00000 0.14046 0.14149 2.30573 D5 -1.90869 0.00188 0.00000 0.20454 0.20457 -1.70411 D6 0.13271 -0.00167 0.00000 0.29385 0.29279 0.42550 D7 -3.09877 0.00089 0.00000 0.01760 0.01767 -3.08110 D8 0.01940 0.00054 0.00000 0.00019 0.00018 0.01958 D9 0.04571 -0.00002 0.00000 0.01685 0.01687 0.06259 D10 -3.11930 -0.00037 0.00000 -0.00056 -0.00061 -3.11991 D11 0.01831 -0.00080 0.00000 -0.00355 -0.00363 0.01468 D12 -3.09895 -0.00121 0.00000 0.01807 0.01802 -3.08093 D13 -3.12617 0.00011 0.00000 -0.00281 -0.00284 -3.12901 D14 0.03975 -0.00030 0.00000 0.01882 0.01882 0.05857 D15 -0.04526 0.00110 0.00000 0.03168 0.03185 -0.01341 D16 3.08739 0.00378 0.00000 0.00338 0.00349 3.09087 D17 3.07314 0.00074 0.00000 0.01443 0.01451 3.08765 D18 -0.07739 0.00342 0.00000 -0.01388 -0.01386 -0.09125 D19 3.08404 0.00092 0.00000 0.02133 0.02135 3.10538 D20 -0.08191 0.00133 0.00000 -0.00030 -0.00030 -0.08221 D21 -0.02940 -0.00053 0.00000 -0.02539 -0.02541 -0.05480 D22 3.08785 -0.00011 0.00000 -0.04701 -0.04706 3.04079 D23 0.00313 0.00215 0.00000 0.05792 0.05784 0.06097 D24 -3.13002 -0.00004 0.00000 0.01043 0.01076 -3.11926 D25 -3.11037 0.00072 0.00000 0.01136 0.01117 -3.09920 D26 0.03966 -0.00148 0.00000 -0.03613 -0.03591 0.00375 D27 0.03423 -0.00253 0.00000 -0.06126 -0.06121 -0.02698 D28 -3.11513 -0.00066 0.00000 -0.01762 -0.01737 -3.13250 D29 -3.09902 -0.00491 0.00000 -0.03489 -0.03490 -3.13392 D30 0.03480 -0.00304 0.00000 0.00875 0.00895 0.04375 D31 -1.07670 0.00903 0.00000 0.07932 0.07930 -0.99740 D32 1.21794 -0.01155 0.00000 0.06749 0.06746 1.28540 D33 2.05618 0.01158 0.00000 0.05177 0.05180 2.10798 D34 -1.93237 -0.00900 0.00000 0.03993 0.03996 -1.89241 D35 3.00700 -0.00941 0.00000 -0.04911 -0.05162 2.95538 D36 0.79994 -0.00416 0.00000 -0.08204 -0.08257 0.71736 D37 -1.23880 0.00087 0.00000 -0.14907 -0.14590 -1.38470 D38 -0.12655 -0.01139 0.00000 -0.09432 -0.09691 -0.22346 D39 -2.33361 -0.00614 0.00000 -0.12725 -0.12786 -2.46148 D40 1.91084 -0.00111 0.00000 -0.19427 -0.19119 1.71965 Item Value Threshold Converged? Maximum Force 0.020707 0.000450 NO RMS Force 0.006010 0.000300 NO Maximum Displacement 0.389850 0.001800 NO RMS Displacement 0.101169 0.001200 NO Predicted change in Energy= 2.056211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.743374 -0.051156 0.165562 2 8 0 2.051377 -0.206510 1.567009 3 8 0 2.781934 -0.039314 -0.829839 4 6 0 -3.127236 -0.660091 0.085614 5 6 0 -1.934049 -1.379846 -0.025993 6 6 0 -1.895077 1.429010 0.028541 7 6 0 -3.108045 0.740234 0.121692 8 1 0 -4.076634 -1.190215 0.146821 9 1 0 -1.948837 -2.465536 -0.110879 10 1 0 -1.881544 2.517706 0.022514 11 1 0 -4.035682 1.291752 0.265676 12 6 0 -0.712320 -0.698307 -0.078353 13 6 0 -0.696282 0.711143 -0.034390 14 6 0 0.603915 -1.372183 -0.133671 15 6 0 0.642431 1.361185 -0.107017 16 1 0 0.799605 -2.061863 0.698016 17 1 0 0.834514 -1.828030 -1.103498 18 1 0 0.837038 2.240122 0.509795 19 1 0 0.722917 1.650928 -1.186572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443279 0.000000 3 O 1.438600 2.511285 0.000000 4 C 4.909179 5.405396 6.011798 0.000000 5 C 3.914787 4.449494 4.968269 1.397927 0.000000 6 C 3.930393 4.540519 4.976668 2.426070 2.809655 7 C 4.915739 5.441039 6.017056 1.400920 2.427924 8 H 5.930456 6.366877 7.022705 1.089098 2.157891 9 H 4.420190 4.890830 5.365040 2.164918 1.089104 10 H 4.445171 5.027394 5.386361 3.413814 3.898208 11 H 5.933879 6.402386 7.032196 2.160413 3.411651 12 C 2.551222 3.253783 3.634393 2.420778 1.399950 13 C 2.563787 3.310015 3.646082 2.793604 2.429891 14 C 1.770034 2.519177 2.646688 3.804820 2.540259 15 C 1.811376 2.691684 2.657318 4.281712 3.762721 16 H 2.284108 2.400920 3.217868 4.214272 2.908987 17 H 2.365127 3.352864 2.658353 4.298085 3.004468 18 H 2.487950 2.928878 3.282235 4.930176 4.590224 19 H 2.401393 3.577303 2.687700 4.667220 4.194282 6 7 8 9 10 6 C 0.000000 7 C 1.397992 0.000000 8 H 3.410794 2.159960 0.000000 9 H 3.897411 3.416843 2.494068 0.000000 10 H 1.088798 2.161840 4.310749 4.985482 0.000000 11 H 2.158069 1.088767 2.485148 4.314386 2.490463 12 C 2.436353 2.801592 3.407533 2.157112 3.423449 13 C 1.398714 2.416983 3.882625 3.415558 2.161424 14 C 3.757386 4.278570 4.692476 2.777136 4.618781 15 C 2.542031 3.808407 5.370629 4.621524 2.779347 16 H 4.460460 4.842895 4.984104 2.893302 5.349516 17 H 4.397782 4.862184 5.107786 3.023036 5.246932 18 H 2.890322 4.238392 6.003593 5.503595 2.775821 19 H 2.894760 4.149360 5.734607 5.024009 2.999401 11 12 13 14 15 11 H 0.000000 12 C 3.888885 0.000000 13 C 3.402754 1.410227 0.000000 14 C 5.364875 1.479744 2.457767 0.000000 15 C 4.693449 2.465296 1.489961 2.733769 0.000000 16 H 5.900310 2.178980 3.234759 1.098024 3.519949 17 H 5.943608 2.172531 3.151782 1.096147 3.346784 18 H 4.970151 3.373543 2.232708 3.676566 1.091265 19 H 4.988215 2.967652 2.055443 3.203430 1.120655 16 17 18 19 16 H 0.000000 17 H 1.816962 0.000000 18 H 4.306263 4.376366 0.000000 19 H 4.164418 3.481739 1.799398 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 16 0 1.785052 -0.018991 -0.056996 2 8 0 2.120897 0.147007 -1.450806 3 8 0 2.805923 -0.073961 0.955116 4 6 0 -3.067244 0.726127 -0.048621 5 6 0 -1.856415 1.410272 0.092938 6 6 0 -1.895231 -1.397538 -0.001185 7 6 0 -3.086683 -0.673546 -0.104438 8 1 0 -4.000249 1.283657 -0.117867 9 1 0 -1.842213 2.494666 0.193116 10 1 0 -1.912307 -2.486162 -0.010536 11 1 0 -4.026844 -1.196590 -0.271580 12 6 0 -0.655316 0.693832 0.155657 13 6 0 -0.678030 -0.714765 0.091775 14 6 0 0.678159 1.329424 0.242312 15 6 0 0.640531 -1.403309 0.177137 16 1 0 0.907104 2.024761 -0.576069 17 1 0 0.905035 1.765091 1.222240 18 1 0 0.820822 -2.278760 -0.448914 19 1 0 0.694634 -1.710143 1.253609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5123492 0.6938436 0.6149114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3657908067 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.006901 -0.007197 0.001051 Ang= -1.15 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) = -0.899009367428E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9974 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 16 -0.001492991 0.014508669 0.010591624 2 8 0.009330318 0.008762243 0.003449555 3 8 0.004025167 0.002046231 -0.003248812 4 6 -0.000154517 0.001973096 0.000033085 5 6 0.001746595 -0.000134869 -0.004318715 6 6 0.000660847 -0.000164489 0.002410049 7 6 0.000361177 -0.002638777 0.002392770 8 1 0.000027031 -0.000147960 0.000007340 9 1 -0.000213294 -0.000145519 0.002283147 10 1 0.000248357 -0.000125905 0.000770640 11 1 -0.000422941 0.000263570 -0.002579815 12 6 -0.013339492 -0.008612092 0.002081115 13 6 -0.007429897 0.010748633 0.005363776 14 6 0.009578675 0.014840348 -0.005118003 15 6 0.006813328 -0.024255821 -0.017237952 16 1 -0.008594881 -0.015816717 0.000103123 17 1 -0.004971411 -0.010444170 -0.002511181 18 1 -0.003009316 -0.000535715 0.002255217 19 1 0.006837246 0.009879244 0.003273035 ------------------------------------------------------------------- Cartesian Forces: Max 0.024255821 RMS 0.007192684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065983867 RMS 0.013714915 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05614 0.00025 0.01026 0.01235 0.01341 Eigenvalues --- 0.01926 0.02094 0.02595 0.02776 0.02817 Eigenvalues --- 0.03016 0.03257 0.04443 0.07254 0.07852 Eigenvalues --- 0.08956 0.09285 0.10610 0.10881 0.10952 Eigenvalues --- 0.11023 0.12463 0.13753 0.14346 0.15018 Eigenvalues --- 0.15668 0.16129 0.16266 0.18388 0.22625 Eigenvalues --- 0.25219 0.25588 0.25855 0.26191 0.26432 Eigenvalues --- 0.26670 0.27333 0.27914 0.28156 0.35862 Eigenvalues --- 0.39835 0.45451 0.46065 0.49494 0.51361 Eigenvalues --- 0.52051 0.53280 0.54062 0.67804 0.74596 Eigenvalues --- 4.73448 Eigenvectors required to have negative eigenvalues: D34 D32 D1 A29 A24 1 0.52683 0.48884 0.21171 0.20189 0.17907 D30 D39 D6 D22 A22 1 -0.16255 0.15104 -0.15042 0.15008 0.14747 RFO step: Lambda0=6.499091810D-03 Lambda=-1.79183043D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08036032 RMS(Int)= 0.00403665 Iteration 2 RMS(Cart)= 0.00470003 RMS(Int)= 0.00083224 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00083220 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00083220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72740 0.00440 0.00000 0.00004 0.00004 2.72744 R2 2.71856 0.00517 0.00000 0.00773 0.00773 2.72629 R3 3.42300 -0.01091 0.00000 -0.03066 -0.03066 3.39234 R4 2.64170 -0.00381 0.00000 0.00385 0.00383 2.64553 R5 2.64736 -0.00747 0.00000 -0.00424 -0.00429 2.64306 R6 2.05810 0.00005 0.00000 0.00025 0.00025 2.05834 R7 2.05811 -0.00003 0.00000 -0.00051 -0.00051 2.05760 R8 2.64552 0.00058 0.00000 -0.00657 -0.00653 2.63899 R9 2.64182 -0.00144 0.00000 0.00389 0.00385 2.64568 R10 2.05753 -0.00013 0.00000 -0.00046 -0.00046 2.05707 R11 2.64319 0.00286 0.00000 -0.00513 -0.00512 2.63807 R12 2.05747 0.00015 0.00000 0.00055 0.00055 2.05802 R13 2.66494 0.02636 0.00000 0.00871 0.00876 2.67371 R14 2.79631 0.00194 0.00000 0.01159 0.01159 2.80790 R15 2.81562 0.02480 0.00000 0.00040 0.00040 2.81601 R16 2.07496 0.00848 0.00000 0.00377 0.00377 2.07873 R17 2.07142 0.00552 0.00000 0.01487 0.01487 2.08628 R18 2.06219 0.00031 0.00000 0.01943 0.01943 2.08162 R19 2.11773 -0.00011 0.00000 -0.01462 -0.01462 2.10312 A1 2.11612 -0.00074 0.00000 -0.01215 -0.01229 2.10383 A2 1.93880 -0.00698 0.00000 -0.00810 -0.00819 1.93061 A3 1.90524 -0.00433 0.00000 -0.00164 -0.00173 1.90351 A4 2.10020 -0.00105 0.00000 0.00158 0.00125 2.10144 A5 2.09200 0.00038 0.00000 -0.00239 -0.00223 2.08977 A6 2.09098 0.00067 0.00000 0.00081 0.00097 2.09196 A7 2.10353 -0.00366 0.00000 -0.00099 -0.00099 2.10255 A8 2.09118 0.00644 0.00000 -0.00391 -0.00427 2.08690 A9 2.08776 -0.00278 0.00000 0.00591 0.00591 2.09367 A10 2.09879 -0.00488 0.00000 0.00021 0.00033 2.09912 A11 2.08722 0.01015 0.00000 -0.00172 -0.00202 2.08519 A12 2.09703 -0.00528 0.00000 0.00170 0.00182 2.09885 A13 2.09746 0.00109 0.00000 0.00362 0.00309 2.10055 A14 2.09217 -0.00043 0.00000 0.00024 0.00024 2.09241 A15 2.09264 -0.00061 0.00000 -0.00247 -0.00247 2.09017 A16 2.08900 -0.00199 0.00000 0.00434 0.00414 2.09314 A17 2.16031 -0.02844 0.00000 0.00847 0.00852 2.16883 A18 2.03331 0.03055 0.00000 -0.01230 -0.01226 2.02105 A19 2.09972 -0.01470 0.00000 -0.00106 -0.00161 2.09811 A20 2.15118 -0.04007 0.00000 0.01346 0.01318 2.16436 A21 2.03168 0.05467 0.00000 -0.01076 -0.01104 2.02064 A22 2.00012 -0.01119 0.00000 -0.01229 -0.01318 1.98694 A23 1.99280 -0.00628 0.00000 -0.03201 -0.03292 1.95988 A24 1.95137 -0.00316 0.00000 -0.02537 -0.02685 1.92452 A25 1.77072 0.06598 0.00000 0.03363 0.03068 1.80139 A26 2.02034 -0.03151 0.00000 -0.03254 -0.03310 1.98724 A27 1.87853 -0.00113 0.00000 0.04761 0.04352 1.92205 A28 2.07610 -0.02444 0.00000 -0.07322 -0.07289 2.00321 A29 1.79701 -0.00794 0.00000 0.09993 0.09759 1.89459 A30 1.90017 0.00377 0.00000 -0.04796 -0.04578 1.85439 D1 -1.59924 -0.00451 0.00000 -0.02080 -0.02001 -1.61925 D2 0.67410 -0.00446 0.00000 -0.11081 -0.11052 0.56358 D3 2.80371 -0.02174 0.00000 -0.15863 -0.15961 2.64410 D4 2.30573 0.00683 0.00000 0.00509 0.00582 2.31156 D5 -1.70411 0.00688 0.00000 -0.08491 -0.08469 -1.78881 D6 0.42550 -0.01041 0.00000 -0.13273 -0.13378 0.29172 D7 -3.08110 0.00106 0.00000 -0.05259 -0.05247 -3.13358 D8 0.01958 0.00093 0.00000 -0.02383 -0.02385 -0.00426 D9 0.06259 -0.00021 0.00000 -0.04885 -0.04877 0.01382 D10 -3.11991 -0.00034 0.00000 -0.02008 -0.02014 -3.14005 D11 0.01468 -0.00094 0.00000 -0.03519 -0.03522 -0.02054 D12 -3.08093 -0.00216 0.00000 -0.06994 -0.06995 3.13230 D13 -3.12901 0.00032 0.00000 -0.03894 -0.03894 3.11524 D14 0.05857 -0.00089 0.00000 -0.07369 -0.07367 -0.01510 D15 -0.01341 0.00027 0.00000 0.05247 0.05253 0.03912 D16 3.09087 0.00506 0.00000 0.06933 0.06953 -3.12278 D17 3.08765 0.00012 0.00000 0.08082 0.08085 -3.11469 D18 -0.09125 0.00491 0.00000 0.09768 0.09785 0.00660 D19 3.10538 -0.00015 0.00000 0.05291 0.05303 -3.12477 D20 -0.08221 0.00107 0.00000 0.08774 0.08779 0.00558 D21 -0.05480 -0.00064 0.00000 0.06467 0.06470 0.00990 D22 3.04079 0.00058 0.00000 0.09950 0.09946 3.14025 D23 0.06097 0.00128 0.00000 -0.03586 -0.03586 0.02512 D24 -3.11926 -0.00071 0.00000 0.01632 0.01664 -3.10262 D25 -3.09920 0.00079 0.00000 -0.02413 -0.02420 -3.12340 D26 0.00375 -0.00119 0.00000 0.02805 0.02829 0.03205 D27 -0.02698 -0.00111 0.00000 -0.02284 -0.02291 -0.04989 D28 -3.13250 0.00267 0.00000 -0.07207 -0.07174 3.07895 D29 -3.13392 -0.00437 0.00000 -0.03891 -0.03892 3.11035 D30 0.04375 -0.00059 0.00000 -0.08814 -0.08775 -0.04400 D31 -0.99740 0.01130 0.00000 0.18444 0.18390 -0.81350 D32 1.28540 -0.01067 0.00000 0.10302 0.10357 1.38897 D33 2.10798 0.01536 0.00000 0.20111 0.20057 2.30855 D34 -1.89241 -0.00661 0.00000 0.11970 0.12024 -1.77217 D35 2.95538 -0.01221 0.00000 -0.01987 -0.02120 2.93418 D36 0.71736 -0.01012 0.00000 0.04538 0.04439 0.76175 D37 -1.38470 0.00566 0.00000 0.07282 0.07504 -1.30966 D38 -0.22346 -0.01545 0.00000 0.03061 0.02934 -0.19412 D39 -2.46148 -0.01337 0.00000 0.09585 0.09493 -2.36655 D40 1.71965 0.00242 0.00000 0.12329 0.12558 1.84523 Item Value Threshold Converged? Maximum Force 0.065984 0.000450 NO RMS Force 0.013715 0.000300 NO Maximum Displacement 0.348726 0.001800 NO RMS Displacement 0.080827 0.001200 NO Predicted change in Energy=-7.192210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.756454 -0.046925 0.177929 2 8 0 2.061003 -0.165638 1.583727 3 8 0 2.815211 -0.017847 -0.801635 4 6 0 -3.129448 -0.661173 0.125188 5 6 0 -1.935203 -1.387874 0.050668 6 6 0 -1.895682 1.426053 -0.003694 7 6 0 -3.110998 0.736802 0.085901 8 1 0 -4.077774 -1.188573 0.219759 9 1 0 -1.948945 -2.476378 0.073659 10 1 0 -1.881895 2.514421 -0.018401 11 1 0 -4.045717 1.293454 0.135755 12 6 0 -0.721154 -0.708142 -0.068670 13 6 0 -0.700964 0.706575 -0.065636 14 6 0 0.602853 -1.373509 -0.178786 15 6 0 0.649130 1.335446 -0.114377 16 1 0 0.757349 -2.180188 0.552952 17 1 0 0.803480 -1.740428 -1.200533 18 1 0 0.792221 2.176138 0.582875 19 1 0 0.811479 1.746817 -1.135656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443299 0.000000 3 O 1.442691 2.506117 0.000000 4 C 4.924644 5.414210 6.050772 0.000000 5 C 3.929717 4.451269 5.016954 1.399952 0.000000 6 C 3.942175 4.550686 4.991399 2.428024 2.814729 7 C 4.931003 5.459622 6.039633 1.398648 2.428576 8 H 5.945025 6.371137 7.065910 1.089228 2.158453 9 H 4.432053 4.868214 5.432099 2.165921 1.088834 10 H 4.453833 5.029511 5.393389 3.414880 3.903270 11 H 5.955131 6.443415 7.047733 2.158756 3.413360 12 C 2.576153 3.281025 3.676904 2.416540 1.396493 13 C 2.581858 3.333109 3.664692 2.793686 2.433843 14 C 1.793841 2.586813 2.668387 3.811810 2.548448 15 C 1.795149 2.670243 2.644925 4.280365 3.757990 16 H 2.385302 2.611594 3.278021 4.194947 2.851296 17 H 2.382492 3.437067 2.678333 4.288385 3.031532 18 H 2.456773 2.845246 3.289822 4.862026 4.519322 19 H 2.415780 3.551597 2.690828 4.787384 4.333349 6 7 8 9 10 6 C 0.000000 7 C 1.400031 0.000000 8 H 3.412876 2.158621 0.000000 9 H 3.903561 3.416877 2.492329 0.000000 10 H 1.088555 2.163678 4.311701 4.992099 0.000000 11 H 2.158629 1.089058 2.483655 4.314156 2.489307 12 C 2.436909 2.796982 3.403072 2.157403 3.425604 13 C 1.396007 2.414982 3.882767 3.421703 2.159892 14 C 3.756445 4.279739 4.701203 2.791366 4.616893 15 C 2.548829 3.812748 5.368979 4.616855 2.793794 16 H 4.511474 4.867348 4.946992 2.764322 5.415848 17 H 4.329491 4.807777 5.113551 3.121062 5.168405 18 H 2.851581 4.189724 5.930429 5.423947 2.761678 19 H 2.951770 4.230621 5.861608 5.188233 3.015250 11 12 13 14 15 11 H 0.000000 12 C 3.885987 0.000000 13 C 3.401816 1.414865 0.000000 14 C 5.368504 1.485878 2.457538 0.000000 15 C 4.701693 2.460898 1.490171 2.710115 0.000000 16 H 5.942195 2.176994 3.292830 1.100018 3.580045 17 H 5.874080 2.161304 3.088554 1.104014 3.265663 18 H 4.938086 3.321730 2.193122 3.635379 1.101544 19 H 5.041267 3.084517 2.124742 3.270407 1.112921 16 17 18 19 16 H 0.000000 17 H 1.808376 0.000000 18 H 4.356568 4.303506 0.000000 19 H 4.275008 3.487858 1.771450 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 16 0 1.793551 -0.008029 -0.064107 2 8 0 2.125000 0.150790 -1.459825 3 8 0 2.834231 -0.093181 0.931429 4 6 0 -3.078175 0.711934 -0.072107 5 6 0 -1.870042 1.409174 0.046795 6 6 0 -1.892053 -1.405185 0.006793 7 6 0 -3.090508 -0.686640 -0.079730 8 1 0 -4.013139 1.263024 -0.164614 9 1 0 -1.859947 2.497877 0.060335 10 1 0 -1.901956 -2.493476 -0.015019 11 1 0 -4.035984 -1.220526 -0.163917 12 6 0 -0.673166 0.699176 0.163341 13 6 0 -0.683384 -0.714753 0.112891 14 6 0 0.662741 1.331075 0.317906 15 6 0 0.651808 -1.374580 0.162873 16 1 0 0.847274 2.158122 -0.383508 17 1 0 0.853409 1.659157 1.354658 18 1 0 0.788880 -2.194483 -0.559878 19 1 0 0.787469 -1.823303 1.172247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5138659 0.6882570 0.6108541 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 341.7805094707 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004440 -0.000555 -0.001871 Ang= -0.56 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) = -0.972569563444E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9972 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 16 -0.006798260 0.001171922 0.006046568 2 8 0.005695362 0.004826010 0.000920428 3 8 0.001161636 0.000269239 -0.001141989 4 6 -0.000133406 0.001238883 0.000316081 5 6 0.001111489 -0.000230047 -0.002309847 6 6 0.000669350 -0.000106962 0.000362654 7 6 -0.000076200 -0.001433433 0.000341205 8 1 0.000007947 -0.000121157 -0.000252331 9 1 -0.000303850 0.000059403 0.000172404 10 1 0.000022976 -0.000078030 0.000150823 11 1 -0.000017153 0.000115606 -0.000065442 12 6 -0.006035027 -0.005035449 0.000530329 13 6 -0.003464969 0.005188278 0.002923112 14 6 0.010002194 0.015031154 -0.001647632 15 6 0.004794618 -0.009886038 -0.006952480 16 1 -0.003497687 -0.006699388 -0.001817910 17 1 -0.003629450 -0.007934382 -0.000107966 18 1 -0.001576775 -0.000431261 0.000708740 19 1 0.002067205 0.004055651 0.001823253 ------------------------------------------------------------------- Cartesian Forces: Max 0.015031154 RMS 0.004030166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013052405 RMS 0.003302143 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00102 0.00964 0.01243 0.01329 Eigenvalues --- 0.01937 0.02003 0.02676 0.02790 0.03013 Eigenvalues --- 0.03210 0.03351 0.03987 0.07116 0.07822 Eigenvalues --- 0.08895 0.09167 0.10203 0.10883 0.10955 Eigenvalues --- 0.11024 0.12078 0.13783 0.13866 0.15006 Eigenvalues --- 0.15662 0.16136 0.16250 0.18524 0.22635 Eigenvalues --- 0.25219 0.25544 0.25847 0.26191 0.26432 Eigenvalues --- 0.26672 0.27310 0.27906 0.28156 0.35953 Eigenvalues --- 0.39867 0.45472 0.46630 0.50874 0.51460 Eigenvalues --- 0.52096 0.53280 0.54077 0.67837 0.74786 Eigenvalues --- 4.74775 Eigenvectors required to have negative eigenvalues: D6 D34 D32 D5 D3 1 0.39421 -0.31142 -0.29219 0.27734 0.24668 A29 D4 A24 D40 D38 1 -0.20587 0.20265 -0.20034 -0.18372 -0.17094 RFO step: Lambda0=2.816989727D-03 Lambda=-7.92359367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10921757 RMS(Int)= 0.01164029 Iteration 2 RMS(Cart)= 0.01512132 RMS(Int)= 0.00054047 Iteration 3 RMS(Cart)= 0.00024833 RMS(Int)= 0.00050089 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00050089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72744 0.00170 0.00000 0.00243 0.00243 2.72987 R2 2.72629 0.00163 0.00000 0.00602 0.00602 2.73231 R3 3.39234 -0.00384 0.00000 -0.02617 -0.02617 3.36617 R4 2.64553 -0.00033 0.00000 0.00263 0.00264 2.64817 R5 2.64306 -0.00166 0.00000 -0.00308 -0.00307 2.63999 R6 2.05834 0.00003 0.00000 0.00023 0.00023 2.05858 R7 2.05760 -0.00005 0.00000 -0.00040 -0.00040 2.05719 R8 2.63899 -0.00058 0.00000 -0.00443 -0.00442 2.63457 R9 2.64568 0.00008 0.00000 0.00264 0.00263 2.64830 R10 2.05707 -0.00008 0.00000 -0.00066 -0.00066 2.05641 R11 2.63807 -0.00024 0.00000 -0.00382 -0.00383 2.63424 R12 2.05802 0.00007 0.00000 0.00050 0.00050 2.05853 R13 2.67371 0.00541 0.00000 0.00244 0.00244 2.67615 R14 2.80790 0.00265 0.00000 0.00922 0.00922 2.81712 R15 2.81601 0.00480 0.00000 -0.00434 -0.00434 2.81167 R16 2.07873 0.00321 0.00000 0.01171 0.01171 2.09045 R17 2.08628 0.00208 0.00000 0.00771 0.00771 2.09400 R18 2.08162 -0.00009 0.00000 0.01228 0.01228 2.09390 R19 2.10312 0.00013 0.00000 -0.00446 -0.00446 2.09866 A1 2.10383 -0.00140 0.00000 -0.01453 -0.01478 2.08905 A2 1.93061 -0.00278 0.00000 -0.01459 -0.01474 1.91587 A3 1.90351 -0.00149 0.00000 -0.00037 -0.00052 1.90299 A4 2.10144 0.00006 0.00000 0.00110 0.00110 2.10255 A5 2.08977 -0.00015 0.00000 -0.00199 -0.00199 2.08778 A6 2.09196 0.00009 0.00000 0.00088 0.00088 2.09284 A7 2.10255 -0.00068 0.00000 -0.00205 -0.00208 2.10047 A8 2.08690 0.00069 0.00000 -0.00263 -0.00265 2.08426 A9 2.09367 -0.00001 0.00000 0.00482 0.00479 2.09846 A10 2.09912 -0.00062 0.00000 0.00162 0.00163 2.10075 A11 2.08519 0.00128 0.00000 -0.00376 -0.00379 2.08140 A12 2.09885 -0.00066 0.00000 0.00217 0.00218 2.10103 A13 2.10055 0.00043 0.00000 0.00174 0.00167 2.10222 A14 2.09241 -0.00012 0.00000 0.00041 0.00036 2.09277 A15 2.09017 -0.00031 0.00000 -0.00196 -0.00200 2.08817 A16 2.09314 -0.00022 0.00000 0.00112 0.00111 2.09425 A17 2.16883 -0.00386 0.00000 0.00546 0.00547 2.17430 A18 2.02105 0.00411 0.00000 -0.00656 -0.00656 2.01448 A19 2.09811 -0.00227 0.00000 0.00253 0.00249 2.10059 A20 2.16436 -0.00529 0.00000 0.00731 0.00730 2.17166 A21 2.02064 0.00757 0.00000 -0.00996 -0.00997 2.01068 A22 1.98694 -0.00513 0.00000 -0.02939 -0.03046 1.95648 A23 1.95988 -0.00330 0.00000 -0.01512 -0.01621 1.94367 A24 1.92452 -0.00366 0.00000 -0.04985 -0.05184 1.87268 A25 1.80139 0.01305 0.00000 0.03462 0.03338 1.83477 A26 1.98724 -0.00802 0.00000 -0.01774 -0.01745 1.96979 A27 1.92205 0.00173 0.00000 0.02269 0.02045 1.94250 A28 2.00321 -0.00381 0.00000 -0.04021 -0.03973 1.96348 A29 1.89459 -0.00288 0.00000 0.05428 0.05287 1.94747 A30 1.85439 0.00018 0.00000 -0.04562 -0.04497 1.80941 D1 -1.61925 -0.00435 0.00000 -0.19545 -0.19500 -1.81425 D2 0.56358 -0.00468 0.00000 -0.23173 -0.23167 0.33191 D3 2.64410 -0.00857 0.00000 -0.28585 -0.28617 2.35793 D4 2.31156 0.00126 0.00000 -0.16264 -0.16232 2.14924 D5 -1.78881 0.00093 0.00000 -0.19892 -0.19898 -1.98779 D6 0.29172 -0.00296 0.00000 -0.25304 -0.25348 0.03823 D7 -3.13358 0.00083 0.00000 -0.01787 -0.01783 3.13178 D8 -0.00426 0.00052 0.00000 -0.00355 -0.00357 -0.00783 D9 0.01382 0.00020 0.00000 -0.01650 -0.01647 -0.00265 D10 -3.14005 -0.00012 0.00000 -0.00218 -0.00221 3.14092 D11 -0.02054 -0.00026 0.00000 -0.00739 -0.00740 -0.02794 D12 3.13230 -0.00049 0.00000 -0.02628 -0.02630 3.10601 D13 3.11524 0.00038 0.00000 -0.00877 -0.00877 3.10647 D14 -0.01510 0.00015 0.00000 -0.02766 -0.02767 -0.04276 D15 0.03912 0.00001 0.00000 0.00281 0.00284 0.04196 D16 -3.12278 0.00194 0.00000 0.00376 0.00379 -3.11899 D17 -3.11469 -0.00031 0.00000 0.01701 0.01703 -3.09765 D18 0.00660 0.00162 0.00000 0.01795 0.01799 0.02458 D19 -3.12477 -0.00010 0.00000 0.01215 0.01218 -3.11259 D20 0.00558 0.00013 0.00000 0.03104 0.03104 0.03662 D21 0.00990 -0.00059 0.00000 0.01888 0.01888 0.02878 D22 3.14025 -0.00036 0.00000 0.03777 0.03774 -3.10519 D23 0.02512 0.00107 0.00000 -0.01955 -0.01954 0.00557 D24 -3.10262 -0.00032 0.00000 -0.00792 -0.00785 -3.11047 D25 -3.12340 0.00058 0.00000 -0.01282 -0.01284 -3.13624 D26 0.03205 -0.00081 0.00000 -0.00119 -0.00115 0.03090 D27 -0.04989 -0.00077 0.00000 0.00869 0.00871 -0.04118 D28 3.07895 0.00042 0.00000 -0.00189 -0.00183 3.07712 D29 3.11035 -0.00246 0.00000 0.00769 0.00771 3.11806 D30 -0.04400 -0.00126 0.00000 -0.00289 -0.00283 -0.04683 D31 -0.81350 0.00435 0.00000 -0.04410 -0.04488 -0.85837 D32 1.38897 -0.00774 0.00000 -0.14981 -0.14904 1.23993 D33 2.30855 0.00617 0.00000 -0.04311 -0.04389 2.26466 D34 -1.77217 -0.00592 0.00000 -0.14883 -0.14805 -1.92022 D35 2.93418 -0.00622 0.00000 0.09564 0.09477 3.02895 D36 0.76175 -0.00327 0.00000 0.11713 0.11699 0.87874 D37 -1.30966 0.00097 0.00000 0.16215 0.16316 -1.14649 D38 -0.19412 -0.00749 0.00000 0.10672 0.10585 -0.08828 D39 -2.36655 -0.00455 0.00000 0.12821 0.12806 -2.23849 D40 1.84523 -0.00030 0.00000 0.17323 0.17424 2.01947 Item Value Threshold Converged? Maximum Force 0.013052 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.453838 0.001800 NO RMS Displacement 0.113281 0.001200 NO Predicted change in Energy=-3.901326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.778718 -0.046230 0.096156 2 8 0 2.301164 -0.103029 1.441761 3 8 0 2.690356 -0.028627 -1.025967 4 6 0 -3.138159 -0.660927 0.077684 5 6 0 -1.941688 -1.389820 0.046825 6 6 0 -1.900602 1.427229 -0.011918 7 6 0 -3.118458 0.735206 0.031845 8 1 0 -4.088677 -1.188869 0.144622 9 1 0 -1.958858 -2.477372 0.091844 10 1 0 -1.886190 2.515305 -0.020382 11 1 0 -4.054928 1.291597 0.022805 12 6 0 -0.727649 -0.709902 -0.039707 13 6 0 -0.708075 0.706112 -0.044206 14 6 0 0.607951 -1.368588 -0.107984 15 6 0 0.646767 1.320999 -0.053510 16 1 0 0.732815 -2.138545 0.676419 17 1 0 0.763088 -1.866257 -1.085803 18 1 0 0.775297 2.075909 0.747333 19 1 0 0.828528 1.894840 -0.986792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444586 0.000000 3 O 1.445875 2.499338 0.000000 4 C 4.955187 5.635440 5.965689 0.000000 5 C 3.955893 4.647953 4.945661 1.401349 0.000000 6 C 3.964866 4.702096 4.921861 2.428985 2.817960 7 C 4.959548 5.662403 5.953548 1.397024 2.429145 8 H 5.977817 6.609968 6.976513 1.089352 2.158589 9 H 4.458693 5.060392 5.372248 2.165739 1.088620 10 H 4.472873 5.150482 5.331751 3.415478 3.906097 11 H 5.985532 6.660204 6.952825 2.157736 3.414140 12 C 2.596304 3.425894 3.622100 2.413864 1.394154 13 C 2.601895 3.452292 3.612898 2.790871 2.433725 14 C 1.777920 2.621129 2.640947 3.816883 2.554422 15 C 1.781300 2.645887 2.635038 4.274448 3.749494 16 H 2.410063 2.681192 3.343927 4.186440 2.847797 17 H 2.396045 3.444304 2.663612 4.245734 2.970800 18 H 2.436054 2.749231 3.352778 4.822223 4.459147 19 H 2.417311 3.472464 2.677249 4.837319 4.419440 6 7 8 9 10 6 C 0.000000 7 C 1.401422 0.000000 8 H 3.414109 2.157801 0.000000 9 H 3.906414 3.415982 2.489811 0.000000 10 H 1.088204 2.165633 4.312665 4.994467 0.000000 11 H 2.158870 1.089325 2.483685 4.313167 2.490532 12 C 2.438015 2.794535 3.399985 2.158039 3.427032 13 C 1.393978 2.411759 3.880088 3.423089 2.159098 14 C 3.757480 4.281544 4.706848 2.803184 4.616604 15 C 2.549922 3.811478 5.363126 4.608474 2.800595 16 H 4.485916 4.848322 4.942821 2.775182 5.385447 17 H 4.369843 4.804493 5.050983 3.028086 5.229903 18 H 2.856166 4.179801 5.888996 5.351415 2.804633 19 H 2.935505 4.238051 5.913397 5.296151 2.947646 11 12 13 14 15 11 H 0.000000 12 C 3.883387 0.000000 13 C 3.398339 1.416156 0.000000 14 C 5.369928 1.490757 2.457716 0.000000 15 C 4.702406 2.452299 1.487874 2.690419 0.000000 16 H 5.925839 2.164905 3.269180 1.106217 3.536757 17 H 5.866374 2.157261 3.141071 1.108094 3.352278 18 H 4.946833 3.261751 2.168702 3.553045 1.108042 19 H 5.023080 3.178575 2.159326 3.386874 1.110561 16 17 18 19 16 H 0.000000 17 H 1.783392 0.000000 18 H 4.215265 4.347553 0.000000 19 H 4.363901 3.762969 1.744364 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 16 0 1.804139 -0.001314 -0.035323 2 8 0 2.340296 0.074227 -1.374598 3 8 0 2.704602 -0.059654 1.094419 4 6 0 -3.100529 0.704329 -0.048482 5 6 0 -1.891176 1.409993 0.008819 6 6 0 -1.902570 -1.407944 0.007777 7 6 0 -3.106996 -0.692586 -0.032284 8 1 0 -4.040478 1.251183 -0.112783 9 1 0 -1.887873 2.498386 -0.013125 10 1 0 -1.908293 -2.496035 -0.006860 11 1 0 -4.053604 -1.231505 -0.043647 12 6 0 -0.690750 0.705900 0.091861 13 6 0 -0.697317 -0.710010 0.066306 14 6 0 0.656053 1.338001 0.186338 15 6 0 0.645814 -1.350086 0.074810 16 1 0 0.802528 2.121938 -0.580279 17 1 0 0.811044 1.811876 1.175931 18 1 0 0.768009 -2.090129 -0.740763 19 1 0 0.808099 -1.946848 0.997244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265543 0.6794903 0.6038015 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 341.3133189104 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.010129 0.008972 -0.000207 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100638668550 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 16 -0.001892013 0.001531534 0.002217993 2 8 0.002621322 0.001369212 0.000214768 3 8 0.000878888 0.000040780 -0.000089966 4 6 -0.000127531 0.000464868 0.000350342 5 6 0.000479706 -0.000522209 -0.000830336 6 6 -0.000049991 -0.000336474 -0.000569699 7 6 -0.000264733 -0.000418906 -0.000702240 8 1 0.000005577 -0.000079245 -0.000427870 9 1 -0.000235265 0.000014894 -0.000548965 10 1 -0.000122273 0.000001238 -0.000088419 11 1 0.000030485 0.000117686 0.001008038 12 6 -0.001686795 -0.002746720 0.000790154 13 6 -0.000496910 0.002178225 0.001374019 14 6 0.001060894 0.003859157 -0.000467017 15 6 0.003591959 0.001364642 -0.002351634 16 1 -0.000911414 -0.002814690 -0.001108012 17 1 -0.001631913 -0.004187724 0.000556336 18 1 -0.000689780 -0.000550836 0.000867332 19 1 -0.000560211 0.000714568 -0.000194823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187724 RMS 0.001402097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012128194 RMS 0.002695515 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02039 0.00263 0.01094 0.01245 0.01365 Eigenvalues --- 0.01900 0.02053 0.02766 0.03014 0.03117 Eigenvalues --- 0.03228 0.03869 0.04648 0.06794 0.07823 Eigenvalues --- 0.08701 0.09085 0.10205 0.10883 0.10955 Eigenvalues --- 0.11023 0.11931 0.13585 0.13890 0.15005 Eigenvalues --- 0.15663 0.16133 0.16252 0.18483 0.22625 Eigenvalues --- 0.25213 0.25499 0.25828 0.26190 0.26432 Eigenvalues --- 0.26670 0.27312 0.27908 0.28156 0.35960 Eigenvalues --- 0.39867 0.45467 0.46543 0.50678 0.51401 Eigenvalues --- 0.52077 0.53279 0.54075 0.67842 0.74814 Eigenvalues --- 4.77519 Eigenvectors required to have negative eigenvalues: D32 D34 D6 D14 D17 1 0.36164 0.32198 -0.23152 -0.21094 0.20745 D20 D22 D28 D12 D40 1 0.20176 0.20014 -0.19822 -0.19720 0.18288 RFO step: Lambda0=1.282730982D-03 Lambda=-1.67623752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08170961 RMS(Int)= 0.00317083 Iteration 2 RMS(Cart)= 0.00391941 RMS(Int)= 0.00016079 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00016077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72987 0.00109 0.00000 -0.00396 -0.00396 2.72592 R2 2.73231 0.00062 0.00000 0.00116 0.00116 2.73347 R3 3.36617 -0.00104 0.00000 0.01558 0.01558 3.38175 R4 2.64817 -0.00063 0.00000 -0.00035 -0.00035 2.64782 R5 2.63999 -0.00152 0.00000 0.00078 0.00081 2.64081 R6 2.05858 0.00001 0.00000 -0.00019 -0.00019 2.05839 R7 2.05719 -0.00003 0.00000 -0.00008 -0.00008 2.05711 R8 2.63457 0.00045 0.00000 0.00198 0.00195 2.63652 R9 2.64830 -0.00025 0.00000 -0.00047 -0.00044 2.64786 R10 2.05641 0.00000 0.00000 0.00024 0.00024 2.05665 R11 2.63424 0.00094 0.00000 0.00196 0.00196 2.63620 R12 2.05853 0.00003 0.00000 -0.00020 -0.00020 2.05833 R13 2.67615 0.00757 0.00000 -0.00118 -0.00121 2.67494 R14 2.81712 0.00011 0.00000 -0.00585 -0.00585 2.81127 R15 2.81167 0.00544 0.00000 -0.00480 -0.00480 2.80687 R16 2.09045 0.00107 0.00000 -0.00404 -0.00404 2.08641 R17 2.09400 0.00116 0.00000 0.00249 0.00249 2.09648 R18 2.09390 0.00017 0.00000 0.00706 0.00706 2.10095 R19 2.09866 0.00044 0.00000 -0.00441 -0.00441 2.09425 A1 2.08905 -0.00148 0.00000 -0.00169 -0.00169 2.08736 A2 1.91587 -0.00013 0.00000 0.00551 0.00551 1.92137 A3 1.90299 0.00001 0.00000 -0.00214 -0.00214 1.90084 A4 2.10255 -0.00005 0.00000 -0.00107 -0.00117 2.10137 A5 2.08778 -0.00005 0.00000 0.00014 0.00019 2.08797 A6 2.09284 0.00010 0.00000 0.00093 0.00098 2.09382 A7 2.10047 -0.00097 0.00000 -0.00132 -0.00124 2.09923 A8 2.08426 0.00151 0.00000 0.00076 0.00059 2.08485 A9 2.09846 -0.00054 0.00000 0.00055 0.00063 2.09908 A10 2.10075 -0.00137 0.00000 -0.00247 -0.00242 2.09833 A11 2.08140 0.00250 0.00000 0.00230 0.00219 2.08360 A12 2.10103 -0.00113 0.00000 0.00017 0.00022 2.10126 A13 2.10222 0.00031 0.00000 -0.00119 -0.00135 2.10087 A14 2.09277 -0.00007 0.00000 0.00115 0.00110 2.09387 A15 2.08817 -0.00023 0.00000 -0.00013 -0.00018 2.08799 A16 2.09425 -0.00066 0.00000 -0.00015 -0.00035 2.09390 A17 2.17430 -0.00693 0.00000 -0.00459 -0.00451 2.16979 A18 2.01448 0.00760 0.00000 0.00490 0.00498 2.01946 A19 2.10059 -0.00359 0.00000 -0.00265 -0.00282 2.09778 A20 2.17166 -0.00853 0.00000 -0.00249 -0.00241 2.16925 A21 2.01068 0.01213 0.00000 0.00527 0.00535 2.01602 A22 1.95648 -0.00120 0.00000 0.02175 0.02178 1.97825 A23 1.94367 -0.00152 0.00000 0.00224 0.00226 1.94593 A24 1.87268 -0.00255 0.00000 -0.03425 -0.03420 1.83848 A25 1.83477 0.00904 0.00000 -0.00403 -0.00464 1.83013 A26 1.96979 -0.00412 0.00000 0.00312 0.00288 1.97267 A27 1.94250 -0.00054 0.00000 0.01821 0.01746 1.95996 A28 1.96348 -0.00266 0.00000 -0.03137 -0.03119 1.93228 A29 1.94747 -0.00362 0.00000 0.05279 0.05252 1.99998 A30 1.80941 0.00134 0.00000 -0.03607 -0.03554 1.77388 D1 -1.81425 -0.00180 0.00000 -0.11017 -0.11009 -1.92434 D2 0.33191 -0.00142 0.00000 -0.14988 -0.14988 0.18203 D3 2.35793 -0.00272 0.00000 -0.18132 -0.18140 2.17653 D4 2.14924 0.00027 0.00000 -0.11062 -0.11053 2.03871 D5 -1.98779 0.00065 0.00000 -0.15033 -0.15033 -2.13811 D6 0.03823 -0.00065 0.00000 -0.18176 -0.18185 -0.14361 D7 3.13178 0.00056 0.00000 -0.01071 -0.01069 3.12109 D8 -0.00783 0.00029 0.00000 -0.00460 -0.00458 -0.01241 D9 -0.00265 0.00025 0.00000 -0.00986 -0.00985 -0.01250 D10 3.14092 -0.00002 0.00000 -0.00375 -0.00374 3.13718 D11 -0.02794 0.00012 0.00000 -0.02727 -0.02726 -0.05520 D12 3.10601 0.00024 0.00000 -0.05217 -0.05216 3.05384 D13 3.10647 0.00044 0.00000 -0.02813 -0.02811 3.07836 D14 -0.04276 0.00056 0.00000 -0.05302 -0.05302 -0.09578 D15 0.04196 -0.00030 0.00000 0.03681 0.03683 0.07879 D16 -3.11899 0.00066 0.00000 0.04722 0.04721 -3.07177 D17 -3.09765 -0.00057 0.00000 0.04291 0.04294 -3.05471 D18 0.02458 0.00039 0.00000 0.05332 0.05332 0.07791 D19 -3.11259 -0.00021 0.00000 0.02507 0.02508 -3.08752 D20 0.03662 -0.00033 0.00000 0.04989 0.04989 0.08652 D21 0.02878 -0.00056 0.00000 0.02630 0.02630 0.05508 D22 -3.10519 -0.00068 0.00000 0.05112 0.05112 -3.05408 D23 0.00557 0.00054 0.00000 0.00605 0.00604 0.01162 D24 -3.11047 -0.00023 0.00000 -0.00068 -0.00066 -3.11113 D25 -3.13624 0.00019 0.00000 0.00728 0.00727 -3.12897 D26 0.03090 -0.00057 0.00000 0.00055 0.00056 0.03146 D27 -0.04118 -0.00006 0.00000 -0.03778 -0.03776 -0.07894 D28 3.07712 0.00037 0.00000 -0.03175 -0.03172 3.04540 D29 3.11806 -0.00079 0.00000 -0.04718 -0.04718 3.07087 D30 -0.04683 -0.00036 0.00000 -0.04114 -0.04114 -0.08797 D31 -0.85837 0.00146 0.00000 -0.01438 -0.01436 -0.87274 D32 1.23993 -0.00370 0.00000 -0.04169 -0.04171 1.19823 D33 2.26466 0.00231 0.00000 -0.00444 -0.00443 2.26023 D34 -1.92022 -0.00285 0.00000 -0.03175 -0.03177 -1.95199 D35 3.02895 -0.00203 0.00000 0.09597 0.09582 3.12477 D36 0.87874 -0.00144 0.00000 0.11347 0.11316 0.99190 D37 -1.14649 0.00095 0.00000 0.14449 0.14496 -1.00154 D38 -0.08828 -0.00256 0.00000 0.08965 0.08950 0.00122 D39 -2.23849 -0.00197 0.00000 0.10715 0.10684 -2.13165 D40 2.01947 0.00041 0.00000 0.13817 0.13864 2.15810 Item Value Threshold Converged? Maximum Force 0.012128 0.000450 NO RMS Force 0.002696 0.000300 NO Maximum Displacement 0.277204 0.001800 NO RMS Displacement 0.081980 0.001200 NO Predicted change in Energy=-3.271162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.782391 -0.050544 0.043730 2 8 0 2.428811 -0.120323 1.331385 3 8 0 2.585886 -0.031410 -1.158917 4 6 0 -3.139370 -0.660186 0.068356 5 6 0 -1.941262 -1.386471 0.086028 6 6 0 -1.901757 1.426110 -0.040774 7 6 0 -3.119914 0.733832 -0.027635 8 1 0 -4.089919 -1.187578 0.137514 9 1 0 -1.958137 -2.470847 0.180070 10 1 0 -1.890137 2.514114 -0.064826 11 1 0 -4.054068 1.285737 -0.123346 12 6 0 -0.726035 -0.707570 -0.008116 13 6 0 -0.706058 0.707717 -0.023956 14 6 0 0.602452 -1.372589 -0.085661 15 6 0 0.642966 1.328745 0.001974 16 1 0 0.755437 -2.136894 0.696276 17 1 0 0.733592 -1.907643 -1.048632 18 1 0 0.747405 2.005736 0.877657 19 1 0 0.849116 2.019094 -0.840102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442492 0.000000 3 O 1.446489 2.496835 0.000000 4 C 4.959436 5.735097 5.888983 0.000000 5 C 3.956272 4.717159 4.886835 1.401165 0.000000 6 C 3.969962 4.798760 4.849078 2.428214 2.815715 7 C 4.965172 5.776233 5.866988 1.397454 2.428543 8 H 5.982113 6.712541 6.898104 1.089251 2.158457 9 H 4.457354 5.108405 5.328404 2.164783 1.088577 10 H 4.480705 5.248140 5.264172 3.413869 3.903836 11 H 5.989809 6.791242 6.848086 2.158712 3.412987 12 C 2.593564 3.477381 3.570764 2.415011 1.395187 13 C 2.602291 3.514257 3.559683 2.792971 2.433814 14 C 1.776739 2.629026 2.623862 3.812147 2.549540 15 C 1.789545 2.656384 2.640574 4.273911 3.749359 16 H 2.415224 2.696313 3.350425 4.212419 2.864913 17 H 2.396258 3.425312 2.638827 4.219437 2.951936 18 H 2.448452 2.748294 3.417252 4.782167 4.400304 19 H 2.436301 3.433351 2.706027 4.889975 4.499089 6 7 8 9 10 6 C 0.000000 7 C 1.401188 0.000000 8 H 3.413386 2.158703 0.000000 9 H 3.903617 3.415089 2.488591 0.000000 10 H 1.088332 2.164056 4.310743 4.991436 0.000000 11 H 2.158463 1.089222 2.487291 4.312413 2.488962 12 C 2.436387 2.794401 3.401078 2.159313 3.426018 13 C 1.395016 2.414000 3.881847 3.422367 2.160274 14 C 3.755768 4.277427 4.701317 2.798821 4.617346 15 C 2.546944 3.809732 5.361944 4.608075 2.797529 16 H 4.505433 4.876829 4.968993 2.782351 5.404647 17 H 4.367466 4.782190 5.019134 3.012028 5.234861 18 H 2.863135 4.170545 5.843352 5.276967 2.846638 19 H 2.925382 4.250317 5.969300 5.392679 2.889567 11 12 13 14 15 11 H 0.000000 12 C 3.881025 0.000000 13 C 3.398994 1.415517 0.000000 14 C 5.362023 1.487662 2.458389 0.000000 15 C 4.698902 2.453741 1.485332 2.703058 0.000000 16 H 5.959658 2.175752 3.278188 1.104080 3.536291 17 H 5.828853 2.157165 3.156369 1.109412 3.403850 18 H 4.957272 3.212110 2.147164 3.515973 1.111775 19 H 5.009268 3.256992 2.191887 3.483322 1.108229 16 17 18 19 16 H 0.000000 17 H 1.760039 0.000000 18 H 4.146606 4.361802 0.000000 19 H 4.431869 3.933967 1.720819 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 16 0 1.805556 -0.002827 -0.018170 2 8 0 2.457675 0.098311 -1.300861 3 8 0 2.604368 -0.080387 1.185247 4 6 0 -3.102509 0.708952 -0.034842 5 6 0 -1.889660 1.410480 -0.023960 6 6 0 -1.908460 -1.405024 0.004875 7 6 0 -3.112064 -0.687665 0.012573 8 1 0 -4.041765 1.257974 -0.088151 9 1 0 -1.883900 2.497588 -0.080208 10 1 0 -1.919307 -2.493214 -0.008964 11 1 0 -4.057696 -1.223129 0.086471 12 6 0 -0.688985 0.703731 0.049757 13 6 0 -0.698183 -0.711361 0.016330 14 6 0 0.652628 1.338036 0.154016 15 6 0 0.637859 -1.358875 -0.027577 16 1 0 0.823980 2.125746 -0.600400 17 1 0 0.791454 1.836450 1.135395 18 1 0 0.731344 -2.007016 -0.926031 19 1 0 0.826882 -2.082209 0.790489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5231567 0.6786556 0.6024806 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 341.1755834013 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005244 0.005476 0.000764 Ang= -0.87 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) = -0.100279811425 A.U. after 16 cycles NFock= 15 Conv=0.59D-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 16 -0.003314736 0.003843886 -0.003005529 2 8 0.002020778 0.001583648 0.001885642 3 8 0.001541578 0.000969795 0.000615784 4 6 0.000138804 0.000535100 0.000681588 5 6 0.000234983 -0.000106290 -0.000209231 6 6 -0.000031481 -0.000246889 -0.000389679 7 6 0.000121201 -0.000730983 -0.002064531 8 1 -0.000024613 -0.000048748 -0.000788953 9 1 -0.000099072 -0.000053677 -0.001370913 10 1 0.000057066 -0.000063607 -0.000384376 11 1 -0.000158322 0.000213290 0.002561365 12 6 -0.003298512 -0.003594243 0.001629552 13 6 -0.001903908 0.002771224 -0.001955126 14 6 0.002809072 0.002773955 -0.000363974 15 6 0.006975907 0.000854986 0.003614159 16 1 -0.001665062 -0.002075772 0.001030579 17 1 -0.001888974 -0.002901836 -0.000307009 18 1 0.000903888 -0.001480974 0.000963318 19 1 -0.002418600 -0.002242866 -0.002142666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975907 RMS 0.001979015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012849473 RMS 0.003006753 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01906 0.00221 0.00729 0.01220 0.01265 Eigenvalues --- 0.01391 0.01955 0.02256 0.02768 0.03015 Eigenvalues --- 0.03252 0.03277 0.04323 0.06848 0.07844 Eigenvalues --- 0.08360 0.09039 0.10284 0.10881 0.10953 Eigenvalues --- 0.11018 0.11637 0.13598 0.13816 0.14994 Eigenvalues --- 0.15656 0.16131 0.16271 0.18534 0.22621 Eigenvalues --- 0.25212 0.25365 0.25827 0.26182 0.26432 Eigenvalues --- 0.26656 0.27299 0.27910 0.28155 0.35948 Eigenvalues --- 0.39849 0.45466 0.46559 0.50694 0.51371 Eigenvalues --- 0.52064 0.53258 0.54068 0.67837 0.74784 Eigenvalues --- 4.81323 Eigenvectors required to have negative eigenvalues: D32 D34 A24 D33 D1 1 0.44667 0.33780 0.32357 -0.29965 0.28164 D31 D35 A22 A23 A29 1 -0.19078 -0.17942 0.16046 0.15744 0.15293 RFO step: Lambda0=2.862623019D-03 Lambda=-2.17278313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09074574 RMS(Int)= 0.00407455 Iteration 2 RMS(Cart)= 0.00543329 RMS(Int)= 0.00106618 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00106616 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00106616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72592 0.00251 0.00000 -0.00183 -0.00183 2.72408 R2 2.73347 0.00036 0.00000 -0.01070 -0.01070 2.72277 R3 3.38175 -0.00478 0.00000 0.03033 0.03033 3.41208 R4 2.64782 -0.00090 0.00000 -0.00606 -0.00615 2.64167 R5 2.64081 -0.00164 0.00000 0.00785 0.00773 2.64854 R6 2.05839 -0.00001 0.00000 -0.00040 -0.00040 2.05799 R7 2.05711 -0.00006 0.00000 0.00136 0.00136 2.05847 R8 2.63652 0.00011 0.00000 0.00901 0.00903 2.64556 R9 2.64786 -0.00032 0.00000 -0.00599 -0.00602 2.64184 R10 2.05665 -0.00005 0.00000 0.00065 0.00065 2.05730 R11 2.63620 0.00063 0.00000 0.00625 0.00634 2.64254 R12 2.05833 0.00002 0.00000 -0.00092 -0.00092 2.05741 R13 2.67494 0.00717 0.00000 -0.01285 -0.01273 2.66221 R14 2.81127 0.00030 0.00000 -0.00728 -0.00728 2.80399 R15 2.80687 0.00669 0.00000 -0.00128 -0.00128 2.80559 R16 2.08641 0.00194 0.00000 -0.01321 -0.01321 2.07320 R17 2.09648 0.00144 0.00000 -0.01756 -0.01756 2.07892 R18 2.10095 -0.00006 0.00000 0.00431 0.00431 2.10526 R19 2.09425 -0.00022 0.00000 -0.01695 -0.01695 2.07730 A1 2.08736 -0.00060 0.00000 0.03370 0.03335 2.12071 A2 1.92137 -0.00255 0.00000 -0.01280 -0.01303 1.90835 A3 1.90084 0.00002 0.00000 0.02291 0.02269 1.92353 A4 2.10137 -0.00006 0.00000 -0.00069 -0.00102 2.10036 A5 2.08797 0.00003 0.00000 0.00386 0.00400 2.09197 A6 2.09382 0.00003 0.00000 -0.00309 -0.00296 2.09086 A7 2.09923 -0.00072 0.00000 0.00465 0.00473 2.10396 A8 2.08485 0.00132 0.00000 0.00684 0.00666 2.09151 A9 2.09908 -0.00060 0.00000 -0.01145 -0.01137 2.08771 A10 2.09833 -0.00113 0.00000 0.00192 0.00188 2.10021 A11 2.08360 0.00237 0.00000 0.00156 0.00148 2.08507 A12 2.10126 -0.00124 0.00000 -0.00347 -0.00351 2.09774 A13 2.10087 0.00040 0.00000 -0.00259 -0.00305 2.09782 A14 2.09387 -0.00020 0.00000 -0.00152 -0.00163 2.09224 A15 2.08799 -0.00018 0.00000 0.00522 0.00512 2.09310 A16 2.09390 -0.00033 0.00000 -0.00654 -0.00709 2.08681 A17 2.16979 -0.00600 0.00000 -0.01218 -0.01276 2.15703 A18 2.01946 0.00634 0.00000 0.01825 0.01761 2.03707 A19 2.09778 -0.00362 0.00000 0.00705 0.00654 2.10431 A20 2.16925 -0.00880 0.00000 -0.01123 -0.01187 2.15738 A21 2.01602 0.01241 0.00000 0.00316 0.00249 2.01851 A22 1.97825 -0.00328 0.00000 0.02582 0.02218 2.00043 A23 1.94593 -0.00218 0.00000 0.04165 0.03797 1.98390 A24 1.83848 -0.00027 0.00000 0.11751 0.11198 1.95046 A25 1.83013 0.01285 0.00000 -0.03180 -0.03327 1.79685 A26 1.97267 -0.00500 0.00000 -0.07291 -0.07427 1.89840 A27 1.95996 -0.00319 0.00000 0.04358 0.04419 2.00414 A28 1.93228 -0.00245 0.00000 -0.01208 -0.01528 1.91700 A29 1.99998 -0.00672 0.00000 0.00621 0.00641 2.00639 A30 1.77388 0.00331 0.00000 0.06518 0.06611 1.83999 D1 -1.92434 -0.00272 0.00000 0.11276 0.11150 -1.81284 D2 0.18203 -0.00015 0.00000 0.03639 0.03812 0.22015 D3 2.17653 -0.00125 0.00000 0.10024 0.10002 2.27654 D4 2.03871 0.00013 0.00000 0.05930 0.05788 2.09658 D5 -2.13811 0.00270 0.00000 -0.01706 -0.01550 -2.15362 D6 -0.14361 0.00160 0.00000 0.04678 0.04640 -0.09722 D7 3.12109 0.00045 0.00000 -0.00504 -0.00482 3.11627 D8 -0.01241 0.00025 0.00000 -0.00973 -0.00958 -0.02200 D9 -0.01250 0.00033 0.00000 -0.01577 -0.01572 -0.02822 D10 3.13718 0.00013 0.00000 -0.02047 -0.02048 3.11670 D11 -0.05520 0.00051 0.00000 0.05143 0.05142 -0.00378 D12 3.05384 0.00111 0.00000 0.09081 0.09062 -3.13872 D13 3.07836 0.00064 0.00000 0.06223 0.06234 3.14070 D14 -0.09578 0.00123 0.00000 0.10161 0.10155 0.00577 D15 0.07879 -0.00082 0.00000 -0.04481 -0.04494 0.03385 D16 -3.07177 -0.00043 0.00000 -0.11121 -0.11077 3.10064 D17 -3.05471 -0.00103 0.00000 -0.04958 -0.04973 -3.10444 D18 0.07791 -0.00064 0.00000 -0.11598 -0.11556 -0.03765 D19 -3.08752 -0.00034 0.00000 -0.01755 -0.01767 -3.10518 D20 0.08652 -0.00093 0.00000 -0.05668 -0.05677 0.02975 D21 0.05508 -0.00075 0.00000 -0.03760 -0.03779 0.01729 D22 -3.05408 -0.00134 0.00000 -0.07672 -0.07689 -3.13097 D23 0.01162 0.00014 0.00000 -0.01671 -0.01679 -0.00517 D24 -3.11113 0.00009 0.00000 0.05102 0.05093 -3.06020 D25 -3.12897 -0.00027 0.00000 -0.03679 -0.03689 3.11732 D26 0.03146 -0.00032 0.00000 0.03093 0.03083 0.06229 D27 -0.07894 0.00074 0.00000 0.05846 0.05853 -0.02042 D28 3.04540 0.00058 0.00000 -0.00369 -0.00418 3.04122 D29 3.07087 0.00044 0.00000 0.11947 0.12005 -3.09226 D30 -0.08797 0.00028 0.00000 0.05731 0.05734 -0.03063 D31 -0.87274 0.00112 0.00000 -0.05320 -0.05497 -0.92770 D32 1.19823 -0.00301 0.00000 0.14509 0.14711 1.34534 D33 2.26023 0.00147 0.00000 -0.11715 -0.11917 2.14106 D34 -1.95199 -0.00266 0.00000 0.08114 0.08290 -1.86909 D35 3.12477 -0.00039 0.00000 -0.14213 -0.14167 2.98310 D36 0.99190 -0.00091 0.00000 -0.02823 -0.02848 0.96341 D37 -1.00154 0.00072 0.00000 -0.10627 -0.10621 -1.10774 D38 0.00122 -0.00029 0.00000 -0.07732 -0.07704 -0.07582 D39 -2.13165 -0.00082 0.00000 0.03658 0.03614 -2.09551 D40 2.15810 0.00082 0.00000 -0.04146 -0.04158 2.11652 Item Value Threshold Converged? Maximum Force 0.012849 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.400300 0.001800 NO RMS Displacement 0.091496 0.001200 NO Predicted change in Energy= 4.700672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747912 -0.070354 0.073996 2 8 0 2.236597 -0.132753 1.428720 3 8 0 2.642872 -0.137495 -1.053177 4 6 0 -3.132084 -0.660688 0.080158 5 6 0 -1.935147 -1.380970 0.028279 6 6 0 -1.903553 1.428928 -0.037932 7 6 0 -3.117389 0.740340 0.044923 8 1 0 -4.081325 -1.190468 0.145580 9 1 0 -1.941118 -2.469064 0.079129 10 1 0 -1.887375 2.517464 -0.031302 11 1 0 -4.053938 1.293797 0.088484 12 6 0 -0.717104 -0.700360 -0.085967 13 6 0 -0.707153 0.708237 -0.106282 14 6 0 0.603394 -1.377001 -0.097559 15 6 0 0.635537 1.341700 -0.095985 16 1 0 0.778182 -2.052517 0.749044 17 1 0 0.845954 -1.855678 -1.057921 18 1 0 0.740359 1.990908 0.803274 19 1 0 0.846776 1.995006 -0.954438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441521 0.000000 3 O 1.440826 2.514935 0.000000 4 C 4.915577 5.560582 5.908324 0.000000 5 C 3.909569 4.574137 4.865597 1.397912 0.000000 6 C 3.948870 4.661627 4.914711 2.426876 2.810855 7 C 4.932466 5.598424 5.929336 1.401547 2.428565 8 H 5.936311 6.533096 6.910904 1.089039 2.157807 9 H 4.400315 4.973233 5.266051 2.165323 1.089298 10 H 4.463542 5.114926 5.349410 3.415022 3.899182 11 H 5.960083 6.588028 6.942568 2.160994 3.412811 12 C 2.549274 3.367611 3.541433 2.421012 1.399968 13 C 2.581870 3.424787 3.582533 2.790878 2.427109 14 C 1.745474 2.558326 2.570807 3.807688 2.541661 15 C 1.805594 2.657467 2.670886 4.270310 3.746570 16 H 2.307604 2.504881 3.223721 4.204139 2.886630 17 H 2.298292 3.329525 2.486179 4.306740 3.023194 18 H 2.407449 2.672050 3.405300 4.748649 4.373615 19 H 2.476981 3.484022 2.789852 4.894326 4.483530 6 7 8 9 10 6 C 0.000000 7 C 1.398004 0.000000 8 H 3.411393 2.160399 0.000000 9 H 3.899930 3.418340 2.493934 0.000000 10 H 1.088677 2.162618 4.312014 4.988040 0.000000 11 H 2.158332 1.088732 2.485072 4.315462 2.491125 12 C 2.437999 2.802520 3.407610 2.157262 3.424459 13 C 1.398371 2.415187 3.879890 3.413544 2.161447 14 C 3.763187 4.283416 4.694732 2.774592 4.623330 15 C 2.541251 3.803412 5.359012 4.603448 2.784186 16 H 4.464471 4.844720 4.972133 2.831412 5.347791 17 H 4.403272 4.864531 5.115564 3.071953 5.258271 18 H 2.830851 4.125680 5.813979 5.254146 2.806914 19 H 2.953767 4.276390 5.970215 5.363631 2.932700 11 12 13 14 15 11 H 0.000000 12 C 3.891216 0.000000 13 C 3.403202 1.408779 0.000000 14 C 5.372012 1.483810 2.462890 0.000000 15 C 4.693346 2.449438 1.484654 2.718891 0.000000 16 H 5.914689 2.182075 3.249549 1.097092 3.500733 17 H 5.936529 2.173155 3.145062 1.100119 3.345567 18 H 4.897160 3.187141 2.137248 3.488992 1.114058 19 H 5.059287 3.234960 2.188571 3.487679 1.099260 16 17 18 19 16 H 0.000000 17 H 1.818917 0.000000 18 H 4.043966 4.274508 0.000000 19 H 4.391925 3.852074 1.760935 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 16 0 1.787080 -0.017960 -0.037595 2 8 0 2.284924 0.056052 -1.388394 3 8 0 2.677714 -0.005269 1.094921 4 6 0 -3.069744 0.739591 -0.054085 5 6 0 -1.849150 1.417101 0.018628 6 6 0 -1.914118 -1.392995 0.025489 7 6 0 -3.103206 -0.661545 -0.048448 8 1 0 -3.999926 1.302910 -0.112718 9 1 0 -1.817596 2.505585 -0.009205 10 1 0 -1.935176 -2.481066 -0.004106 11 1 0 -4.057903 -1.181481 -0.108095 12 6 0 -0.655753 0.692819 0.124136 13 6 0 -0.694136 -0.715404 0.114676 14 6 0 0.687051 1.323326 0.156226 15 6 0 0.626119 -1.394242 0.097252 16 1 0 0.889430 2.010068 -0.675061 17 1 0 0.940665 1.773123 1.127629 18 1 0 0.713512 -2.027643 -0.815047 19 1 0 0.810232 -2.072297 0.942662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5134872 0.6906620 0.6130315 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2946780243 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.009645 -0.006879 0.003527 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941443190925E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9973 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 16 0.003999963 0.018799831 -0.001966417 2 8 0.007606511 0.006118380 0.003946090 3 8 0.007273350 0.005115830 -0.001805384 4 6 -0.000019915 0.002309327 -0.001006181 5 6 0.001663584 -0.000857143 -0.002111086 6 6 0.000162688 -0.000443491 -0.000441486 7 6 0.000117732 -0.002710273 -0.000542140 8 1 0.000047583 -0.000111512 0.000580767 9 1 -0.000516978 0.000082571 -0.000474531 10 1 0.000084698 -0.000154728 -0.000782176 11 1 -0.000090667 0.000115651 0.000150718 12 6 -0.013231122 -0.010905349 0.003913697 13 6 -0.003476257 0.007581817 -0.000120412 14 6 0.000504666 0.008783088 -0.003230877 15 6 0.011051378 -0.008224822 0.011041155 16 1 -0.007357216 -0.013446765 0.000626054 17 1 -0.007256685 -0.013951312 -0.003247388 18 1 -0.000163496 0.003141279 -0.002500608 19 1 -0.000399819 -0.001242379 -0.002029795 ------------------------------------------------------------------- Cartesian Forces: Max 0.018799831 RMS 0.005749106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089745791 RMS 0.019565379 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 4 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06893 0.00216 0.00825 0.01238 0.01379 Eigenvalues --- 0.01803 0.02110 0.02761 0.03013 0.03125 Eigenvalues --- 0.03231 0.03954 0.04856 0.06844 0.07934 Eigenvalues --- 0.08932 0.09299 0.10229 0.10883 0.10954 Eigenvalues --- 0.11023 0.12140 0.13778 0.14096 0.14966 Eigenvalues --- 0.15658 0.16127 0.16272 0.18596 0.22632 Eigenvalues --- 0.25227 0.25441 0.25833 0.26181 0.26432 Eigenvalues --- 0.26650 0.27314 0.27918 0.28156 0.35950 Eigenvalues --- 0.39860 0.45464 0.46576 0.50769 0.51361 Eigenvalues --- 0.52077 0.53275 0.54073 0.67830 0.74761 Eigenvalues --- 5.04689 Eigenvectors required to have negative eigenvalues: D31 D32 D33 D34 D35 1 0.46034 0.40166 0.31938 0.26070 -0.25301 D28 D24 A26 D4 D26 1 -0.22761 0.20277 -0.16198 0.14533 0.13545 RFO step: Lambda0=1.655448788D-03 Lambda=-1.48518570D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06368934 RMS(Int)= 0.00284098 Iteration 2 RMS(Cart)= 0.00308537 RMS(Int)= 0.00131612 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00131611 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00131611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72408 0.00602 0.00000 0.00961 0.00961 2.73369 R2 2.72277 0.00569 0.00000 0.01009 0.01009 2.73285 R3 3.41208 -0.01184 0.00000 -0.04674 -0.04674 3.36534 R4 2.64167 -0.00628 0.00000 0.00729 0.00725 2.64892 R5 2.64854 -0.01137 0.00000 -0.01009 -0.01015 2.63839 R6 2.05799 0.00005 0.00000 0.00069 0.00069 2.05868 R7 2.05847 -0.00010 0.00000 -0.00139 -0.00139 2.05708 R8 2.64556 0.00205 0.00000 -0.01179 -0.01177 2.63378 R9 2.64184 -0.00286 0.00000 0.00730 0.00728 2.64913 R10 2.05730 -0.00016 0.00000 -0.00041 -0.00041 2.05689 R11 2.64254 0.00541 0.00000 -0.00901 -0.00897 2.63357 R12 2.05741 0.00014 0.00000 0.00121 0.00121 2.05862 R13 2.66221 0.03959 0.00000 0.01938 0.01944 2.68164 R14 2.80399 -0.00402 0.00000 0.01331 0.01331 2.81730 R15 2.80559 0.03672 0.00000 0.01229 0.01229 2.81789 R16 2.07320 0.00759 0.00000 0.02129 0.02129 2.09450 R17 2.07892 0.00731 0.00000 0.01904 0.01904 2.09797 R18 2.10526 -0.00020 0.00000 -0.00721 -0.00721 2.09805 R19 2.07730 0.00077 0.00000 0.01652 0.01652 2.09382 A1 2.12071 -0.00145 0.00000 -0.03961 -0.04039 2.08033 A2 1.90835 -0.00590 0.00000 -0.00240 -0.00286 1.90549 A3 1.92353 -0.00573 0.00000 -0.01353 -0.01399 1.90954 A4 2.10036 -0.00180 0.00000 0.00207 0.00203 2.10239 A5 2.09197 0.00078 0.00000 -0.00469 -0.00468 2.08729 A6 2.09086 0.00102 0.00000 0.00263 0.00265 2.09351 A7 2.10396 -0.00553 0.00000 -0.00498 -0.00499 2.09897 A8 2.09151 0.01009 0.00000 -0.00676 -0.00674 2.08477 A9 2.08771 -0.00455 0.00000 0.01175 0.01173 2.09945 A10 2.10021 -0.00812 0.00000 -0.00182 -0.00189 2.09832 A11 2.08507 0.01656 0.00000 -0.00074 -0.00069 2.08439 A12 2.09774 -0.00844 0.00000 0.00278 0.00272 2.10046 A13 2.09782 0.00149 0.00000 0.00442 0.00441 2.10223 A14 2.09224 -0.00069 0.00000 0.00132 0.00133 2.09357 A15 2.09310 -0.00080 0.00000 -0.00573 -0.00572 2.08738 A16 2.08681 -0.00270 0.00000 0.00898 0.00890 2.09572 A17 2.15703 -0.04353 0.00000 0.01302 0.01276 2.16980 A18 2.03707 0.04645 0.00000 -0.01962 -0.01991 2.01716 A19 2.10431 -0.02360 0.00000 -0.00759 -0.00761 2.09670 A20 2.15738 -0.06580 0.00000 0.01268 0.01243 2.16981 A21 2.01851 0.08959 0.00000 -0.00261 -0.00286 2.01565 A22 2.00043 -0.01024 0.00000 -0.04360 -0.04776 1.95267 A23 1.98390 -0.00891 0.00000 -0.03697 -0.04118 1.94273 A24 1.95046 -0.00315 0.00000 -0.09316 -0.10113 1.84932 A25 1.79685 0.08975 0.00000 0.03587 0.03433 1.83118 A26 1.89840 -0.02342 0.00000 0.04642 0.04481 1.94320 A27 2.00414 -0.02768 0.00000 -0.03735 -0.03723 1.96692 A28 1.91700 -0.01996 0.00000 0.03103 0.02900 1.94600 A29 2.00639 -0.03153 0.00000 -0.05819 -0.05817 1.94823 A30 1.83999 0.01030 0.00000 -0.00940 -0.00856 1.83143 D1 -1.81284 -0.00772 0.00000 -0.09415 -0.09462 -1.90746 D2 0.22015 0.00392 0.00000 -0.02129 -0.02019 0.19996 D3 2.27654 -0.01685 0.00000 -0.02408 -0.02413 2.25241 D4 2.09658 0.00464 0.00000 -0.02510 -0.02596 2.07063 D5 -2.15362 0.01629 0.00000 0.04776 0.04847 -2.10514 D6 -0.09722 -0.00449 0.00000 0.04497 0.04453 -0.05269 D7 3.11627 0.00248 0.00000 0.01524 0.01531 3.13158 D8 -0.02200 0.00165 0.00000 0.01130 0.01135 -0.01065 D9 -0.02822 0.00123 0.00000 0.02067 0.02069 -0.00752 D10 3.11670 0.00040 0.00000 0.01673 0.01673 3.13343 D11 -0.00378 -0.00051 0.00000 -0.00204 -0.00206 -0.00584 D12 -3.13872 -0.00139 0.00000 -0.00410 -0.00412 3.14034 D13 3.14070 0.00073 0.00000 -0.00746 -0.00745 3.13326 D14 0.00577 -0.00014 0.00000 -0.00952 -0.00951 -0.00375 D15 0.03385 -0.00063 0.00000 -0.01470 -0.01480 0.01905 D16 3.10064 0.00508 0.00000 0.02371 0.02403 3.12467 D17 -3.10444 -0.00145 0.00000 -0.01858 -0.01873 -3.12318 D18 -0.03765 0.00427 0.00000 0.01984 0.02009 -0.01756 D19 -3.10518 -0.00183 0.00000 -0.01674 -0.01672 -3.12191 D20 0.02975 -0.00095 0.00000 -0.01466 -0.01464 0.01511 D21 0.01729 -0.00171 0.00000 -0.00353 -0.00357 0.01372 D22 -3.13097 -0.00084 0.00000 -0.00144 -0.00148 -3.13245 D23 -0.00517 0.00281 0.00000 -0.00010 -0.00005 -0.00523 D24 -3.06020 -0.00431 0.00000 -0.03583 -0.03579 -3.09600 D25 3.11732 0.00293 0.00000 0.01304 0.01307 3.13039 D26 0.06229 -0.00420 0.00000 -0.02269 -0.02267 0.03962 D27 -0.02042 -0.00143 0.00000 0.00912 0.00920 -0.01121 D28 3.04122 -0.00180 0.00000 0.04289 0.04267 3.08388 D29 -3.09226 -0.00310 0.00000 -0.02798 -0.02761 -3.11987 D30 -0.03063 -0.00348 0.00000 0.00578 0.00585 -0.02477 D31 -0.92770 0.00905 0.00000 0.03069 0.02761 -0.90009 D32 1.34534 -0.01405 0.00000 -0.18327 -0.18003 1.16531 D33 2.14106 0.01280 0.00000 0.06918 0.06594 2.20700 D34 -1.86909 -0.01030 0.00000 -0.14478 -0.14170 -2.01079 D35 2.98310 -0.00270 0.00000 0.06343 0.06392 3.04702 D36 0.96341 -0.01317 0.00000 -0.02143 -0.02196 0.94145 D37 -1.10774 0.00906 0.00000 0.00683 0.00707 -1.10067 D38 -0.07582 -0.00478 0.00000 0.02958 0.02994 -0.04588 D39 -2.09551 -0.01525 0.00000 -0.05528 -0.05594 -2.15145 D40 2.11652 0.00698 0.00000 -0.02702 -0.02691 2.08961 Item Value Threshold Converged? Maximum Force 0.089746 0.000450 NO RMS Force 0.019565 0.000300 NO Maximum Displacement 0.296669 0.001800 NO RMS Displacement 0.063247 0.001200 NO Predicted change in Energy=-7.308381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.781753 -0.040280 0.056969 2 8 0 2.393588 -0.056376 1.367721 3 8 0 2.627148 -0.052161 -1.116297 4 6 0 -3.139258 -0.660578 0.045699 5 6 0 -1.942335 -1.389582 0.016938 6 6 0 -1.899793 1.427068 -0.015160 7 6 0 -3.118379 0.735308 0.026298 8 1 0 -4.090654 -1.189768 0.085793 9 1 0 -1.962008 -2.477686 0.041591 10 1 0 -1.887184 2.515449 -0.011668 11 1 0 -4.053561 1.293616 0.047740 12 6 0 -0.727221 -0.709684 -0.044240 13 6 0 -0.705906 0.709189 -0.053589 14 6 0 0.607609 -1.373506 -0.058817 15 6 0 0.649535 1.330666 -0.043306 16 1 0 0.717057 -2.099298 0.771669 17 1 0 0.759556 -1.953570 -0.993146 18 1 0 0.774014 2.021162 0.817131 19 1 0 0.817438 1.959064 -0.940299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446606 0.000000 3 O 1.446163 2.494977 0.000000 4 C 4.959964 5.720593 5.913700 0.000000 5 C 3.961192 4.733104 4.894190 1.401749 0.000000 6 C 3.963848 4.748271 4.888130 2.428630 2.817154 7 C 4.961226 5.727823 5.910728 1.396177 2.428647 8 H 5.983921 6.706214 6.918673 1.089405 2.158690 9 H 4.467318 5.156799 5.318292 2.165137 1.088561 10 H 4.471863 5.180927 5.309616 3.414400 3.905526 11 H 5.985837 6.717928 6.913608 2.157505 3.414349 12 C 2.598710 3.487104 3.582379 2.414212 1.393738 13 C 2.600457 3.494721 3.580259 2.794158 2.436919 14 C 1.780312 2.638098 2.634911 3.815521 2.551119 15 C 1.780861 2.637537 2.640922 4.281113 3.757814 16 H 2.425680 2.709162 3.376927 4.179488 2.854064 17 H 2.410043 3.441380 2.668038 4.236954 2.939144 18 H 2.417215 2.691158 3.386874 4.806302 4.433062 19 H 2.433480 3.445751 2.711282 4.846664 4.443656 6 7 8 9 10 6 C 0.000000 7 C 1.401857 0.000000 8 H 3.414365 2.157493 0.000000 9 H 3.905662 3.414785 2.488337 0.000000 10 H 1.088460 2.164760 4.312008 4.993980 0.000000 11 H 2.158815 1.089373 2.483952 4.312465 2.487889 12 C 2.437514 2.794747 3.400010 2.158216 3.427544 13 C 1.393625 2.413936 3.883553 3.426810 2.158645 14 C 3.759279 4.282210 4.704077 2.798611 4.620626 15 C 2.551305 3.815294 5.370162 4.618540 2.799939 16 H 4.461195 4.827125 4.940826 2.802424 5.356452 17 H 4.411044 4.827806 5.027131 2.958427 5.285894 18 H 2.862674 4.174872 5.874514 5.322304 2.830761 19 H 2.919288 4.233502 5.920926 5.326742 2.913228 11 12 13 14 15 11 H 0.000000 12 C 3.884096 0.000000 13 C 3.399796 1.419064 0.000000 14 C 5.371349 1.490853 2.462309 0.000000 15 C 4.704123 2.461399 1.491161 2.704541 0.000000 16 H 5.898706 2.163949 3.254762 1.108360 3.526102 17 H 5.898624 2.158283 3.181295 1.110195 3.420600 18 H 4.942344 3.233139 2.160923 3.509807 1.110240 19 H 5.014545 3.211091 2.160791 3.453557 1.108003 16 17 18 19 16 H 0.000000 17 H 1.771332 0.000000 18 H 4.121104 4.367586 0.000000 19 H 4.405815 3.913419 1.759063 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 16 0 1.803816 -0.000794 -0.023149 2 8 0 2.424013 0.014037 -1.329979 3 8 0 2.641944 -0.010643 1.155339 4 6 0 -3.106357 0.700074 -0.037875 5 6 0 -1.897867 1.409132 0.003189 6 6 0 -1.901629 -1.407989 0.016400 7 6 0 -3.108448 -0.696065 -0.027835 8 1 0 -4.048696 1.245059 -0.080211 9 1 0 -1.899575 2.497553 -0.014187 10 1 0 -1.906814 -2.496383 0.005587 11 1 0 -4.052490 -1.238798 -0.058813 12 6 0 -0.694450 0.708993 0.067203 13 6 0 -0.696418 -0.710070 0.067037 14 6 0 0.650949 1.350711 0.094487 15 6 0 0.648709 -1.353619 0.060852 16 1 0 0.777450 2.080155 -0.730359 17 1 0 0.806527 1.921935 1.033653 18 1 0 0.767246 -2.040288 -0.803479 19 1 0 0.800695 -1.990680 0.954566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5222269 0.6780567 0.6020552 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 341.0957463893 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.005777 0.005066 -0.004762 Ang= 1.04 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) = -0.101262022351 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 16 0.000619591 0.000268995 0.000411521 2 8 0.000489223 0.000249390 -0.000655550 3 8 0.000408773 0.000241162 -0.000092422 4 6 -0.000198046 0.000230932 -0.000211476 5 6 0.000388396 -0.000164282 -0.001285312 6 6 0.000234847 0.000038409 -0.000666760 7 6 -0.000119520 -0.000229061 -0.000213512 8 1 0.000014858 -0.000058866 0.000085009 9 1 -0.000120808 0.000001296 -0.000144958 10 1 -0.000053329 0.000016886 -0.000251324 11 1 0.000013997 0.000067914 0.000130137 12 6 -0.000806983 -0.000516109 0.001811406 13 6 -0.000156245 0.000282944 0.002480562 14 6 0.000421231 0.003344381 -0.001293083 15 6 -0.000036578 -0.002085397 0.000482682 16 1 -0.000248935 -0.000958297 -0.000880450 17 1 -0.000751377 -0.002176391 0.001037619 18 1 -0.000551185 0.001023597 -0.000697935 19 1 0.000452091 0.000422496 -0.000046152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344381 RMS 0.000865894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391583 RMS 0.000874817 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03466 -0.00265 0.00307 0.01182 0.01299 Eigenvalues --- 0.01759 0.02025 0.02768 0.02970 0.03037 Eigenvalues --- 0.03291 0.03805 0.05302 0.06870 0.07951 Eigenvalues --- 0.08941 0.09478 0.10201 0.10883 0.10954 Eigenvalues --- 0.11023 0.12027 0.13762 0.14079 0.14988 Eigenvalues --- 0.15660 0.16134 0.16271 0.18628 0.22622 Eigenvalues --- 0.25229 0.25595 0.25842 0.26205 0.26432 Eigenvalues --- 0.26657 0.27369 0.27948 0.28157 0.35961 Eigenvalues --- 0.39831 0.45462 0.46564 0.50742 0.51391 Eigenvalues --- 0.52082 0.53278 0.54077 0.67848 0.74865 Eigenvalues --- 5.09492 Eigenvectors required to have negative eigenvalues: D32 D34 D4 D1 D36 1 0.34677 0.31586 0.28873 0.25841 0.25784 A26 D31 D33 D38 D37 1 -0.24767 0.24750 0.21659 -0.19383 0.18161 RFO step: Lambda0=6.474187061D-05 Lambda=-3.06479589D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08079368 RMS(Int)= 0.01041189 Iteration 2 RMS(Cart)= 0.01722804 RMS(Int)= 0.00212676 Iteration 3 RMS(Cart)= 0.00024738 RMS(Int)= 0.00212366 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00212366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73369 -0.00039 0.00000 -0.00215 -0.00215 2.73154 R2 2.73285 0.00031 0.00000 -0.00990 -0.00990 2.72295 R3 3.36534 0.00036 0.00000 0.00614 0.00614 3.37148 R4 2.64892 -0.00005 0.00000 -0.00361 -0.00482 2.64410 R5 2.63839 -0.00040 0.00000 0.00264 0.00123 2.63962 R6 2.05868 0.00002 0.00000 -0.00028 -0.00028 2.05840 R7 2.05708 0.00000 0.00000 0.00012 0.00012 2.05720 R8 2.63378 -0.00003 0.00000 0.00602 0.00622 2.64000 R9 2.64913 0.00005 0.00000 -0.00339 -0.00358 2.64555 R10 2.05689 0.00002 0.00000 0.00004 0.00004 2.05694 R11 2.63357 0.00014 0.00000 0.00585 0.00702 2.64059 R12 2.05862 0.00003 0.00000 -0.00044 -0.00044 2.05817 R13 2.68164 0.00071 0.00000 -0.01070 -0.00928 2.67237 R14 2.81730 -0.00060 0.00000 -0.01956 -0.01956 2.79774 R15 2.81789 0.00130 0.00000 -0.00669 -0.00669 2.81120 R16 2.09450 -0.00006 0.00000 -0.00332 -0.00332 2.09117 R17 2.09797 0.00016 0.00000 -0.01838 -0.01838 2.07958 R18 2.09805 0.00003 0.00000 0.00589 0.00589 2.10394 R19 2.09382 0.00035 0.00000 -0.00846 -0.00846 2.08537 A1 2.08033 -0.00049 0.00000 0.01236 0.01219 2.09252 A2 1.90549 0.00032 0.00000 -0.00485 -0.00495 1.90054 A3 1.90954 -0.00039 0.00000 0.01926 0.01915 1.92869 A4 2.10239 -0.00016 0.00000 -0.00179 -0.00311 2.09928 A5 2.08729 0.00002 0.00000 0.00145 0.00195 2.08924 A6 2.09351 0.00014 0.00000 0.00040 0.00091 2.09441 A7 2.09897 -0.00023 0.00000 -0.00034 -0.00054 2.09842 A8 2.08477 0.00023 0.00000 0.00325 0.00365 2.08842 A9 2.09945 0.00001 0.00000 -0.00290 -0.00310 2.09634 A10 2.09832 -0.00033 0.00000 -0.00174 -0.00360 2.09473 A11 2.08439 0.00057 0.00000 0.00293 0.00469 2.08907 A12 2.10046 -0.00024 0.00000 -0.00152 -0.00324 2.09722 A13 2.10223 0.00002 0.00000 -0.00171 -0.00188 2.10034 A14 2.09357 0.00006 0.00000 0.00052 0.00059 2.09416 A15 2.08738 -0.00007 0.00000 0.00117 0.00125 2.08863 A16 2.09572 0.00019 0.00000 -0.00171 0.00042 2.09614 A17 2.16980 -0.00113 0.00000 -0.00567 -0.00827 2.16152 A18 2.01716 0.00096 0.00000 0.00986 0.00732 2.02448 A19 2.09670 -0.00084 0.00000 -0.00047 -0.00654 2.09016 A20 2.16981 -0.00229 0.00000 -0.01421 -0.02565 2.14416 A21 2.01565 0.00316 0.00000 0.02578 0.01308 2.02873 A22 1.95267 -0.00031 0.00000 0.01906 0.01840 1.97107 A23 1.94273 -0.00033 0.00000 0.04477 0.04412 1.98685 A24 1.84932 -0.00160 0.00000 0.00496 0.00382 1.85314 A25 1.83118 0.00439 0.00000 -0.00729 -0.00776 1.82342 A26 1.94320 -0.00032 0.00000 -0.05089 -0.05090 1.89230 A27 1.96692 -0.00165 0.00000 0.04527 0.04545 2.01237 A28 1.94600 -0.00141 0.00000 0.00183 0.00108 1.94709 A29 1.94823 -0.00118 0.00000 -0.00082 -0.00108 1.94715 A30 1.83143 0.00000 0.00000 0.01133 0.01184 1.84327 D1 -1.90746 -0.00061 0.00000 0.06193 0.06176 -1.84570 D2 0.19996 0.00020 0.00000 0.03207 0.03264 0.23259 D3 2.25241 -0.00110 0.00000 0.04188 0.04161 2.29402 D4 2.07063 0.00008 0.00000 0.03430 0.03404 2.10467 D5 -2.10514 0.00090 0.00000 0.00443 0.00492 -2.10022 D6 -0.05269 -0.00041 0.00000 0.01425 0.01389 -0.03879 D7 3.13158 0.00028 0.00000 0.00630 0.00647 3.13805 D8 -0.01065 0.00019 0.00000 0.00674 0.00639 -0.00426 D9 -0.00752 0.00018 0.00000 -0.02030 -0.02012 -0.02764 D10 3.13343 0.00009 0.00000 -0.01987 -0.02020 3.11323 D11 -0.00584 0.00000 0.00000 0.02715 0.02685 0.02101 D12 3.14034 -0.00010 0.00000 0.03339 0.03363 -3.10922 D13 3.13326 0.00011 0.00000 0.05386 0.05352 -3.09641 D14 -0.00375 0.00000 0.00000 0.06009 0.06030 0.05655 D15 0.01905 -0.00017 0.00000 0.00928 0.01002 0.02907 D16 3.12467 0.00054 0.00000 0.09641 0.09707 -3.06144 D17 -3.12318 -0.00026 0.00000 0.00972 0.00994 -3.11324 D18 -0.01756 0.00046 0.00000 0.09685 0.09699 0.07943 D19 -3.12191 -0.00033 0.00000 -0.01277 -0.01175 -3.13365 D20 0.01511 -0.00023 0.00000 -0.01898 -0.01851 -0.00339 D21 0.01372 -0.00021 0.00000 -0.07688 -0.07637 -0.06265 D22 -3.13245 -0.00010 0.00000 -0.08310 -0.08312 3.06761 D23 -0.00523 0.00022 0.00000 0.09263 0.09224 0.08702 D24 -3.09600 -0.00059 0.00000 -0.18401 -0.18099 3.00620 D25 3.13039 0.00035 0.00000 0.02844 0.02753 -3.12527 D26 0.03962 -0.00046 0.00000 -0.24821 -0.24570 -0.20608 D27 -0.01121 -0.00003 0.00000 -0.05952 -0.05952 -0.07073 D28 3.08388 0.00057 0.00000 0.19252 0.19507 -3.00423 D29 -3.11987 -0.00065 0.00000 -0.13901 -0.13965 3.02367 D30 -0.02477 -0.00005 0.00000 0.11303 0.11494 0.09016 D31 -0.90009 0.00029 0.00000 -0.25770 -0.25827 -1.15836 D32 1.16531 -0.00216 0.00000 -0.20902 -0.20873 0.95658 D33 2.20700 0.00097 0.00000 -0.17431 -0.17460 2.03240 D34 -2.01079 -0.00148 0.00000 -0.12563 -0.12506 -2.13585 D35 3.04702 0.00069 0.00000 0.19946 0.19919 -3.03698 D36 0.94145 -0.00086 0.00000 0.26423 0.26394 1.20540 D37 -1.10067 0.00081 0.00000 0.24937 0.24905 -0.85162 D38 -0.04588 0.00000 0.00000 -0.06496 -0.06465 -0.11053 D39 -2.15145 -0.00154 0.00000 -0.00019 0.00011 -2.15134 D40 2.08961 0.00013 0.00000 -0.01505 -0.01478 2.07483 Item Value Threshold Converged? Maximum Force 0.004392 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.327968 0.001800 NO RMS Displacement 0.090772 0.001200 NO Predicted change in Energy=-1.658021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.786656 -0.029034 -0.022383 2 8 0 2.462841 -0.066308 1.254628 3 8 0 2.553692 -0.050241 -1.242004 4 6 0 -3.141080 -0.658495 -0.024211 5 6 0 -1.947496 -1.387824 0.010247 6 6 0 -1.892348 1.421245 0.020455 7 6 0 -3.113939 0.737958 -0.006520 8 1 0 -4.093084 -1.183981 -0.087760 9 1 0 -1.969694 -2.476169 -0.000247 10 1 0 -1.877409 2.509421 0.041631 11 1 0 -4.046529 1.300531 -0.002971 12 6 0 -0.725640 -0.712151 0.057368 13 6 0 -0.698021 0.700910 0.105658 14 6 0 0.591666 -1.385248 -0.002012 15 6 0 0.639720 1.337549 -0.029085 16 1 0 0.793474 -2.016903 0.883905 17 1 0 0.718620 -2.037676 -0.879079 18 1 0 0.869744 1.994170 0.840109 19 1 0 0.690227 1.991277 -0.916702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445467 0.000000 3 O 1.440926 2.498336 0.000000 4 C 4.967777 5.778412 5.855204 0.000000 5 C 3.973822 4.769272 4.859830 1.399197 0.000000 6 C 3.954772 4.764838 4.850397 2.426241 2.809629 7 C 4.960279 5.773892 5.854034 1.396829 2.424834 8 H 5.992456 6.784642 6.840853 1.089260 2.157477 9 H 4.483205 5.198992 5.280919 2.162558 1.088622 10 H 4.457940 5.190715 5.275817 3.411289 3.898001 11 H 5.982823 6.769173 6.850014 2.158257 3.410772 12 C 2.604735 3.466549 3.588943 2.417412 1.397027 13 C 2.592843 3.449610 3.599174 2.798818 2.435795 14 C 1.807687 2.611521 2.677567 3.802901 2.539193 15 C 1.784112 2.634863 2.657145 4.275356 3.758043 16 H 2.399874 2.594040 3.389043 4.260360 2.944815 17 H 2.430899 3.388408 2.729304 4.186911 2.884681 18 H 2.382850 2.637301 3.369049 4.885734 4.479218 19 H 2.466499 3.477139 2.783185 4.743073 4.385788 6 7 8 9 10 6 C 0.000000 7 C 1.399962 0.000000 8 H 3.412060 2.158512 0.000000 9 H 3.898237 3.411737 2.487206 0.000000 10 H 1.088484 2.160881 4.308965 4.986620 0.000000 11 H 2.157687 1.089139 2.486395 4.310071 2.483643 12 C 2.431861 2.794793 3.403434 2.159340 3.421307 13 C 1.397340 2.418805 3.888017 3.423769 2.160039 14 C 3.747964 4.270777 4.689856 2.784004 4.611581 15 C 2.533936 3.801313 5.362928 4.621074 2.777450 16 H 4.447478 4.863126 5.051371 2.937303 5.322655 17 H 4.426111 4.811862 4.950503 2.862107 5.316311 18 H 2.937555 4.261993 5.965841 5.362140 2.906872 19 H 2.805868 4.107422 5.800817 5.279502 2.789199 11 12 13 14 15 11 H 0.000000 12 C 3.883662 0.000000 13 C 3.403505 1.414155 0.000000 14 C 5.359688 1.480501 2.454982 0.000000 15 C 4.686468 2.464336 1.487622 2.723355 0.000000 16 H 5.934437 2.166392 3.196363 1.106601 3.479876 17 H 5.883692 2.172519 3.236732 1.100467 3.481502 18 H 5.036036 3.237609 2.160979 3.493846 1.113355 19 H 4.873283 3.203438 2.153485 3.499613 1.103529 16 17 18 19 16 H 0.000000 17 H 1.764695 0.000000 18 H 4.012038 4.385685 0.000000 19 H 4.395265 4.029228 1.765961 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 16 0 1.808615 -0.010311 0.019561 2 8 0 2.479980 0.015862 -1.260267 3 8 0 2.580953 -0.000441 1.235975 4 6 0 -3.108707 0.695576 0.041509 5 6 0 -1.904099 1.406271 0.001706 6 6 0 -1.892605 -1.403320 -0.007229 7 6 0 -3.103320 -0.701138 0.024452 8 1 0 -4.052167 1.235809 0.108729 9 1 0 -1.909357 2.494835 0.011711 10 1 0 -1.894647 -2.491606 -0.027885 11 1 0 -4.044536 -1.249167 0.025075 12 6 0 -0.693086 0.711689 -0.050125 13 6 0 -0.687605 -0.701653 -0.097774 14 6 0 0.634746 1.364282 0.003426 15 6 0 0.640642 -1.358920 0.031754 16 1 0 0.842648 1.992312 -0.883659 17 1 0 0.775458 2.015073 0.879610 18 1 0 0.856829 -2.019442 -0.838036 19 1 0 0.684686 -2.012936 0.919503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5185881 0.6789755 0.6026215 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 341.1932325604 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001731 0.003635 -0.000429 Ang= 0.46 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) = -0.981329504914E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9972 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 16 -0.009118104 -0.006932010 0.001317765 2 8 0.003702847 0.002734739 -0.000140342 3 8 0.000688377 0.000318679 -0.001775202 4 6 -0.000335024 -0.000071748 -0.000574501 5 6 0.000984248 -0.000561064 0.001442108 6 6 -0.000561472 0.000402686 0.010646218 7 6 -0.000092601 0.000443400 0.000845008 8 1 -0.000145682 -0.000058162 0.001116227 9 1 0.000115258 -0.000048673 -0.000708178 10 1 0.000198022 0.000173583 -0.001733780 11 1 -0.000075481 0.000083167 -0.001642642 12 6 -0.005252619 -0.003820119 0.000037570 13 6 -0.005784327 0.003704835 -0.018680331 14 6 0.015002924 0.011311855 0.001471588 15 6 0.006332283 -0.004066210 0.012193786 16 1 -0.002796598 -0.003655913 0.000348678 17 1 -0.002567792 -0.002852446 -0.001356194 18 1 -0.002148066 0.003220009 -0.001623497 19 1 0.001853805 -0.000326608 -0.001184280 ------------------------------------------------------------------- Cartesian Forces: Max 0.018680331 RMS 0.004854525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016865196 RMS 0.003501433 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03305 0.00525 0.01085 0.01313 0.01386 Eigenvalues --- 0.01794 0.02056 0.02766 0.02986 0.03048 Eigenvalues --- 0.03302 0.03772 0.05091 0.06873 0.07981 Eigenvalues --- 0.08925 0.09379 0.10202 0.10874 0.10948 Eigenvalues --- 0.11009 0.11999 0.13699 0.14077 0.14829 Eigenvalues --- 0.15631 0.16097 0.16271 0.18736 0.22638 Eigenvalues --- 0.25229 0.25596 0.25842 0.26201 0.26429 Eigenvalues --- 0.26651 0.27370 0.27951 0.28156 0.35959 Eigenvalues --- 0.39847 0.45425 0.46561 0.50728 0.51371 Eigenvalues --- 0.52058 0.53252 0.54061 0.67839 0.74821 Eigenvalues --- 5.01071 Eigenvectors required to have negative eigenvalues: D32 D34 D31 D4 D33 1 0.38310 0.33006 0.30697 0.26643 0.25393 A26 D1 D36 D38 D39 1 -0.24316 0.22295 0.21105 -0.16512 0.16042 RFO step: Lambda0=5.551090797D-04 Lambda=-5.43669912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06177641 RMS(Int)= 0.00241953 Iteration 2 RMS(Cart)= 0.00371643 RMS(Int)= 0.00079662 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00079660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73154 0.00154 0.00000 0.00487 0.00487 2.73640 R2 2.72295 0.00186 0.00000 0.01065 0.01065 2.73360 R3 3.37148 -0.00007 0.00000 -0.01259 -0.01259 3.35889 R4 2.64410 0.00198 0.00000 0.00710 0.00673 2.65083 R5 2.63962 0.00257 0.00000 -0.00239 -0.00282 2.63681 R6 2.05840 0.00009 0.00000 0.00037 0.00037 2.05877 R7 2.05720 0.00005 0.00000 -0.00038 -0.00038 2.05682 R8 2.64000 -0.00115 0.00000 -0.00878 -0.00873 2.63127 R9 2.64555 0.00084 0.00000 0.00546 0.00540 2.65095 R10 2.05694 0.00014 0.00000 0.00003 0.00003 2.05696 R11 2.64059 -0.00110 0.00000 -0.00944 -0.00907 2.63152 R12 2.05817 0.00010 0.00000 0.00065 0.00065 2.05882 R13 2.67237 -0.00298 0.00000 0.01322 0.01366 2.68603 R14 2.79774 0.00637 0.00000 0.02339 0.02339 2.82113 R15 2.81120 -0.00178 0.00000 0.00964 0.00964 2.82084 R16 2.09117 0.00186 0.00000 0.00787 0.00787 2.09904 R17 2.07958 0.00248 0.00000 0.02107 0.02107 2.10065 R18 2.10394 0.00019 0.00000 0.00068 0.00068 2.10462 R19 2.08537 0.00084 0.00000 0.00437 0.00437 2.08973 A1 2.09252 -0.00070 0.00000 -0.01921 -0.01958 2.07294 A2 1.90054 -0.00105 0.00000 -0.00257 -0.00279 1.89775 A3 1.92869 -0.00177 0.00000 -0.01539 -0.01561 1.91308 A4 2.09928 0.00078 0.00000 0.00380 0.00339 2.10267 A5 2.08924 -0.00038 0.00000 -0.00306 -0.00286 2.08638 A6 2.09441 -0.00039 0.00000 -0.00068 -0.00048 2.09394 A7 2.09842 0.00114 0.00000 -0.00005 -0.00008 2.09834 A8 2.08842 -0.00209 0.00000 -0.00548 -0.00542 2.08300 A9 2.09634 0.00095 0.00000 0.00552 0.00549 2.10184 A10 2.09473 0.00169 0.00000 0.00315 0.00268 2.09740 A11 2.08907 -0.00307 0.00000 -0.00569 -0.00509 2.08398 A12 2.09722 0.00148 0.00000 0.00414 0.00371 2.10093 A13 2.10034 0.00005 0.00000 0.00287 0.00278 2.10313 A14 2.09416 -0.00002 0.00000 -0.00037 -0.00033 2.09382 A15 2.08863 -0.00003 0.00000 -0.00246 -0.00242 2.08620 A16 2.09614 0.00049 0.00000 0.00050 0.00115 2.09729 A17 2.16152 0.00771 0.00000 0.00995 0.00920 2.17073 A18 2.02448 -0.00820 0.00000 -0.00858 -0.00933 2.01516 A19 2.09016 0.00391 0.00000 0.00610 0.00446 2.09463 A20 2.14416 0.01346 0.00000 0.03394 0.03065 2.17481 A21 2.02873 -0.01687 0.00000 -0.01396 -0.01753 2.01120 A22 1.97107 -0.00354 0.00000 -0.02728 -0.02856 1.94251 A23 1.98685 -0.00439 0.00000 -0.05394 -0.05523 1.93162 A24 1.85314 0.00001 0.00000 -0.01854 -0.02112 1.83202 A25 1.82342 -0.01100 0.00000 0.01712 0.01703 1.84045 A26 1.89230 0.00552 0.00000 0.02564 0.02567 1.91797 A27 2.01237 0.00177 0.00000 -0.02102 -0.02098 1.99139 A28 1.94709 0.00402 0.00000 -0.01156 -0.01187 1.93521 A29 1.94715 0.00262 0.00000 0.00725 0.00732 1.95447 A30 1.84327 -0.00233 0.00000 -0.01709 -0.01701 1.82627 D1 -1.84570 -0.00528 0.00000 -0.05342 -0.05352 -1.89922 D2 0.23259 -0.00375 0.00000 -0.04550 -0.04522 0.18738 D3 2.29402 -0.00165 0.00000 -0.06220 -0.06210 2.23193 D4 2.10467 -0.00197 0.00000 -0.01250 -0.01279 2.09188 D5 -2.10022 -0.00044 0.00000 -0.00459 -0.00449 -2.10471 D6 -0.03879 0.00166 0.00000 -0.02128 -0.02137 -0.06017 D7 3.13805 0.00000 0.00000 -0.01306 -0.01292 3.12513 D8 -0.00426 0.00017 0.00000 -0.01528 -0.01548 -0.01974 D9 -0.02764 0.00024 0.00000 -0.01055 -0.01043 -0.03807 D10 3.11323 0.00041 0.00000 -0.01277 -0.01299 3.10024 D11 0.02101 -0.00011 0.00000 -0.01567 -0.01591 0.00510 D12 -3.10922 -0.00078 0.00000 -0.01934 -0.01925 -3.12847 D13 -3.09641 -0.00035 0.00000 -0.01816 -0.01837 -3.11478 D14 0.05655 -0.00102 0.00000 -0.02182 -0.02172 0.03483 D15 0.02907 -0.00069 0.00000 0.02015 0.02065 0.04972 D16 -3.06144 -0.00069 0.00000 -0.02516 -0.02470 -3.08614 D17 -3.11324 -0.00052 0.00000 0.01793 0.01808 -3.09516 D18 0.07943 -0.00051 0.00000 -0.02738 -0.02727 0.05216 D19 -3.13365 -0.00092 0.00000 0.01536 0.01595 -3.11770 D20 -0.00339 -0.00025 0.00000 0.01903 0.01930 0.01591 D21 -0.06265 0.00073 0.00000 0.04159 0.04183 -0.02082 D22 3.06761 0.00139 0.00000 0.04526 0.04518 3.11279 D23 0.08702 -0.00104 0.00000 -0.03627 -0.03632 0.05069 D24 3.00620 -0.00042 0.00000 0.10407 0.10567 3.11187 D25 -3.12527 0.00061 0.00000 -0.01005 -0.01044 -3.13570 D26 -0.20608 0.00123 0.00000 0.13029 0.13156 -0.07452 D27 -0.07073 0.00095 0.00000 0.00514 0.00487 -0.06586 D28 -3.00423 -0.00322 0.00000 -0.13197 -0.13007 -3.13430 D29 3.02367 0.00137 0.00000 0.04751 0.04682 3.07049 D30 0.09016 -0.00280 0.00000 -0.08959 -0.08811 0.00205 D31 -1.15836 0.00383 0.00000 0.20556 0.20444 -0.95392 D32 0.95658 -0.00223 0.00000 0.11869 0.11966 1.07623 D33 2.03240 0.00363 0.00000 0.16173 0.16076 2.19316 D34 -2.13585 -0.00243 0.00000 0.07486 0.07598 -2.05987 D35 -3.03698 -0.00094 0.00000 -0.08954 -0.08978 -3.12675 D36 1.20540 -0.00311 0.00000 -0.12401 -0.12410 1.08129 D37 -0.85162 -0.00453 0.00000 -0.09966 -0.09979 -0.95141 D38 -0.11053 0.00197 0.00000 0.04833 0.04840 -0.06213 D39 -2.15134 -0.00021 0.00000 0.01386 0.01407 -2.13727 D40 2.07483 -0.00163 0.00000 0.03822 0.03839 2.11322 Item Value Threshold Converged? Maximum Force 0.016865 0.000450 NO RMS Force 0.003501 0.000300 NO Maximum Displacement 0.186340 0.001800 NO RMS Displacement 0.061635 0.001200 NO Predicted change in Energy=-2.961921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.791821 -0.036518 0.023484 2 8 0 2.446284 -0.047187 1.315146 3 8 0 2.608227 -0.032339 -1.170669 4 6 0 -3.141006 -0.661417 0.024514 5 6 0 -1.942926 -1.390820 0.041935 6 6 0 -1.900579 1.426998 -0.016553 7 6 0 -3.119910 0.733521 -0.001386 8 1 0 -4.092581 -1.191730 0.010847 9 1 0 -1.964070 -2.478450 0.077596 10 1 0 -1.890178 2.515443 -0.014264 11 1 0 -4.055359 1.292008 -0.002394 12 6 0 -0.728851 -0.709827 0.009189 13 6 0 -0.706556 0.711345 0.019706 14 6 0 0.607912 -1.372253 -0.045079 15 6 0 0.652539 1.326828 -0.027962 16 1 0 0.732266 -2.098610 0.786028 17 1 0 0.708898 -1.976938 -0.972356 18 1 0 0.817957 1.992206 0.849692 19 1 0 0.777513 1.986771 -0.906448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448043 0.000000 3 O 1.446560 2.491128 0.000000 4 C 4.972251 5.767219 5.905750 0.000000 5 C 3.972758 4.763567 4.901925 1.402758 0.000000 6 C 3.972064 4.779316 4.877599 2.429367 2.818743 7 C 4.971788 5.772805 5.896212 1.395338 2.428990 8 H 5.996737 6.765200 6.902246 1.089455 2.159079 9 H 4.480254 5.185922 5.333622 2.165550 1.088420 10 H 4.480072 5.209540 5.297557 3.414457 3.907024 11 H 5.996262 6.767623 6.893631 2.156996 3.414953 12 C 2.609087 3.496584 3.603769 2.412689 1.392408 13 C 2.607911 3.491981 3.599701 2.794825 2.438894 14 C 1.786204 2.643032 2.657740 3.816349 2.552389 15 C 1.777449 2.628570 2.641559 4.283323 3.758581 16 H 2.440564 2.725098 3.408427 4.200912 2.865535 17 H 2.435087 3.460507 2.725481 4.188808 2.899050 18 H 2.397239 2.650891 3.374271 4.836944 4.440700 19 H 2.446894 3.443437 2.738271 4.820205 4.439407 6 7 8 9 10 6 C 0.000000 7 C 1.402822 0.000000 8 H 3.415166 2.157042 0.000000 9 H 3.907099 3.414522 2.488104 0.000000 10 H 1.088498 2.165099 4.312116 4.995285 0.000000 11 H 2.159051 1.089483 2.484052 4.312336 2.486955 12 C 2.437135 2.792942 3.398074 2.158350 3.428060 13 C 1.392539 2.413549 3.884191 3.429211 2.157982 14 C 3.758875 4.281688 4.704291 2.802466 4.621210 15 C 2.555107 3.818912 5.372225 4.619299 2.806849 16 H 4.472797 4.845642 4.970159 2.813606 5.367231 17 H 4.394281 4.790527 4.963612 2.915248 5.277749 18 H 2.908656 4.220832 5.912233 5.321896 2.890362 19 H 2.877053 4.192813 5.887454 5.331305 2.862178 11 12 13 14 15 11 H 0.000000 12 C 3.882413 0.000000 13 C 3.398844 1.421386 0.000000 14 C 5.370866 1.492880 2.464427 0.000000 15 C 4.708096 2.461216 1.492725 2.699504 0.000000 16 H 5.919396 2.160338 3.248585 1.110765 3.521727 17 H 5.858753 2.153167 3.196023 1.111614 3.436558 18 H 4.996553 3.224910 2.157225 3.487738 1.113717 19 H 4.965548 3.221671 2.164932 3.471852 1.105839 16 17 18 19 16 H 0.000000 17 H 1.762744 0.000000 18 H 4.092209 4.368737 0.000000 19 H 4.422313 3.964851 1.756614 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 16 0 1.809498 0.003517 -0.004513 2 8 0 2.466313 0.019522 -1.294926 3 8 0 2.623679 -0.024503 1.190837 4 6 0 -3.114584 0.693942 -0.006684 5 6 0 -1.906892 1.407492 -0.014228 6 6 0 -1.902078 -1.411109 0.013628 7 6 0 -3.112063 -0.701352 0.004051 8 1 0 -4.059054 1.236685 0.011225 9 1 0 -1.913526 2.495631 -0.038072 10 1 0 -1.906131 -2.499507 -0.000501 11 1 0 -4.054848 -1.247325 -0.002532 12 6 0 -0.702030 0.710096 0.013054 13 6 0 -0.698593 -0.711048 -0.012909 14 6 0 0.643317 1.354055 0.076689 15 6 0 0.652120 -1.345035 0.030241 16 1 0 0.778766 2.087686 -0.746255 17 1 0 0.750697 1.947227 1.010659 18 1 0 0.810228 -2.002974 -0.854341 19 1 0 0.766776 -2.016093 0.901686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272567 0.6748721 0.5992582 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 340.8421586406 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003620 -0.001778 -0.000395 Ang= -0.46 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) = -0.100883683755 A.U. after 17 cycles NFock= 16 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 16 -0.000694061 -0.002130640 -0.000237593 2 8 -0.000149970 -0.000537697 -0.001229194 3 8 -0.001234813 -0.001111510 0.000220553 4 6 -0.000087552 -0.000015790 -0.000858306 5 6 -0.000100837 0.000049426 -0.000644711 6 6 0.000195783 0.000316971 0.005670992 7 6 -0.000070595 0.000027633 0.000092407 8 1 0.000008337 -0.000034960 0.001212574 9 1 -0.000090310 -0.000020406 -0.000790635 10 1 -0.000050421 0.000020148 -0.001161687 11 1 0.000039190 0.000035824 -0.000732979 12 6 0.001577825 0.001365215 0.001915094 13 6 0.001356175 -0.001807579 -0.008864843 14 6 -0.000254435 0.002338325 0.000133467 15 6 -0.001884459 -0.000272901 0.007235595 16 1 0.000989938 0.000682008 -0.001129670 17 1 0.000745042 -0.000101042 0.001449290 18 1 -0.001034762 0.001755230 -0.001370253 19 1 0.000739924 -0.000558254 -0.000910103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008864843 RMS 0.001935538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010514640 RMS 0.002410663 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00065 0.00807 0.01087 0.01272 0.01351 Eigenvalues --- 0.01928 0.02036 0.02717 0.02918 0.03024 Eigenvalues --- 0.03256 0.03865 0.05388 0.06887 0.07894 Eigenvalues --- 0.08949 0.09664 0.10172 0.10879 0.10950 Eigenvalues --- 0.11016 0.12143 0.13760 0.14155 0.14976 Eigenvalues --- 0.15647 0.16130 0.16270 0.18649 0.22599 Eigenvalues --- 0.25229 0.25719 0.25853 0.26233 0.26432 Eigenvalues --- 0.26662 0.27431 0.27993 0.28157 0.35948 Eigenvalues --- 0.39818 0.45455 0.46558 0.50704 0.51394 Eigenvalues --- 0.52080 0.53273 0.54077 0.67851 0.74847 Eigenvalues --- 5.18536 Eigenvectors required to have negative eigenvalues: D3 D2 D6 D5 D1 1 -0.31347 -0.30679 -0.29469 -0.28801 -0.25598 D36 D33 D34 D4 D37 1 0.24276 -0.24145 -0.24022 -0.23720 0.23464 RFO step: Lambda0=3.417637322D-05 Lambda=-1.76911450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06560491 RMS(Int)= 0.00216624 Iteration 2 RMS(Cart)= 0.00247742 RMS(Int)= 0.00028665 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00028665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73640 -0.00116 0.00000 -0.00378 -0.00378 2.73263 R2 2.73360 -0.00088 0.00000 -0.00093 -0.00093 2.73267 R3 3.35889 0.00153 0.00000 0.00253 0.00253 3.36142 R4 2.65083 0.00080 0.00000 -0.00113 -0.00120 2.64963 R5 2.63681 0.00114 0.00000 0.00177 0.00175 2.63855 R6 2.05877 -0.00001 0.00000 -0.00015 -0.00015 2.05862 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63127 -0.00016 0.00000 0.00261 0.00257 2.63384 R9 2.65095 0.00038 0.00000 -0.00164 -0.00159 2.64936 R10 2.05696 0.00002 0.00000 0.00012 0.00012 2.05708 R11 2.63152 -0.00074 0.00000 0.00261 0.00268 2.63420 R12 2.05882 -0.00001 0.00000 -0.00021 -0.00021 2.05862 R13 2.68603 -0.00546 0.00000 -0.00628 -0.00626 2.67977 R14 2.82113 0.00001 0.00000 -0.00777 -0.00777 2.81337 R15 2.82084 -0.00517 0.00000 -0.00626 -0.00626 2.81458 R16 2.09904 -0.00118 0.00000 -0.00385 -0.00385 2.09519 R17 2.10065 -0.00109 0.00000 -0.00387 -0.00387 2.09677 R18 2.10462 -0.00018 0.00000 -0.00943 -0.00943 2.09519 R19 2.08973 0.00047 0.00000 0.01208 0.01208 2.10181 A1 2.07294 -0.00041 0.00000 0.00064 0.00061 2.07355 A2 1.89775 0.00165 0.00000 0.01532 0.01530 1.91305 A3 1.91308 0.00082 0.00000 -0.00470 -0.00471 1.90837 A4 2.10267 0.00015 0.00000 -0.00049 -0.00067 2.10200 A5 2.08638 -0.00013 0.00000 0.00010 0.00007 2.08645 A6 2.09394 -0.00001 0.00000 0.00082 0.00080 2.09473 A7 2.09834 0.00053 0.00000 -0.00112 -0.00107 2.09727 A8 2.08300 -0.00123 0.00000 0.00152 0.00138 2.08438 A9 2.10184 0.00070 0.00000 -0.00037 -0.00032 2.10151 A10 2.09740 0.00094 0.00000 -0.00026 -0.00061 2.09680 A11 2.08398 -0.00197 0.00000 0.00143 0.00124 2.08522 A12 2.10093 0.00107 0.00000 0.00058 0.00024 2.10117 A13 2.10313 -0.00022 0.00000 -0.00118 -0.00117 2.10196 A14 2.09382 0.00018 0.00000 0.00101 0.00099 2.09482 A15 2.08620 0.00004 0.00000 0.00023 0.00021 2.08641 A16 2.09729 0.00043 0.00000 -0.00005 -0.00011 2.09718 A17 2.17073 0.00555 0.00000 0.00078 0.00078 2.17151 A18 2.01516 -0.00598 0.00000 -0.00067 -0.00067 2.01448 A19 2.09463 0.00289 0.00000 0.00175 0.00092 2.09554 A20 2.17481 0.00742 0.00000 -0.00351 -0.00446 2.17035 A21 2.01120 -0.01024 0.00000 0.00703 0.00609 2.01729 A22 1.94251 0.00178 0.00000 0.01162 0.01161 1.95411 A23 1.93162 0.00174 0.00000 0.01714 0.01712 1.94874 A24 1.83202 -0.00119 0.00000 -0.02466 -0.02469 1.80734 A25 1.84045 -0.01051 0.00000 -0.00272 -0.00372 1.83674 A26 1.91797 0.00490 0.00000 0.06035 0.06000 1.97797 A27 1.99139 0.00179 0.00000 -0.03861 -0.03870 1.95269 A28 1.93521 0.00334 0.00000 0.02130 0.02035 1.95556 A29 1.95447 0.00284 0.00000 -0.01344 -0.01402 1.94045 A30 1.82627 -0.00172 0.00000 -0.02306 -0.02232 1.80394 D1 -1.89922 -0.00103 0.00000 -0.12151 -0.12163 -2.02085 D2 0.18738 -0.00052 0.00000 -0.06627 -0.06566 0.12172 D3 2.23193 0.00181 0.00000 -0.07850 -0.07896 2.15296 D4 2.09188 -0.00240 0.00000 -0.13058 -0.13072 1.96116 D5 -2.10471 -0.00189 0.00000 -0.07534 -0.07474 -2.17946 D6 -0.06017 0.00045 0.00000 -0.08757 -0.08805 -0.14822 D7 3.12513 0.00000 0.00000 -0.00094 -0.00097 3.12417 D8 -0.01974 0.00020 0.00000 0.00888 0.00890 -0.01084 D9 -0.03807 0.00042 0.00000 0.02202 0.02198 -0.01609 D10 3.10024 0.00062 0.00000 0.03184 0.03185 3.13209 D11 0.00510 -0.00002 0.00000 -0.00567 -0.00565 -0.00054 D12 -3.12847 -0.00027 0.00000 -0.01407 -0.01411 3.14061 D13 -3.11478 -0.00044 0.00000 -0.02872 -0.02870 3.13970 D14 0.03483 -0.00068 0.00000 -0.03712 -0.03716 -0.00233 D15 0.04972 -0.00070 0.00000 -0.03465 -0.03471 0.01500 D16 -3.08614 -0.00068 0.00000 -0.04754 -0.04764 -3.13378 D17 -3.09516 -0.00050 0.00000 -0.02481 -0.02482 -3.11999 D18 0.05216 -0.00048 0.00000 -0.03770 -0.03775 0.01441 D19 -3.11770 -0.00057 0.00000 -0.01620 -0.01631 -3.13401 D20 0.01591 -0.00032 0.00000 -0.00783 -0.00789 0.00802 D21 -0.02082 0.00043 0.00000 0.02858 0.02851 0.00769 D22 3.11279 0.00068 0.00000 0.03695 0.03693 -3.13346 D23 0.05069 -0.00084 0.00000 -0.05413 -0.05417 -0.00347 D24 3.11187 -0.00004 0.00000 0.02932 0.02907 3.14094 D25 -3.13570 0.00017 0.00000 -0.00928 -0.00925 3.13823 D26 -0.07452 0.00096 0.00000 0.07417 0.07398 -0.00054 D27 -0.06586 0.00094 0.00000 0.05792 0.05793 -0.00793 D28 -3.13430 -0.00051 0.00000 -0.01755 -0.01781 3.13108 D29 3.07049 0.00095 0.00000 0.06970 0.06974 3.14023 D30 0.00205 -0.00050 0.00000 -0.00576 -0.00600 -0.00394 D31 -0.95392 -0.00070 0.00000 -0.06403 -0.06402 -1.01794 D32 1.07623 0.00000 0.00000 -0.07673 -0.07670 0.99953 D33 2.19316 -0.00070 0.00000 -0.07637 -0.07640 2.11676 D34 -2.05987 0.00000 0.00000 -0.08907 -0.08908 -2.14895 D35 -3.12675 0.00060 0.00000 0.00968 0.00971 -3.11704 D36 1.08129 -0.00082 0.00000 -0.07191 -0.07205 1.00924 D37 -0.95141 -0.00260 0.00000 -0.04837 -0.04825 -0.99966 D38 -0.06213 0.00186 0.00000 0.08936 0.08939 0.02726 D39 -2.13727 0.00044 0.00000 0.00777 0.00763 -2.12964 D40 2.11322 -0.00134 0.00000 0.03132 0.03143 2.14464 Item Value Threshold Converged? Maximum Force 0.010515 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.221235 0.001800 NO RMS Displacement 0.065622 0.001200 NO Predicted change in Energy=-9.402528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.789816 -0.035628 -0.015551 2 8 0 2.557266 -0.062274 1.209746 3 8 0 2.493733 -0.035008 -1.278725 4 6 0 -3.141573 -0.660627 -0.013462 5 6 0 -1.944323 -1.390218 0.001968 6 6 0 -1.899186 1.426108 0.001636 7 6 0 -3.119149 0.735455 -0.013952 8 1 0 -4.093389 -1.190417 -0.023847 9 1 0 -1.967075 -2.478273 0.018684 10 1 0 -1.887399 2.514582 0.008317 11 1 0 -4.053380 1.295613 -0.026914 12 6 0 -0.727854 -0.709935 0.003701 13 6 0 -0.704488 0.707937 0.008349 14 6 0 0.606027 -1.371115 0.009812 15 6 0 0.649261 1.328798 0.023955 16 1 0 0.735031 -2.036437 0.887294 17 1 0 0.727914 -2.055138 -0.855284 18 1 0 0.791569 1.994835 0.898839 19 1 0 0.788598 2.010774 -0.843543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446044 0.000000 3 O 1.446066 2.489431 0.000000 4 C 4.970838 5.859269 5.809386 0.000000 5 C 3.972281 4.846283 4.813846 1.402124 0.000000 6 C 3.968085 4.851265 4.803324 2.428624 2.816688 7 C 4.969156 5.861356 5.804973 1.396262 2.428777 8 H 5.995473 6.857526 6.804400 1.089375 2.158488 9 H 4.481286 5.265486 5.248964 2.164328 1.088421 10 H 4.475048 5.276236 5.229838 3.413998 3.905221 11 H 5.992935 6.861037 6.797226 2.158343 3.415062 12 C 2.606477 3.558936 3.532530 2.414284 1.393766 13 C 2.602886 3.560284 3.526634 2.795143 2.437106 14 C 1.784804 2.638227 2.647441 3.814425 2.550433 15 C 1.778787 2.642284 2.637995 4.281313 3.757687 16 H 2.435352 2.705888 3.433714 4.210971 2.894881 17 H 2.431297 3.403290 2.716311 4.198364 2.884068 18 H 2.440366 2.728745 3.429199 4.832533 4.443879 19 H 2.423998 3.411995 2.698535 4.824071 4.444153 6 7 8 9 10 6 C 0.000000 7 C 1.401982 0.000000 8 H 3.414875 2.158292 0.000000 9 H 3.905008 3.414146 2.486281 0.000000 10 H 1.088559 2.164024 4.312127 4.993502 0.000000 11 H 2.158332 1.089373 2.486353 4.312420 2.485680 12 C 2.436124 2.794236 3.399771 2.159378 3.426672 13 C 1.393957 2.414920 3.884511 3.427268 2.159455 14 C 3.755078 4.279619 4.703008 2.801202 4.616906 15 C 2.550402 3.815024 5.370424 4.619420 2.800174 16 H 4.439899 4.832219 4.985937 2.872470 5.325554 17 H 4.444664 4.826504 4.968299 2.864582 5.335542 18 H 2.892850 4.208674 5.904234 5.328554 2.870546 19 H 2.877559 4.193465 5.895194 5.337482 2.853147 11 12 13 14 15 11 H 0.000000 12 C 3.883592 0.000000 13 C 3.400248 1.418072 0.000000 14 C 5.368692 1.488769 2.457622 0.000000 15 C 4.703034 2.460344 1.489413 2.700296 0.000000 16 H 5.904847 2.163418 3.221234 1.108725 3.475273 17 H 5.896991 2.160251 3.229895 1.109565 3.497181 18 H 4.981913 3.228885 2.165009 3.486318 1.108728 19 H 4.962166 3.227957 2.156945 3.492667 1.112231 16 17 18 19 16 H 0.000000 17 H 1.742693 0.000000 18 H 4.031685 4.413987 0.000000 19 H 4.402111 4.066382 1.742457 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 16 0 1.808195 -0.001273 0.006368 2 8 0 2.574393 0.016277 -1.219877 3 8 0 2.513636 -0.014613 1.268621 4 6 0 -3.113416 0.696537 0.011833 5 6 0 -1.905533 1.408383 -0.003831 6 6 0 -1.902028 -1.408298 -0.008671 7 6 0 -3.111628 -0.699722 0.009759 8 1 0 -4.057283 1.240316 0.024419 9 1 0 -1.912223 2.496684 -0.018542 10 1 0 -1.906339 -2.496814 -0.017343 11 1 0 -4.054020 -1.246035 0.022921 12 6 0 -0.699256 0.710202 -0.008382 13 6 0 -0.696855 -0.707850 -0.015635 14 6 0 0.644243 1.351607 -0.015029 15 6 0 0.647549 -1.348620 -0.034130 16 1 0 0.781949 2.016559 -0.891469 17 1 0 0.777330 2.032166 0.851148 18 1 0 0.778881 -2.015081 -0.910406 19 1 0 0.777896 -2.034171 0.831946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274203 0.6756955 0.5997663 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 340.9250084323 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002232 0.005316 0.000437 Ang= 0.66 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) = -0.101543837423 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 16 -0.001400071 -0.001753795 0.002124909 2 8 0.000179925 0.000362004 0.000159743 3 8 -0.000277302 -0.000114305 -0.000248993 4 6 0.000155816 0.000141006 0.000159464 5 6 -0.000129420 0.000107821 0.000073861 6 6 0.000099308 0.000157148 -0.000115888 7 6 0.000123938 -0.000237195 -0.000173648 8 1 -0.000013023 0.000046256 0.000087624 9 1 0.000060019 -0.000001450 -0.000540543 10 1 0.000041928 -0.000053112 -0.000063019 11 1 -0.000017129 -0.000055333 0.000113319 12 6 -0.000545763 -0.000506489 0.000984295 13 6 -0.001350670 0.000621907 0.000816695 14 6 0.002236572 0.000725890 -0.001648032 15 6 0.000522106 0.001289972 -0.003134828 16 1 0.000040827 0.000486709 0.000732933 17 1 -0.000048168 0.000113864 -0.000415445 18 1 0.000242619 -0.001123732 0.000849778 19 1 0.000078490 -0.000207164 0.000237775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134828 RMS 0.000816487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006094333 RMS 0.001257964 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 15 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12595 0.00360 0.00750 0.01172 0.01341 Eigenvalues --- 0.01632 0.02098 0.02636 0.02891 0.03019 Eigenvalues --- 0.03230 0.03923 0.06452 0.06905 0.07441 Eigenvalues --- 0.08952 0.10028 0.10302 0.10886 0.10953 Eigenvalues --- 0.11027 0.12752 0.13604 0.14145 0.14979 Eigenvalues --- 0.15654 0.16139 0.16285 0.18498 0.22523 Eigenvalues --- 0.25230 0.25808 0.25874 0.26254 0.26433 Eigenvalues --- 0.26670 0.27444 0.28006 0.28157 0.35839 Eigenvalues --- 0.39650 0.45432 0.46544 0.50699 0.51324 Eigenvalues --- 0.52077 0.53275 0.54078 0.67861 0.74836 Eigenvalues --- 5.91444 Eigenvectors required to have negative eigenvalues: D36 D32 A26 D39 D31 1 0.34963 -0.26356 -0.24587 0.24278 -0.23710 D17 D28 A30 D9 D15 1 -0.23242 0.22429 0.21870 0.20651 -0.19910 RFO step: Lambda0=5.246117276D-06 Lambda=-2.12247234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02524660 RMS(Int)= 0.00027460 Iteration 2 RMS(Cart)= 0.00041685 RMS(Int)= 0.00004690 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73263 0.00022 0.00000 0.00202 0.00202 2.73465 R2 2.73267 0.00008 0.00000 0.00164 0.00164 2.73431 R3 3.36142 0.00015 0.00000 -0.00290 -0.00290 3.35852 R4 2.64963 0.00031 0.00000 0.00104 0.00102 2.65065 R5 2.63855 0.00050 0.00000 -0.00181 -0.00182 2.63673 R6 2.05862 -0.00001 0.00000 0.00016 0.00016 2.05878 R7 2.05682 -0.00001 0.00000 -0.00010 -0.00010 2.05672 R8 2.63384 -0.00037 0.00000 -0.00220 -0.00220 2.63164 R9 2.64936 0.00021 0.00000 0.00142 0.00142 2.65078 R10 2.05708 -0.00005 0.00000 -0.00043 -0.00043 2.05665 R11 2.63420 -0.00065 0.00000 -0.00265 -0.00264 2.63156 R12 2.05862 -0.00002 0.00000 0.00018 0.00018 2.05880 R13 2.67977 -0.00163 0.00000 0.00419 0.00421 2.68397 R14 2.81337 0.00140 0.00000 0.00610 0.00610 2.81947 R15 2.81458 -0.00124 0.00000 0.00346 0.00346 2.81805 R16 2.09519 0.00029 0.00000 0.00302 0.00302 2.09821 R17 2.09677 0.00025 0.00000 0.00393 0.00393 2.10071 R18 2.09519 0.00003 0.00000 0.00381 0.00381 2.09900 R19 2.10181 -0.00030 0.00000 -0.00565 -0.00565 2.09616 A1 2.07355 0.00032 0.00000 -0.00126 -0.00128 2.07226 A2 1.91305 -0.00051 0.00000 -0.00752 -0.00753 1.90553 A3 1.90837 -0.00013 0.00000 0.00059 0.00058 1.90895 A4 2.10200 0.00030 0.00000 0.00105 0.00104 2.10304 A5 2.08645 -0.00010 0.00000 -0.00045 -0.00045 2.08601 A6 2.09473 -0.00020 0.00000 -0.00060 -0.00059 2.09414 A7 2.09727 0.00045 0.00000 0.00043 0.00042 2.09770 A8 2.08438 -0.00078 0.00000 -0.00119 -0.00119 2.08319 A9 2.10151 0.00033 0.00000 0.00079 0.00078 2.10230 A10 2.09680 0.00069 0.00000 0.00125 0.00124 2.09803 A11 2.08522 -0.00129 0.00000 -0.00216 -0.00213 2.08309 A12 2.10117 0.00060 0.00000 0.00091 0.00089 2.10206 A13 2.10196 0.00010 0.00000 0.00114 0.00114 2.10309 A14 2.09482 -0.00011 0.00000 -0.00075 -0.00075 2.09407 A15 2.08641 0.00001 0.00000 -0.00039 -0.00039 2.08602 A16 2.09718 0.00011 0.00000 -0.00032 -0.00029 2.09688 A17 2.17151 0.00307 0.00000 0.00196 0.00193 2.17344 A18 2.01448 -0.00318 0.00000 -0.00168 -0.00171 2.01277 A19 2.09554 0.00156 0.00000 0.00151 0.00145 2.09700 A20 2.17035 0.00453 0.00000 0.00382 0.00369 2.17404 A21 2.01729 -0.00609 0.00000 -0.00539 -0.00551 2.01178 A22 1.95411 -0.00032 0.00000 -0.00893 -0.00896 1.94516 A23 1.94874 -0.00010 0.00000 -0.00918 -0.00920 1.93954 A24 1.80734 0.00064 0.00000 0.00643 0.00638 1.81372 A25 1.83674 -0.00464 0.00000 0.00306 0.00287 1.83961 A26 1.97797 -0.00034 0.00000 -0.02370 -0.02379 1.95417 A27 1.95269 0.00243 0.00000 0.01149 0.01144 1.96413 A28 1.95556 0.00152 0.00000 -0.01234 -0.01250 1.94306 A29 1.94045 0.00146 0.00000 0.01008 0.01000 1.95044 A30 1.80394 -0.00010 0.00000 0.01161 0.01174 1.81568 D1 -2.02085 0.00026 0.00000 0.01384 0.01381 -2.00704 D2 0.12172 -0.00125 0.00000 -0.01366 -0.01356 0.10817 D3 2.15296 0.00005 0.00000 -0.00673 -0.00679 2.14617 D4 1.96116 0.00034 0.00000 0.02098 0.02094 1.98210 D5 -2.17946 -0.00117 0.00000 -0.00652 -0.00642 -2.18588 D6 -0.14822 0.00013 0.00000 0.00041 0.00035 -0.14787 D7 3.12417 0.00054 0.00000 0.01041 0.01041 3.13458 D8 -0.01084 0.00025 0.00000 0.00465 0.00464 -0.00620 D9 -0.01609 0.00032 0.00000 0.01020 0.01021 -0.00588 D10 3.13209 0.00003 0.00000 0.00444 0.00443 3.13653 D11 -0.00054 -0.00013 0.00000 -0.00393 -0.00394 -0.00448 D12 3.14061 -0.00011 0.00000 -0.00417 -0.00417 3.13644 D13 3.13970 0.00009 0.00000 -0.00372 -0.00373 3.13598 D14 -0.00233 0.00011 0.00000 -0.00396 -0.00396 -0.00629 D15 0.01500 -0.00006 0.00000 -0.00413 -0.00411 0.01089 D16 -3.13378 0.00054 0.00000 -0.01226 -0.01224 3.13716 D17 -3.11999 -0.00035 0.00000 -0.00990 -0.00990 -3.12988 D18 0.01441 0.00025 0.00000 -0.01803 -0.01803 -0.00361 D19 -3.13401 0.00003 0.00000 0.00364 0.00366 -3.13035 D20 0.00802 0.00001 0.00000 0.00388 0.00389 0.01191 D21 0.00769 -0.00019 0.00000 0.00263 0.00264 0.01034 D22 -3.13346 -0.00021 0.00000 0.00287 0.00287 -3.13059 D23 -0.00347 0.00038 0.00000 -0.00210 -0.00211 -0.00559 D24 3.14094 0.00022 0.00000 0.02567 0.02574 -3.11650 D25 3.13823 0.00016 0.00000 -0.00311 -0.00313 3.13510 D26 -0.00054 0.00000 0.00000 0.02466 0.02472 0.02418 D27 -0.00793 -0.00026 0.00000 0.00288 0.00288 -0.00504 D28 3.13108 -0.00011 0.00000 -0.02252 -0.02246 3.10862 D29 3.14023 -0.00083 0.00000 0.01030 0.01028 -3.13267 D30 -0.00394 -0.00067 0.00000 -0.01511 -0.01507 -0.01901 D31 -1.01794 -0.00078 0.00000 0.04540 0.04537 -0.97257 D32 0.99953 -0.00026 0.00000 0.04194 0.04195 1.04148 D33 2.11676 -0.00021 0.00000 0.03762 0.03760 2.15436 D34 -2.14895 0.00032 0.00000 0.03416 0.03418 -2.11477 D35 -3.11704 -0.00186 0.00000 -0.03678 -0.03677 3.12937 D36 1.00924 0.00075 0.00000 -0.00227 -0.00230 1.00694 D37 -0.99966 -0.00098 0.00000 -0.01542 -0.01537 -1.01503 D38 0.02726 -0.00201 0.00000 -0.01014 -0.01015 0.01711 D39 -2.12964 0.00060 0.00000 0.02437 0.02432 -2.10532 D40 2.14464 -0.00114 0.00000 0.01122 0.01125 2.15589 Item Value Threshold Converged? Maximum Force 0.006094 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.079904 0.001800 NO RMS Displacement 0.025229 0.001200 NO Predicted change in Energy=-1.049933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.788437 -0.038121 0.002960 2 8 0 2.521572 -0.046865 1.250586 3 8 0 2.529891 -0.043943 -1.239548 4 6 0 -3.141044 -0.660478 0.007716 5 6 0 -1.943271 -1.390417 0.007477 6 6 0 -1.900826 1.428219 -0.011349 7 6 0 -3.120054 0.734610 -0.004283 8 1 0 -4.092747 -1.190633 0.018437 9 1 0 -1.965409 -2.478446 0.023465 10 1 0 -1.889924 2.516497 -0.010129 11 1 0 -4.055443 1.293153 -0.008857 12 6 0 -0.728714 -0.709392 -0.012398 13 6 0 -0.707351 0.710731 -0.018822 14 6 0 0.610163 -1.367766 -0.009393 15 6 0 0.650411 1.326989 0.004054 16 1 0 0.723224 -2.054007 0.856117 17 1 0 0.732932 -2.030159 -0.893655 18 1 0 0.783567 1.978197 0.893969 19 1 0 0.805986 2.010863 -0.855322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447112 0.000000 3 O 1.446932 2.490150 0.000000 4 C 4.968615 5.829791 5.839116 0.000000 5 C 3.969178 4.825482 4.835001 1.402666 0.000000 6 C 3.970015 4.829695 4.827731 2.429230 2.819018 7 C 4.968949 5.832096 5.835572 1.395297 2.429135 8 H 5.993067 6.824632 6.837891 1.089458 2.158768 9 H 4.477384 5.248944 5.265902 2.165034 1.088371 10 H 4.478458 5.255618 5.253769 3.414497 3.907318 11 H 5.993610 6.829273 6.831474 2.157098 3.415126 12 C 2.605166 3.549426 3.545027 2.412910 1.392602 13 C 2.605804 3.551238 3.541107 2.793524 2.437830 14 C 1.776638 2.643069 2.636502 3.817342 2.553590 15 C 1.777254 2.634874 2.637886 4.280790 3.756527 16 H 2.434410 2.723652 3.419972 4.194553 2.875889 17 H 2.426154 3.424976 2.700695 4.206684 2.895405 18 H 2.422644 2.692343 3.419151 4.811509 4.423695 19 H 2.429032 3.407687 2.709559 4.843546 4.457751 6 7 8 9 10 6 C 0.000000 7 C 1.402733 0.000000 8 H 3.415229 2.157129 0.000000 9 H 3.907353 3.414337 2.486775 0.000000 10 H 1.088334 2.165266 4.312315 4.995626 0.000000 11 H 2.158847 1.089469 2.484216 4.312104 2.487176 12 C 2.437874 2.793513 3.398421 2.158762 3.428524 13 C 1.392562 2.412865 3.882973 3.428607 2.158552 14 C 3.758005 4.281884 4.706326 2.805041 4.619300 15 C 2.553291 3.816725 5.369932 4.617816 2.805072 16 H 4.445676 4.825708 4.963940 2.846438 5.335582 17 H 4.435710 4.824980 4.982358 2.884981 5.322788 18 H 2.885835 4.194237 5.881027 5.308136 2.873102 19 H 2.894580 4.215077 5.916976 5.348531 2.870182 11 12 13 14 15 11 H 0.000000 12 C 3.882953 0.000000 13 C 3.398387 1.420298 0.000000 14 C 5.371067 1.491997 2.460911 0.000000 15 C 4.705993 2.459492 1.491246 2.695090 0.000000 16 H 5.898078 2.161118 3.233549 1.110323 3.487470 17 H 5.895406 2.158112 3.217487 1.111645 3.476080 18 H 4.969949 3.214286 2.159282 3.470102 1.110744 19 H 4.986491 3.235060 2.163392 3.488421 1.109240 16 17 18 19 16 H 0.000000 17 H 1.749961 0.000000 18 H 4.032833 4.389201 0.000000 19 H 4.411240 4.041864 1.749739 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 16 0 1.807017 0.001750 -0.002458 2 8 0 2.541032 0.003170 -1.249596 3 8 0 2.547646 -0.006842 1.240525 4 6 0 -3.112745 0.696762 -0.008550 5 6 0 -1.904338 1.408951 -0.005512 6 6 0 -1.903481 -1.410046 0.005426 7 6 0 -3.112341 -0.698511 -0.000456 8 1 0 -4.056518 1.240926 -0.018377 9 1 0 -1.910416 2.497228 -0.018459 10 1 0 -1.908630 -2.498359 0.001156 11 1 0 -4.055869 -1.243207 0.001965 12 6 0 -0.699970 0.710032 0.013211 13 6 0 -0.699559 -0.710264 0.015660 14 6 0 0.648472 1.348591 0.012892 15 6 0 0.648981 -1.346417 -0.008097 16 1 0 0.772220 2.035509 -0.850617 17 1 0 0.780409 2.006624 0.899087 18 1 0 0.773112 -1.997025 -0.899754 19 1 0 0.793880 -2.034914 0.849452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5288750 0.6755902 0.5998396 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 340.9448213534 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001292 -0.001764 0.000072 Ang= 0.25 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) = -0.101569875412 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 16 0.001509908 0.000358475 -0.000057136 2 8 -0.000455836 -0.000489854 -0.000246401 3 8 -0.000159170 -0.000213708 0.000128288 4 6 -0.000109800 -0.000161171 -0.000064893 5 6 0.000030462 -0.000023861 -0.000510512 6 6 -0.000048825 -0.000037955 -0.000554786 7 6 -0.000079692 0.000214021 -0.000281915 8 1 0.000004627 -0.000022150 0.000026033 9 1 -0.000018125 -0.000017517 -0.000158523 10 1 -0.000031803 0.000037750 -0.000115770 11 1 0.000011580 0.000029140 0.000232888 12 6 0.000852493 0.000762574 0.000886390 13 6 0.000794307 -0.000772128 0.001768227 14 6 -0.001892228 -0.001414279 -0.000873832 15 6 -0.001154272 0.000770881 -0.000062216 16 1 0.000502802 0.000646210 -0.000098643 17 1 0.000302232 0.000209658 0.000429098 18 1 -0.000115971 0.000218066 -0.000158203 19 1 0.000057310 -0.000094149 -0.000288094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892228 RMS 0.000588729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380062 RMS 0.000351649 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17480 0.00470 0.00949 0.01328 0.01422 Eigenvalues --- 0.01632 0.02123 0.02698 0.03015 0.03132 Eigenvalues --- 0.03219 0.04637 0.04994 0.06955 0.07137 Eigenvalues --- 0.08916 0.09714 0.09974 0.10877 0.10945 Eigenvalues --- 0.11018 0.11685 0.13553 0.14049 0.14973 Eigenvalues --- 0.15645 0.16130 0.16280 0.17902 0.22493 Eigenvalues --- 0.25231 0.25787 0.25900 0.26245 0.26432 Eigenvalues --- 0.26661 0.27480 0.28037 0.28159 0.35755 Eigenvalues --- 0.39514 0.45383 0.46535 0.50692 0.51332 Eigenvalues --- 0.52076 0.53273 0.54078 0.67864 0.74836 Eigenvalues --- 5.98457 Eigenvectors required to have negative eigenvalues: D31 D36 A24 D9 R3 1 -0.26574 0.25382 0.23874 0.23803 0.22338 D10 A30 D14 D17 D28 1 0.21650 0.21401 -0.20878 -0.20650 0.20118 RFO step: Lambda0=1.296712885D-06 Lambda=-1.15356361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787104 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00008588 RMS(Int)= 0.00001779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73465 -0.00044 0.00000 -0.00138 -0.00138 2.73326 R2 2.73431 -0.00019 0.00000 -0.00103 -0.00103 2.73328 R3 3.35852 0.00084 0.00000 0.00283 0.00283 3.36136 R4 2.65065 -0.00001 0.00000 -0.00071 -0.00072 2.64993 R5 2.63673 0.00001 0.00000 0.00114 0.00113 2.63786 R6 2.05878 0.00001 0.00000 -0.00008 -0.00008 2.05870 R7 2.05672 0.00002 0.00000 0.00010 0.00010 2.05682 R8 2.63164 0.00017 0.00000 0.00139 0.00139 2.63303 R9 2.65078 -0.00005 0.00000 -0.00091 -0.00091 2.64987 R10 2.05665 0.00004 0.00000 0.00024 0.00024 2.05689 R11 2.63156 0.00026 0.00000 0.00156 0.00157 2.63313 R12 2.05880 0.00000 0.00000 -0.00012 -0.00012 2.05868 R13 2.68397 0.00002 0.00000 -0.00256 -0.00255 2.68142 R14 2.81947 -0.00073 0.00000 -0.00387 -0.00387 2.81559 R15 2.81805 -0.00007 0.00000 -0.00135 -0.00135 2.81670 R16 2.09821 -0.00043 0.00000 -0.00209 -0.00209 2.09612 R17 2.10071 -0.00043 0.00000 -0.00255 -0.00255 2.09815 R18 2.09900 -0.00001 0.00000 -0.00125 -0.00125 2.09775 R19 2.09616 0.00017 0.00000 0.00172 0.00172 2.09788 A1 2.07226 -0.00007 0.00000 0.00185 0.00184 2.07410 A2 1.90553 0.00062 0.00000 0.00405 0.00404 1.90956 A3 1.90895 0.00032 0.00000 0.00068 0.00068 1.90962 A4 2.10304 -0.00013 0.00000 -0.00054 -0.00055 2.10249 A5 2.08601 0.00004 0.00000 0.00034 0.00034 2.08635 A6 2.09414 0.00009 0.00000 0.00020 0.00021 2.09434 A7 2.09770 -0.00013 0.00000 -0.00001 -0.00002 2.09768 A8 2.08319 0.00023 0.00000 0.00079 0.00080 2.08399 A9 2.10230 -0.00010 0.00000 -0.00078 -0.00078 2.10152 A10 2.09803 -0.00020 0.00000 -0.00067 -0.00067 2.09736 A11 2.08309 0.00033 0.00000 0.00107 0.00109 2.08418 A12 2.10206 -0.00013 0.00000 -0.00041 -0.00041 2.10165 A13 2.10309 -0.00010 0.00000 -0.00067 -0.00068 2.10242 A14 2.09407 0.00008 0.00000 0.00030 0.00030 2.09437 A15 2.08602 0.00002 0.00000 0.00037 0.00037 2.08640 A16 2.09688 -0.00003 0.00000 -0.00012 -0.00012 2.09677 A17 2.17344 -0.00074 0.00000 -0.00081 -0.00084 2.17259 A18 2.01277 0.00078 0.00000 0.00107 0.00104 2.01382 A19 2.09700 -0.00030 0.00000 -0.00049 -0.00052 2.09647 A20 2.17404 -0.00107 0.00000 -0.00285 -0.00292 2.17112 A21 2.01178 0.00138 0.00000 0.00386 0.00378 2.01556 A22 1.94516 0.00068 0.00000 0.00757 0.00754 1.95269 A23 1.93954 0.00071 0.00000 0.00749 0.00747 1.94700 A24 1.81372 -0.00010 0.00000 -0.00033 -0.00038 1.81334 A25 1.83961 0.00043 0.00000 -0.00317 -0.00318 1.83642 A26 1.95417 0.00015 0.00000 0.00669 0.00668 1.96086 A27 1.96413 -0.00034 0.00000 -0.00210 -0.00212 1.96201 A28 1.94306 -0.00026 0.00000 0.00431 0.00431 1.94737 A29 1.95044 -0.00005 0.00000 -0.00394 -0.00396 1.94649 A30 1.81568 0.00005 0.00000 -0.00151 -0.00151 1.81418 D1 -2.00704 0.00045 0.00000 0.01500 0.01501 -1.99203 D2 0.10817 0.00049 0.00000 0.02202 0.02202 0.13019 D3 2.14617 0.00043 0.00000 0.02318 0.02318 2.16935 D4 1.98210 -0.00018 0.00000 0.00890 0.00890 1.99100 D5 -2.18588 -0.00014 0.00000 0.01592 0.01592 -2.16996 D6 -0.14787 -0.00020 0.00000 0.01708 0.01707 -0.13080 D7 3.13458 0.00017 0.00000 -0.00227 -0.00227 3.13230 D8 -0.00620 0.00011 0.00000 -0.00191 -0.00192 -0.00812 D9 -0.00588 0.00012 0.00000 -0.00580 -0.00580 -0.01168 D10 3.13653 0.00006 0.00000 -0.00543 -0.00544 3.13109 D11 -0.00448 0.00001 0.00000 0.00489 0.00488 0.00040 D12 3.13644 0.00003 0.00000 0.00822 0.00822 -3.13852 D13 3.13598 0.00006 0.00000 0.00842 0.00842 -3.13879 D14 -0.00629 0.00008 0.00000 0.01176 0.01176 0.00548 D15 0.01089 -0.00011 0.00000 0.00110 0.00111 0.01200 D16 3.13716 0.00022 0.00000 0.01201 0.01202 -3.13401 D17 -3.12988 -0.00016 0.00000 0.00146 0.00146 -3.12842 D18 -0.00361 0.00017 0.00000 0.01237 0.01237 0.00876 D19 -3.13035 -0.00015 0.00000 -0.00481 -0.00479 -3.13514 D20 0.01191 -0.00016 0.00000 -0.00813 -0.00812 0.00379 D21 0.01034 -0.00014 0.00000 -0.00697 -0.00696 0.00337 D22 -3.13059 -0.00016 0.00000 -0.01029 -0.01029 -3.14088 D23 -0.00559 0.00015 0.00000 0.00613 0.00613 0.00054 D24 -3.11650 -0.00026 0.00000 -0.01552 -0.01548 -3.13199 D25 3.13510 0.00015 0.00000 0.00396 0.00396 3.13905 D26 0.02418 -0.00025 0.00000 -0.01769 -0.01766 0.00652 D27 -0.00504 -0.00002 0.00000 -0.00325 -0.00325 -0.00830 D28 3.10862 0.00031 0.00000 0.01636 0.01639 3.12501 D29 -3.13267 -0.00031 0.00000 -0.01318 -0.01319 3.13732 D30 -0.01901 0.00002 0.00000 0.00643 0.00645 -0.01256 D31 -0.97257 -0.00080 0.00000 -0.01780 -0.01783 -0.99040 D32 1.04148 -0.00006 0.00000 -0.00892 -0.00890 1.03258 D33 2.15436 -0.00049 0.00000 -0.00737 -0.00739 2.14697 D34 -2.11477 0.00024 0.00000 0.00151 0.00153 -2.11324 D35 3.12937 0.00032 0.00000 0.01061 0.01061 3.13998 D36 1.00694 0.00002 0.00000 0.00206 0.00206 1.00900 D37 -1.01503 0.00015 0.00000 0.00369 0.00370 -1.01133 D38 0.01711 -0.00004 0.00000 -0.01003 -0.01004 0.00707 D39 -2.10532 -0.00035 0.00000 -0.01858 -0.01859 -2.12391 D40 2.15589 -0.00021 0.00000 -0.01695 -0.01695 2.13895 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.030875 0.001800 NO RMS Displacement 0.007874 0.001200 NO Predicted change in Energy=-5.733763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.788123 -0.037291 0.003520 2 8 0 2.518176 -0.055523 1.252002 3 8 0 2.529569 -0.044364 -1.238351 4 6 0 -3.141519 -0.660381 0.003113 5 6 0 -1.944066 -1.390095 0.008330 6 6 0 -1.900067 1.427222 -0.005796 7 6 0 -3.119734 0.735329 -0.003647 8 1 0 -4.093389 -1.190261 0.002099 9 1 0 -1.966277 -2.478200 0.022331 10 1 0 -1.888585 2.515620 -0.005004 11 1 0 -4.054584 1.294664 -0.004769 12 6 0 -0.728254 -0.709611 -0.003139 13 6 0 -0.705947 0.709158 -0.005217 14 6 0 0.607635 -1.369398 -0.008452 15 6 0 0.649450 1.329233 0.004493 16 1 0 0.733977 -2.054062 0.855050 17 1 0 0.733193 -2.029230 -0.892541 18 1 0 0.788134 1.993601 0.882936 19 1 0 0.795567 2.002620 -0.865932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446380 0.000000 3 O 1.446387 2.490404 0.000000 4 C 4.968865 5.827326 5.837974 0.000000 5 C 3.969803 4.820727 4.835143 1.402285 0.000000 6 C 3.968329 4.827159 4.827673 2.428862 2.817695 7 C 4.968305 5.829934 5.834984 1.395896 2.428943 8 H 5.993457 6.823686 6.834864 1.089417 2.158602 9 H 4.478159 5.243260 5.265501 2.164724 1.088422 10 H 4.476115 5.254558 5.253070 3.414219 3.906131 11 H 5.992612 6.826687 6.831236 2.157765 3.415024 12 C 2.604652 3.541542 3.547071 2.413776 1.393337 13 C 2.603392 3.544052 3.543582 2.794229 2.437208 14 C 1.779945 2.639163 2.638597 3.815626 2.551840 15 C 1.778754 2.639311 2.639370 4.281357 3.757803 16 H 2.429751 2.708338 3.412530 4.205664 2.886122 17 H 2.425619 3.417711 2.699304 4.205869 2.896166 18 H 2.428554 2.707059 3.418443 4.822850 4.436130 19 H 2.429475 3.418914 2.708431 4.831921 4.447520 6 7 8 9 10 6 C 0.000000 7 C 1.402251 0.000000 8 H 3.414958 2.157761 0.000000 9 H 3.906084 3.414367 2.486725 0.000000 10 H 1.088459 2.164525 4.312165 4.994499 0.000000 11 H 2.158591 1.089404 2.485238 4.312338 2.486421 12 C 2.437050 2.794106 3.399292 2.158994 3.427607 13 C 1.393391 2.413930 3.883634 3.427599 2.159152 14 C 3.756283 4.280559 4.704448 2.802751 4.617845 15 C 2.551421 3.815697 5.370511 4.619404 2.801647 16 H 4.449560 4.834165 4.977664 2.857391 5.338494 17 H 4.434798 4.824724 4.979974 2.885429 5.321381 18 H 2.887396 4.200085 5.894245 5.322069 2.868059 19 H 2.887449 4.204658 5.903377 5.338027 2.865141 11 12 13 14 15 11 H 0.000000 12 C 3.883503 0.000000 13 C 3.399439 1.418946 0.000000 14 C 5.369686 1.489948 2.458842 0.000000 15 C 4.704171 2.460694 1.490533 2.698987 0.000000 16 H 5.906232 2.163828 3.232464 1.109217 3.489596 17 H 5.895695 2.160615 3.218266 1.110295 3.477206 18 H 4.972771 3.223650 2.161224 3.483808 1.110081 19 H 4.976622 3.228411 2.160652 3.484407 1.110152 16 17 18 19 16 H 0.000000 17 H 1.747767 0.000000 18 H 4.048121 4.397557 0.000000 19 H 4.407066 4.032420 1.748906 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 16 0 1.807132 -0.000721 -0.001221 2 8 0 2.538201 0.009604 -1.249198 3 8 0 2.547781 -0.008241 1.241123 4 6 0 -3.112400 0.697722 -0.002226 5 6 0 -1.903919 1.409039 -0.004787 6 6 0 -1.903038 -1.408648 0.001970 7 6 0 -3.111975 -0.698170 0.000883 8 1 0 -4.056052 1.242100 -0.000410 9 1 0 -1.909471 2.497390 -0.015946 10 1 0 -1.908208 -2.497089 -0.001672 11 1 0 -4.055274 -1.243137 -0.000041 12 6 0 -0.698668 0.710005 0.005647 13 6 0 -0.698072 -0.708940 0.004014 14 6 0 0.647155 1.349258 0.013519 15 6 0 0.647687 -1.349655 -0.006485 16 1 0 0.784526 2.034164 -0.848104 17 1 0 0.782211 2.004777 0.899414 18 1 0 0.776768 -2.013767 -0.886583 19 1 0 0.782910 -2.027472 0.862259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277545 0.6759445 0.6000504 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 340.9621960609 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000487 -0.000021 0.000094 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101626149226 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 16 0.000137672 -0.000324404 0.000275138 2 8 0.000008835 0.000119005 0.000053744 3 8 -0.000001238 0.000090475 -0.000125742 4 6 0.000022574 0.000025422 -0.000106796 5 6 0.000016040 0.000010186 -0.000305922 6 6 0.000012003 0.000022432 0.000152244 7 6 0.000018855 -0.000065294 -0.000007920 8 1 -0.000002165 0.000009961 0.000235522 9 1 0.000009093 -0.000003807 -0.000261611 10 1 0.000022501 -0.000013859 -0.000103660 11 1 -0.000004448 -0.000009115 -0.000079683 12 6 -0.000116659 -0.000096625 0.000526946 13 6 -0.000349528 0.000277370 0.000468576 14 6 0.000579178 -0.000127081 -0.000576162 15 6 -0.000174168 0.000325632 -0.000486120 16 1 -0.000141094 0.000149436 0.000354361 17 1 -0.000200699 -0.000066814 -0.000047702 18 1 -0.000006147 -0.000149589 0.000052086 19 1 0.000169396 -0.000173332 -0.000017300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579178 RMS 0.000213269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436633 RMS 0.000125702 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.29652 0.00509 0.00703 0.01185 0.01318 Eigenvalues --- 0.01852 0.02049 0.02691 0.03015 0.03042 Eigenvalues --- 0.03215 0.04383 0.04780 0.06933 0.07158 Eigenvalues --- 0.08933 0.09749 0.09858 0.10884 0.10953 Eigenvalues --- 0.11026 0.12741 0.13669 0.14398 0.14970 Eigenvalues --- 0.15646 0.16125 0.16298 0.17676 0.22495 Eigenvalues --- 0.25234 0.25804 0.25932 0.26238 0.26432 Eigenvalues --- 0.26663 0.27462 0.28009 0.28158 0.35714 Eigenvalues --- 0.39458 0.45373 0.46533 0.50729 0.51321 Eigenvalues --- 0.52077 0.53273 0.54078 0.67865 0.74837 Eigenvalues --- 6.23842 Eigenvectors required to have negative eigenvalues: R3 A24 D14 D31 D36 1 0.28483 0.27994 -0.24776 -0.24286 0.22463 D9 D10 A30 D12 D40 1 0.22196 0.20848 0.20378 -0.19266 -0.18322 RFO step: Lambda0=2.425041093D-06 Lambda=-1.42182853D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533947 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73326 0.00005 0.00000 0.00057 0.00057 2.73383 R2 2.73328 0.00011 0.00000 0.00036 0.00036 2.73364 R3 3.36136 0.00018 0.00000 -0.00117 -0.00117 3.36019 R4 2.64993 -0.00001 0.00000 0.00026 0.00026 2.65019 R5 2.63786 -0.00003 0.00000 -0.00039 -0.00039 2.63747 R6 2.05870 0.00000 0.00000 0.00003 0.00003 2.05873 R7 2.05682 0.00000 0.00000 -0.00002 -0.00002 2.05680 R8 2.63303 -0.00005 0.00000 -0.00046 -0.00046 2.63256 R9 2.64987 0.00001 0.00000 0.00032 0.00031 2.65019 R10 2.05689 -0.00001 0.00000 -0.00007 -0.00007 2.05682 R11 2.63313 -0.00006 0.00000 -0.00059 -0.00059 2.63254 R12 2.05868 0.00000 0.00000 0.00005 0.00005 2.05872 R13 2.68142 0.00012 0.00000 0.00093 0.00093 2.68235 R14 2.81559 0.00023 0.00000 0.00095 0.00095 2.81654 R15 2.81670 0.00007 0.00000 0.00040 0.00040 2.81710 R16 2.09612 0.00017 0.00000 0.00142 0.00142 2.09753 R17 2.09815 0.00005 0.00000 0.00052 0.00052 2.09868 R18 2.09775 -0.00005 0.00000 0.00019 0.00019 2.09794 R19 2.09788 -0.00007 0.00000 -0.00019 -0.00019 2.09769 A1 2.07410 0.00015 0.00000 -0.00078 -0.00078 2.07332 A2 1.90956 -0.00020 0.00000 -0.00099 -0.00099 1.90858 A3 1.90962 -0.00021 0.00000 -0.00056 -0.00056 1.90906 A4 2.10249 0.00003 0.00000 0.00019 0.00018 2.10268 A5 2.08635 0.00000 0.00000 -0.00016 -0.00016 2.08619 A6 2.09434 -0.00002 0.00000 -0.00003 -0.00003 2.09431 A7 2.09768 0.00001 0.00000 -0.00012 -0.00012 2.09756 A8 2.08399 0.00000 0.00000 -0.00019 -0.00019 2.08379 A9 2.10152 -0.00001 0.00000 0.00031 0.00031 2.10183 A10 2.09736 0.00005 0.00000 0.00018 0.00018 2.09754 A11 2.08418 -0.00005 0.00000 -0.00039 -0.00039 2.08379 A12 2.10165 0.00000 0.00000 0.00021 0.00021 2.10186 A13 2.10242 0.00002 0.00000 0.00023 0.00022 2.10264 A14 2.09437 -0.00002 0.00000 -0.00007 -0.00007 2.09429 A15 2.08640 0.00000 0.00000 -0.00016 -0.00016 2.08623 A16 2.09677 -0.00005 0.00000 -0.00008 -0.00008 2.09668 A17 2.17259 -0.00009 0.00000 0.00020 0.00020 2.17280 A18 2.01382 0.00014 0.00000 -0.00011 -0.00011 2.01371 A19 2.09647 0.00006 0.00000 0.00030 0.00029 2.09677 A20 2.17112 0.00013 0.00000 0.00134 0.00134 2.17246 A21 2.01556 -0.00019 0.00000 -0.00161 -0.00161 2.01395 A22 1.95269 -0.00044 0.00000 -0.00352 -0.00353 1.94917 A23 1.94700 -0.00024 0.00000 -0.00147 -0.00148 1.94552 A24 1.81334 0.00028 0.00000 -0.00288 -0.00289 1.81045 A25 1.83642 0.00021 0.00000 0.00122 0.00122 1.83764 A26 1.96086 -0.00023 0.00000 -0.00060 -0.00060 1.96026 A27 1.96201 -0.00009 0.00000 0.00097 0.00097 1.96298 A28 1.94737 -0.00009 0.00000 0.00004 0.00004 1.94741 A29 1.94649 0.00007 0.00000 -0.00060 -0.00060 1.94589 A30 1.81418 0.00012 0.00000 -0.00107 -0.00107 1.81311 D1 -1.99203 0.00000 0.00000 0.00175 0.00175 -1.99028 D2 0.13019 -0.00010 0.00000 0.00225 0.00225 0.13244 D3 2.16935 -0.00016 0.00000 0.00114 0.00114 2.17049 D4 1.99100 0.00013 0.00000 0.00400 0.00400 1.99500 D5 -2.16996 0.00003 0.00000 0.00450 0.00450 -2.16546 D6 -0.13080 -0.00004 0.00000 0.00339 0.00338 -0.12742 D7 3.13230 0.00016 0.00000 -0.00105 -0.00105 3.13126 D8 -0.00812 0.00013 0.00000 -0.00006 -0.00005 -0.00817 D9 -0.01168 0.00016 0.00000 -0.00415 -0.00415 -0.01583 D10 3.13109 0.00013 0.00000 -0.00316 -0.00316 3.12793 D11 0.00040 -0.00004 0.00000 0.00623 0.00623 0.00663 D12 -3.13852 -0.00009 0.00000 0.00991 0.00991 -3.12861 D13 -3.13879 -0.00004 0.00000 0.00935 0.00935 -3.12944 D14 0.00548 -0.00009 0.00000 0.01303 0.01303 0.01850 D15 0.01200 -0.00013 0.00000 -0.00574 -0.00574 0.00625 D16 -3.13401 0.00004 0.00000 -0.00003 -0.00003 -3.13404 D17 -3.12842 -0.00016 0.00000 -0.00475 -0.00475 -3.13317 D18 0.00876 0.00001 0.00000 0.00097 0.00097 0.00973 D19 -3.13514 -0.00009 0.00000 -0.00832 -0.00832 3.13972 D20 0.00379 -0.00004 0.00000 -0.01198 -0.01198 -0.00820 D21 0.00337 -0.00005 0.00000 -0.00647 -0.00647 -0.00310 D22 -3.14088 0.00000 0.00000 -0.01013 -0.01013 3.13217 D23 0.00054 0.00005 0.00000 0.00065 0.00065 0.00120 D24 -3.13199 -0.00007 0.00000 -0.00398 -0.00398 -3.13597 D25 3.13905 0.00009 0.00000 0.00251 0.00251 3.14156 D26 0.00652 -0.00003 0.00000 -0.00213 -0.00213 0.00439 D27 -0.00830 0.00004 0.00000 0.00547 0.00547 -0.00282 D28 3.12501 0.00015 0.00000 0.00972 0.00972 3.13473 D29 3.13732 -0.00011 0.00000 0.00026 0.00026 3.13758 D30 -0.01256 -0.00001 0.00000 0.00450 0.00450 -0.00805 D31 -0.99040 -0.00021 0.00000 -0.00754 -0.00754 -0.99794 D32 1.03258 -0.00029 0.00000 -0.01430 -0.01430 1.01828 D33 2.14697 -0.00005 0.00000 -0.00206 -0.00207 2.14490 D34 -2.11324 -0.00013 0.00000 -0.00883 -0.00883 -2.12207 D35 3.13998 -0.00016 0.00000 0.00125 0.00125 3.14122 D36 1.00900 0.00004 0.00000 0.00117 0.00117 1.01017 D37 -1.01133 -0.00010 0.00000 0.00286 0.00286 -1.00847 D38 0.00707 -0.00027 0.00000 -0.00320 -0.00320 0.00387 D39 -2.12391 -0.00008 0.00000 -0.00327 -0.00327 -2.12718 D40 2.13895 -0.00021 0.00000 -0.00159 -0.00159 2.13736 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.024009 0.001800 NO RMS Displacement 0.005341 0.001200 NO Predicted change in Energy=-5.908998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.788253 -0.037548 0.002059 2 8 0 2.519381 -0.052552 1.250304 3 8 0 2.529903 -0.044229 -1.239917 4 6 0 -3.141161 -0.660440 -0.000675 5 6 0 -1.943521 -1.390109 0.004400 6 6 0 -1.900338 1.427697 -0.002952 7 6 0 -3.119790 0.735088 -0.000348 8 1 0 -4.092868 -1.190563 -0.010103 9 1 0 -1.965766 -2.478251 0.013846 10 1 0 -1.889228 2.516061 -0.004446 11 1 0 -4.054832 1.294088 0.007936 12 6 0 -0.728111 -0.709326 -0.000130 13 6 0 -0.706394 0.709947 -0.002119 14 6 0 0.608581 -1.368624 -0.004805 15 6 0 0.649964 1.328492 0.002261 16 1 0 0.732126 -2.051227 0.861693 17 1 0 0.730030 -2.035091 -0.884831 18 1 0 0.791818 1.995255 0.878510 19 1 0 0.793354 2.000361 -0.869657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446683 0.000000 3 O 1.446580 2.490257 0.000000 4 C 4.968613 5.828911 5.837500 0.000000 5 C 3.969327 4.822741 4.834381 1.402421 0.000000 6 C 3.968964 4.826563 4.829460 2.428983 2.818146 7 C 4.968486 5.829644 5.836342 1.395691 2.429010 8 H 5.993094 6.826824 6.832834 1.089434 2.158639 9 H 4.477703 5.246845 5.263784 2.164763 1.088410 10 H 4.477145 5.254332 5.254540 3.414309 3.906557 11 H 5.992906 6.824748 6.834249 2.157556 3.415049 12 C 2.604491 3.541347 3.548814 2.413545 1.393093 13 C 2.604233 3.543388 3.546061 2.793931 2.437368 14 C 1.778605 2.637898 2.640266 3.816032 2.552209 15 C 1.778135 2.638108 2.638473 4.281178 3.757255 16 H 2.430900 2.709244 3.417134 4.204796 2.886367 17 H 2.428289 3.419216 2.707242 4.202085 2.890434 18 H 2.427620 2.704851 3.415870 4.826386 4.439239 19 H 2.429565 3.418751 2.707959 4.828602 4.444069 6 7 8 9 10 6 C 0.000000 7 C 1.402418 0.000000 8 H 3.415044 2.157570 0.000000 9 H 3.906532 3.414310 2.486619 0.000000 10 H 1.088422 2.164755 4.312206 4.994931 0.000000 11 H 2.158660 1.089428 2.485008 4.312165 2.486606 12 C 2.437415 2.794004 3.399012 2.158953 3.428022 13 C 1.393078 2.413527 3.883324 3.427955 2.158969 14 C 3.756873 4.280931 4.704822 2.803369 4.618423 15 C 2.552237 3.816173 5.370312 4.618817 2.803188 16 H 4.447515 4.831554 4.978085 2.860037 5.336835 17 H 4.437054 4.824657 4.973804 2.875992 5.324338 18 H 2.889083 4.202510 5.899087 5.325802 2.870341 19 H 2.887058 4.203488 5.898813 5.333975 2.865447 11 12 13 14 15 11 H 0.000000 12 C 3.883401 0.000000 13 C 3.399022 1.419441 0.000000 14 C 5.370067 1.490450 2.459599 0.000000 15 C 4.704925 2.460040 1.490747 2.697443 0.000000 16 H 5.902118 2.162343 3.231036 1.109967 3.488247 17 H 5.897064 2.160214 3.221449 1.110573 3.479516 18 H 4.973887 3.224431 2.161519 3.482745 1.110184 19 H 4.977338 3.226970 2.160333 3.483127 1.110050 16 17 18 19 16 H 0.000000 17 H 1.746600 0.000000 18 H 4.046957 4.399646 0.000000 19 H 4.406437 4.035978 1.748175 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 16 0 1.807026 0.000113 -0.000324 2 8 0 2.538846 0.005544 -1.248242 3 8 0 2.548147 -0.005918 1.241971 4 6 0 -3.112398 0.697526 0.001082 5 6 0 -1.903851 1.408993 -0.002609 6 6 0 -1.903317 -1.409150 0.001370 7 6 0 -3.112147 -0.698164 -0.000915 8 1 0 -4.055978 1.241979 0.010748 9 1 0 -1.909623 2.497357 -0.010756 10 1 0 -1.908679 -2.497559 0.001559 11 1 0 -4.055537 -1.242940 -0.010265 12 6 0 -0.698884 0.709890 0.001613 13 6 0 -0.698648 -0.709550 0.001903 14 6 0 0.647629 1.348879 0.007645 15 6 0 0.648197 -1.348544 -0.002649 16 1 0 0.781870 2.030570 -0.857979 17 1 0 0.778763 2.012378 0.888523 18 1 0 0.780329 -2.016329 -0.879640 19 1 0 0.781020 -2.023550 0.868520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5281167 0.6758486 0.5999793 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 340.9554291273 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000674 0.000021 -0.000021 Ang= 0.08 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) = -0.101625220280 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 16 0.000671613 -0.000097139 0.000396202 2 8 -0.000043339 0.000020809 -0.000070998 3 8 -0.000196662 -0.000120424 -0.000040431 4 6 -0.000015695 -0.000034816 -0.000248253 5 6 0.000000854 -0.000007561 -0.000114049 6 6 -0.000009769 0.000010829 0.000196736 7 6 -0.000014645 0.000025867 0.000240666 8 1 -0.000003328 0.000002052 0.000436634 9 1 0.000005332 -0.000005315 -0.000263525 10 1 0.000009085 -0.000000207 0.000038758 11 1 -0.000002476 0.000000907 -0.000396015 12 6 0.000050134 0.000256567 0.000122159 13 6 0.000088995 -0.000166976 0.000203330 14 6 -0.000287771 -0.000865024 -0.000429488 15 6 -0.000604702 0.000667874 -0.000240705 16 1 0.000114612 0.000415127 0.000222923 17 1 0.000048852 0.000235865 -0.000024379 18 1 -0.000024688 -0.000158195 0.000075296 19 1 0.000213598 -0.000180239 -0.000104860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865024 RMS 0.000255875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000427423 RMS 0.000141697 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 15 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.35029 0.00113 0.00597 0.01124 0.01336 Eigenvalues --- 0.01865 0.02571 0.02735 0.02814 0.03019 Eigenvalues --- 0.03210 0.04509 0.04850 0.06629 0.07067 Eigenvalues --- 0.08901 0.09506 0.09871 0.10883 0.10951 Eigenvalues --- 0.11025 0.12229 0.13582 0.14003 0.14969 Eigenvalues --- 0.15648 0.16122 0.16297 0.17668 0.22487 Eigenvalues --- 0.25234 0.25765 0.25847 0.26212 0.26432 Eigenvalues --- 0.26652 0.27415 0.27984 0.28157 0.35683 Eigenvalues --- 0.39384 0.45341 0.46500 0.50690 0.51264 Eigenvalues --- 0.52069 0.53272 0.54078 0.67869 0.74843 Eigenvalues --- 6.32155 Eigenvectors required to have negative eigenvalues: R3 A24 D14 D9 D31 1 -0.29216 -0.25797 0.22690 -0.22037 0.22016 D36 A30 D10 A22 D40 1 -0.21814 -0.20762 -0.20623 0.19236 0.19121 RFO step: Lambda0=1.857023736D-06 Lambda=-1.22963837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00468702 RMS(Int)= 0.00001574 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73383 -0.00008 0.00000 -0.00061 -0.00061 2.73322 R2 2.73364 -0.00007 0.00000 -0.00065 -0.00065 2.73299 R3 3.36019 0.00043 0.00000 0.00066 0.00066 3.36084 R4 2.65019 -0.00001 0.00000 -0.00057 -0.00057 2.64962 R5 2.63747 0.00000 0.00000 0.00080 0.00080 2.63827 R6 2.05873 0.00000 0.00000 -0.00005 -0.00005 2.05868 R7 2.05680 0.00000 0.00000 0.00010 0.00010 2.05689 R8 2.63256 0.00003 0.00000 0.00089 0.00089 2.63346 R9 2.65019 0.00001 0.00000 -0.00060 -0.00060 2.64958 R10 2.05682 0.00000 0.00000 0.00008 0.00008 2.05690 R11 2.63254 0.00004 0.00000 0.00090 0.00091 2.63344 R12 2.05872 0.00000 0.00000 -0.00009 -0.00009 2.05863 R13 2.68235 0.00001 0.00000 -0.00171 -0.00171 2.68064 R14 2.81654 -0.00002 0.00000 -0.00155 -0.00155 2.81499 R15 2.81710 0.00007 0.00000 -0.00033 -0.00033 2.81677 R16 2.09753 -0.00007 0.00000 -0.00120 -0.00120 2.09633 R17 2.09868 -0.00012 0.00000 -0.00196 -0.00196 2.09672 R18 2.09794 -0.00004 0.00000 -0.00023 -0.00023 2.09771 R19 2.09769 0.00000 0.00000 0.00035 0.00035 2.09804 A1 2.07332 0.00009 0.00000 0.00209 0.00208 2.07541 A2 1.90858 0.00001 0.00000 0.00055 0.00055 1.90912 A3 1.90906 0.00002 0.00000 0.00124 0.00124 1.91030 A4 2.10268 -0.00003 0.00000 -0.00027 -0.00027 2.10241 A5 2.08619 0.00002 0.00000 0.00037 0.00037 2.08656 A6 2.09431 0.00001 0.00000 -0.00011 -0.00011 2.09420 A7 2.09756 -0.00002 0.00000 0.00037 0.00037 2.09793 A8 2.08379 0.00004 0.00000 0.00051 0.00051 2.08430 A9 2.10183 -0.00003 0.00000 -0.00088 -0.00088 2.10095 A10 2.09754 -0.00002 0.00000 -0.00005 -0.00005 2.09749 A11 2.08379 0.00006 0.00000 0.00036 0.00035 2.08414 A12 2.10186 -0.00004 0.00000 -0.00031 -0.00032 2.10154 A13 2.10264 -0.00001 0.00000 -0.00040 -0.00041 2.10224 A14 2.09429 0.00001 0.00000 -0.00001 -0.00001 2.09429 A15 2.08623 0.00001 0.00000 0.00040 0.00040 2.08664 A16 2.09668 0.00001 0.00000 -0.00034 -0.00034 2.09634 A17 2.17280 -0.00017 0.00000 -0.00053 -0.00053 2.17226 A18 2.01371 0.00016 0.00000 0.00087 0.00087 2.01457 A19 2.09677 -0.00007 0.00000 0.00012 0.00013 2.09689 A20 2.17246 -0.00024 0.00000 -0.00196 -0.00196 2.17050 A21 2.01395 0.00031 0.00000 0.00184 0.00184 2.01579 A22 1.94917 0.00002 0.00000 0.00291 0.00288 1.95205 A23 1.94552 0.00011 0.00000 0.00528 0.00525 1.95078 A24 1.81045 0.00029 0.00000 0.00794 0.00790 1.81835 A25 1.83764 0.00029 0.00000 -0.00140 -0.00140 1.83624 A26 1.96026 -0.00030 0.00000 0.00011 0.00011 1.96037 A27 1.96298 -0.00010 0.00000 0.00017 0.00016 1.96314 A28 1.94741 -0.00005 0.00000 0.00147 0.00147 1.94887 A29 1.94589 -0.00001 0.00000 -0.00180 -0.00180 1.94409 A30 1.81311 0.00016 0.00000 0.00149 0.00149 1.81460 D1 -1.99028 0.00002 0.00000 0.00443 0.00443 -1.98585 D2 0.13244 -0.00002 0.00000 0.00537 0.00537 0.13782 D3 2.17049 -0.00009 0.00000 0.00746 0.00746 2.17795 D4 1.99500 -0.00011 0.00000 0.00027 0.00027 1.99527 D5 -2.16546 -0.00016 0.00000 0.00122 0.00122 -2.16425 D6 -0.12742 -0.00023 0.00000 0.00330 0.00330 -0.12412 D7 3.13126 0.00017 0.00000 -0.00171 -0.00171 3.12955 D8 -0.00817 0.00012 0.00000 -0.00296 -0.00296 -0.01114 D9 -0.01583 0.00021 0.00000 -0.00277 -0.00277 -0.01860 D10 3.12793 0.00016 0.00000 -0.00402 -0.00402 3.12390 D11 0.00663 -0.00012 0.00000 0.00360 0.00359 0.01022 D12 -3.12861 -0.00022 0.00000 0.00513 0.00513 -3.12348 D13 -3.12944 -0.00016 0.00000 0.00466 0.00466 -3.12479 D14 0.01850 -0.00025 0.00000 0.00619 0.00619 0.02470 D15 0.00625 -0.00003 0.00000 0.00181 0.00181 0.00807 D16 -3.13404 0.00006 0.00000 -0.00452 -0.00452 -3.13855 D17 -3.13317 -0.00009 0.00000 0.00056 0.00056 -3.13261 D18 0.00973 0.00000 0.00000 -0.00578 -0.00577 0.00395 D19 3.13972 0.00002 0.00000 0.00180 0.00180 3.14152 D20 -0.00820 0.00011 0.00000 0.00027 0.00027 -0.00792 D21 -0.00310 0.00003 0.00000 -0.00303 -0.00303 -0.00613 D22 3.13217 0.00012 0.00000 -0.00456 -0.00456 3.12761 D23 0.00120 0.00006 0.00000 0.00188 0.00188 0.00308 D24 -3.13597 -0.00002 0.00000 -0.00057 -0.00057 -3.13654 D25 3.14156 0.00007 0.00000 -0.00296 -0.00296 3.13860 D26 0.00439 -0.00001 0.00000 -0.00542 -0.00542 -0.00102 D27 -0.00282 -0.00006 0.00000 -0.00130 -0.00130 -0.00412 D28 3.13473 0.00002 0.00000 0.00093 0.00094 3.13567 D29 3.13758 -0.00014 0.00000 0.00448 0.00448 -3.14113 D30 -0.00805 -0.00007 0.00000 0.00671 0.00672 -0.00134 D31 -0.99794 -0.00039 0.00000 -0.00735 -0.00736 -1.00530 D32 1.01828 0.00005 0.00000 0.00767 0.00769 1.02597 D33 2.14490 -0.00030 0.00000 -0.01341 -0.01343 2.13148 D34 -2.12207 0.00013 0.00000 0.00161 0.00163 -2.12044 D35 3.14122 -0.00026 0.00000 -0.00392 -0.00393 3.13730 D36 1.01017 -0.00004 0.00000 -0.00400 -0.00400 1.00617 D37 -1.00847 -0.00020 0.00000 -0.00564 -0.00564 -1.01411 D38 0.00387 -0.00034 0.00000 -0.00627 -0.00627 -0.00241 D39 -2.12718 -0.00012 0.00000 -0.00635 -0.00635 -2.13353 D40 2.13736 -0.00028 0.00000 -0.00799 -0.00799 2.12937 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.017177 0.001800 NO RMS Displacement 0.004684 0.001200 NO Predicted change in Energy=-5.214930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.787965 -0.037297 0.003711 2 8 0 2.515239 -0.052205 1.253833 3 8 0 2.530433 -0.049381 -1.237336 4 6 0 -3.141690 -0.660268 -0.002216 5 6 0 -1.944452 -1.390027 0.001235 6 6 0 -1.899912 1.427078 -0.001265 7 6 0 -3.119671 0.735664 0.002667 8 1 0 -4.093658 -1.189798 -0.014969 9 1 0 -1.966509 -2.478238 0.008735 10 1 0 -1.887913 2.515471 0.002505 11 1 0 -4.054373 1.295018 0.017025 12 6 0 -0.728149 -0.709875 -0.003914 13 6 0 -0.705917 0.708485 -0.002671 14 6 0 0.607001 -1.370461 -0.004732 15 6 0 0.649380 1.328940 -0.000566 16 1 0 0.734305 -2.045037 0.866681 17 1 0 0.737005 -2.034623 -0.883967 18 1 0 0.791839 1.999202 0.872755 19 1 0 0.790478 1.996382 -0.876487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446359 0.000000 3 O 1.446237 2.491217 0.000000 4 C 4.968866 5.826513 5.837096 0.000000 5 C 3.969990 4.821578 4.832802 1.402120 0.000000 6 C 3.967979 4.822563 4.830710 2.428792 2.817459 7 C 4.968135 5.825664 5.837600 1.396115 2.428931 8 H 5.993505 6.825064 6.831787 1.089406 2.158574 9 H 4.478202 5.246139 5.260658 2.164760 1.088461 10 H 4.475344 5.248479 5.257133 3.414279 3.905908 11 H 5.992342 6.819421 6.836703 2.157893 3.414891 12 C 2.604467 3.540342 3.546256 2.414052 1.393566 13 C 2.603014 3.540240 3.545803 2.794008 2.436748 14 C 1.781031 2.638779 2.638968 3.815373 2.551535 15 C 1.778482 2.638657 2.639646 4.281258 3.757759 16 H 2.426094 2.700554 3.411100 4.206650 2.890289 17 H 2.425242 3.415009 2.698599 4.208398 2.896428 18 H 2.427928 2.706215 3.416414 4.828148 4.442264 19 H 2.430141 3.421955 2.709761 4.825359 4.440496 6 7 8 9 10 6 C 0.000000 7 C 1.402099 0.000000 8 H 3.414784 2.157861 0.000000 9 H 3.905897 3.414526 2.487047 0.000000 10 H 1.088466 2.164473 4.312150 4.994332 0.000000 11 H 2.158582 1.089381 2.485332 4.312390 2.486618 12 C 2.437131 2.794460 3.399574 2.158890 3.427529 13 C 1.393558 2.413913 3.883352 3.427015 2.159245 14 C 3.756442 4.280643 4.704141 2.801840 4.617913 15 C 2.551181 3.815459 5.370350 4.619261 2.801021 16 H 4.443873 4.830315 4.981763 2.866728 5.331140 17 H 4.440256 4.830586 4.980381 2.881441 5.327231 18 H 2.887345 4.201605 5.901343 5.329398 2.864426 19 H 2.885883 4.201379 5.894806 5.329805 2.866331 11 12 13 14 15 11 H 0.000000 12 C 3.883787 0.000000 13 C 3.399495 1.418535 0.000000 14 C 5.369699 1.489631 2.458816 0.000000 15 C 4.703908 2.460562 1.490570 2.699737 0.000000 16 H 5.899942 2.163183 3.226747 1.109333 3.484688 17 H 5.903863 2.162435 3.222321 1.109535 3.478740 18 H 4.971310 3.227694 2.162312 3.486944 1.110061 19 H 4.976229 3.223575 2.159034 3.482708 1.110237 16 17 18 19 16 H 0.000000 17 H 1.750682 0.000000 18 H 4.044653 4.400094 0.000000 19 H 4.401688 4.031367 1.749245 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 16 0 1.807214 -0.001246 -0.001115 2 8 0 2.535524 0.001349 -1.250719 3 8 0 2.548893 0.000426 1.240461 4 6 0 -3.112228 0.697840 0.000701 5 6 0 -1.903852 1.409006 -0.002496 6 6 0 -1.902858 -1.408448 0.002418 7 6 0 -3.111782 -0.698270 -0.002986 8 1 0 -4.055907 1.242029 0.012313 9 1 0 -1.909083 2.497421 -0.010934 10 1 0 -1.907678 -2.496900 -0.000422 11 1 0 -4.055007 -1.243124 -0.017550 12 6 0 -0.698210 0.710142 0.004112 13 6 0 -0.697900 -0.708393 0.004085 14 6 0 0.646989 1.350017 0.005342 15 6 0 0.647647 -1.349720 0.003490 16 1 0 0.785325 2.021797 -0.866549 17 1 0 0.786614 2.012843 0.884110 18 1 0 0.780353 -2.022852 -0.869159 19 1 0 0.777787 -2.018512 0.880079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273539 0.6760646 0.6001755 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 340.9743133700 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001049 -0.000105 0.000047 Ang= 0.12 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) = -0.101615809485 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 16 -0.000131029 -0.000532728 0.000153740 2 8 0.000144348 0.000157091 0.000003583 3 8 0.000110229 0.000170561 -0.000117055 4 6 0.000028494 0.000114964 -0.000320694 5 6 0.000077252 -0.000038219 -0.000365430 6 6 0.000012565 0.000002099 0.000625232 7 6 0.000031864 -0.000161562 0.000230201 8 1 -0.000004940 0.000001420 0.000564738 9 1 -0.000012054 0.000004359 -0.000251405 10 1 0.000021987 -0.000021333 -0.000102505 11 1 -0.000011780 -0.000002714 -0.000524802 12 6 -0.000429118 -0.000415839 0.000575911 13 6 -0.000345189 0.000530500 -0.000102540 14 6 0.001255893 0.000616669 -0.000132110 15 6 -0.000214546 0.000401502 -0.000342293 16 1 -0.000371283 -0.000231035 0.000146194 17 1 -0.000394732 -0.000285648 -0.000093587 18 1 -0.000074476 -0.000153063 0.000039926 19 1 0.000306515 -0.000157024 0.000012897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255893 RMS 0.000319835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633258 RMS 0.000181159 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.29825 -0.01369 0.00486 0.01149 0.01482 Eigenvalues --- 0.02065 0.02600 0.02666 0.03018 0.03086 Eigenvalues --- 0.03235 0.04606 0.05220 0.06915 0.07131 Eigenvalues --- 0.08908 0.09486 0.09890 0.10883 0.10951 Eigenvalues --- 0.11026 0.12419 0.13566 0.13911 0.14966 Eigenvalues --- 0.15652 0.16120 0.16298 0.17803 0.22495 Eigenvalues --- 0.25236 0.25675 0.25834 0.26198 0.26433 Eigenvalues --- 0.26649 0.27386 0.27972 0.28156 0.35678 Eigenvalues --- 0.39354 0.45330 0.46472 0.50682 0.51249 Eigenvalues --- 0.52067 0.53272 0.54079 0.67871 0.74852 Eigenvalues --- 6.35495 Eigenvectors required to have negative eigenvalues: R3 A24 D40 A30 D9 1 0.31002 0.28951 -0.22546 0.21862 0.20862 D14 D31 A27 D10 A22 1 -0.20083 -0.19499 -0.19354 0.19053 -0.18414 RFO step: Lambda0=3.157302014D-06 Lambda=-1.36851106D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12746836 RMS(Int)= 0.00648068 Iteration 2 RMS(Cart)= 0.01012176 RMS(Int)= 0.00082610 Iteration 3 RMS(Cart)= 0.00004660 RMS(Int)= 0.00082542 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00082542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73322 0.00007 0.00000 0.00829 0.00829 2.74152 R2 2.73299 0.00016 0.00000 0.00871 0.00871 2.74171 R3 3.36084 0.00024 0.00000 -0.02051 -0.02051 3.34033 R4 2.64962 -0.00001 0.00000 0.00440 0.00441 2.65403 R5 2.63827 -0.00009 0.00000 -0.00810 -0.00807 2.63021 R6 2.05868 0.00000 0.00000 0.00056 0.00056 2.05924 R7 2.05689 -0.00001 0.00000 -0.00075 -0.00075 2.05614 R8 2.63346 -0.00008 0.00000 -0.00967 -0.00970 2.62376 R9 2.64958 0.00003 0.00000 0.00576 0.00581 2.65539 R10 2.05690 -0.00002 0.00000 -0.00162 -0.00162 2.05528 R11 2.63344 -0.00009 0.00000 -0.00919 -0.00919 2.62425 R12 2.05863 0.00000 0.00000 0.00103 0.00103 2.05966 R13 2.68064 0.00032 0.00000 0.01933 0.01928 2.69992 R14 2.81499 0.00039 0.00000 0.02224 0.02224 2.83724 R15 2.81677 0.00008 0.00000 0.00498 0.00498 2.82174 R16 2.09633 0.00021 0.00000 0.02545 0.02545 2.12178 R17 2.09672 0.00020 0.00000 0.01029 0.01029 2.10701 R18 2.09771 -0.00007 0.00000 -0.00300 -0.00300 2.09471 R19 2.09804 -0.00007 0.00000 0.00302 0.00302 2.10107 A1 2.07541 0.00004 0.00000 -0.01670 -0.01716 2.05825 A2 1.90912 -0.00013 0.00000 -0.00156 -0.00181 1.90731 A3 1.91030 -0.00030 0.00000 -0.02291 -0.02317 1.88714 A4 2.10241 0.00005 0.00000 0.00283 0.00107 2.10348 A5 2.08656 -0.00002 0.00000 -0.00222 -0.00158 2.08497 A6 2.09420 -0.00003 0.00000 -0.00081 -0.00019 2.09401 A7 2.09793 0.00000 0.00000 -0.00071 0.00011 2.09805 A8 2.08430 -0.00003 0.00000 -0.00580 -0.00744 2.07686 A9 2.10095 0.00003 0.00000 0.00651 0.00733 2.10828 A10 2.09749 0.00006 0.00000 0.00290 0.00357 2.10106 A11 2.08414 -0.00006 0.00000 -0.00532 -0.00698 2.07716 A12 2.10154 0.00001 0.00000 0.00256 0.00323 2.10477 A13 2.10224 0.00006 0.00000 0.00499 0.00327 2.10551 A14 2.09429 -0.00004 0.00000 -0.00219 -0.00160 2.09268 A15 2.08664 -0.00002 0.00000 -0.00303 -0.00243 2.08421 A16 2.09634 -0.00003 0.00000 0.00381 0.00205 2.09838 A17 2.17226 -0.00010 0.00000 0.00536 0.00611 2.17838 A18 2.01457 0.00013 0.00000 -0.00926 -0.00850 2.00607 A19 2.09689 0.00001 0.00000 -0.00084 -0.00250 2.09439 A20 2.17050 0.00024 0.00000 0.02252 0.02334 2.19384 A21 2.01579 -0.00025 0.00000 -0.02167 -0.02085 1.99494 A22 1.95205 -0.00063 0.00000 -0.07727 -0.07901 1.87304 A23 1.95078 -0.00061 0.00000 -0.02993 -0.03154 1.91924 A24 1.81835 0.00013 0.00000 -0.03158 -0.03559 1.78276 A25 1.83624 0.00012 0.00000 0.01937 0.01887 1.85511 A26 1.96037 -0.00004 0.00000 0.03859 0.03820 1.99857 A27 1.96314 -0.00026 0.00000 -0.03496 -0.03473 1.92842 A28 1.94887 -0.00014 0.00000 0.00392 0.00297 1.95185 A29 1.94409 0.00022 0.00000 0.00300 0.00314 1.94722 A30 1.81460 0.00009 0.00000 -0.03010 -0.02977 1.78483 D1 -1.98585 -0.00007 0.00000 0.05295 0.05266 -1.93318 D2 0.13782 -0.00018 0.00000 0.09245 0.09305 0.23086 D3 2.17795 -0.00027 0.00000 0.05665 0.05670 2.23464 D4 1.99527 0.00023 0.00000 0.09435 0.09382 2.08910 D5 -2.16425 0.00011 0.00000 0.13385 0.13421 -2.03004 D6 -0.12412 0.00002 0.00000 0.09805 0.09785 -0.02626 D7 3.12955 0.00013 0.00000 -0.02783 -0.02771 3.10184 D8 -0.01114 0.00015 0.00000 -0.02856 -0.02835 -0.03949 D9 -0.01860 0.00021 0.00000 -0.06224 -0.06209 -0.08069 D10 3.12390 0.00023 0.00000 -0.06297 -0.06274 3.06116 D11 0.01022 -0.00013 0.00000 0.12071 0.12088 0.13110 D12 -3.12348 -0.00028 0.00000 0.15570 0.15590 -2.96758 D13 -3.12479 -0.00021 0.00000 0.15527 0.15545 -2.96934 D14 0.02470 -0.00036 0.00000 0.19026 0.19047 0.21517 D15 0.00807 -0.00013 0.00000 -0.09146 -0.09132 -0.08325 D16 -3.13855 0.00000 0.00000 -0.11634 -0.11638 3.02825 D17 -3.13261 -0.00011 0.00000 -0.09219 -0.09196 3.05861 D18 0.00395 0.00001 0.00000 -0.11707 -0.11702 -0.11307 D19 3.14152 -0.00008 0.00000 -0.11747 -0.11731 3.02421 D20 -0.00792 0.00006 0.00000 -0.15230 -0.15216 -0.16009 D21 -0.00613 0.00010 0.00000 -0.09018 -0.08990 -0.09603 D22 3.12761 0.00024 0.00000 -0.12501 -0.12475 3.00286 D23 0.00308 -0.00008 0.00000 -0.03009 -0.02998 -0.02690 D24 -3.13654 -0.00012 0.00000 -0.03832 -0.03836 3.10828 D25 3.13860 0.00010 0.00000 -0.00273 -0.00250 3.13610 D26 -0.00102 0.00006 0.00000 -0.01096 -0.01088 -0.01191 D27 -0.00412 0.00009 0.00000 0.12145 0.12148 0.11736 D28 3.13567 0.00013 0.00000 0.12902 0.12900 -3.01852 D29 -3.14113 -0.00002 0.00000 0.14412 0.14414 -2.99699 D30 -0.00134 0.00001 0.00000 0.15170 0.15165 0.15032 D31 -1.00530 0.00022 0.00000 -0.05718 -0.05888 -1.06418 D32 1.02597 -0.00042 0.00000 -0.16596 -0.16421 0.86176 D33 2.13148 0.00034 0.00000 -0.08098 -0.08273 2.04874 D34 -2.12044 -0.00030 0.00000 -0.18976 -0.18806 -2.30850 D35 3.13730 0.00000 0.00000 -0.11148 -0.11141 3.02589 D36 1.00617 0.00006 0.00000 -0.17309 -0.17309 0.83308 D37 -1.01411 -0.00011 0.00000 -0.13997 -0.13993 -1.15404 D38 -0.00241 -0.00003 0.00000 -0.11939 -0.11939 -0.12180 D39 -2.13353 0.00002 0.00000 -0.18100 -0.18107 -2.31461 D40 2.12937 -0.00015 0.00000 -0.14787 -0.14791 1.98146 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.564985 0.001800 NO RMS Displacement 0.128471 0.001200 NO Predicted change in Energy=-3.920283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.794321 -0.033753 0.014988 2 8 0 2.498602 0.023215 1.282036 3 8 0 2.584507 -0.046217 -1.201734 4 6 0 -3.135254 -0.658836 -0.064910 5 6 0 -1.937176 -1.389816 -0.117499 6 6 0 -1.899714 1.428031 0.088299 7 6 0 -3.113945 0.721286 0.114088 8 1 0 -4.084690 -1.175257 -0.203935 9 1 0 -1.960642 -2.472738 -0.220483 10 1 0 -1.895270 2.515194 0.119164 11 1 0 -4.041188 1.257375 0.316002 12 6 0 -0.729576 -0.709532 -0.035846 13 6 0 -0.709353 0.718683 -0.002971 14 6 0 0.618126 -1.364154 0.060987 15 6 0 0.656951 1.315889 -0.081787 16 1 0 0.626430 -1.974166 1.003587 17 1 0 0.718345 -2.147402 -0.726197 18 1 0 0.808596 2.100995 0.685891 19 1 0 0.802329 1.880236 -1.028656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450748 0.000000 3 O 1.450848 2.486225 0.000000 4 C 4.969690 5.832649 5.863730 0.000000 5 C 3.972471 4.861222 4.840086 1.404453 0.000000 6 C 3.973422 4.769036 4.893448 2.430030 2.825600 7 C 4.966989 5.775127 5.898543 1.391845 2.427997 8 H 5.992807 6.854501 6.837289 1.089701 2.159937 9 H 4.483731 5.326557 5.244925 2.166600 1.088062 10 H 4.485651 5.183469 5.326725 3.412610 3.912399 11 H 5.984211 6.724970 6.921178 2.153527 3.409166 12 C 2.613296 3.562985 3.575252 2.406387 1.388435 13 C 2.614358 3.525038 3.587704 2.790410 2.442628 14 C 1.776377 2.636654 2.682923 3.821149 2.561656 15 C 1.767628 2.631102 2.612487 4.275587 3.748547 16 H 2.471133 2.751744 3.523420 4.125778 2.858387 17 H 2.484872 3.451651 2.850206 4.183701 2.827763 18 H 2.445182 2.743844 3.365636 4.871788 4.513364 19 H 2.395119 3.415431 2.630083 4.783330 4.362147 6 7 8 9 10 6 C 0.000000 7 C 1.405173 0.000000 8 H 3.411251 2.154150 0.000000 9 H 3.913447 3.412307 2.489038 0.000000 10 H 1.087610 2.168709 4.303183 4.999910 0.000000 11 H 2.160297 1.089926 2.487957 4.304676 2.495158 12 C 2.440044 2.784769 3.391452 2.158359 3.432452 13 C 1.388692 2.407441 3.875603 3.434851 2.156100 14 C 3.759862 4.275539 4.714058 2.821033 4.622757 15 C 2.564770 3.822510 5.357602 4.607030 2.827110 16 H 4.335217 4.695432 4.928592 2.905145 5.224513 17 H 4.505704 4.860237 4.928182 2.745644 5.411601 18 H 2.853934 4.197247 5.955659 5.423028 2.793499 19 H 2.958566 4.241018 5.822299 5.218768 2.999617 11 12 13 14 15 11 H 0.000000 12 C 3.867725 0.000000 13 C 3.390141 1.428736 0.000000 14 C 5.352257 1.501401 2.470728 0.000000 15 C 4.715312 2.454974 1.493203 2.684124 0.000000 16 H 5.718592 2.125670 3.170002 1.122799 3.464597 17 H 5.944060 2.154189 3.282655 1.114980 3.523268 18 H 4.936488 3.284195 2.165522 3.526193 1.108475 19 H 5.065147 3.168486 2.164813 3.427436 1.111837 16 17 18 19 16 H 0.000000 17 H 1.740865 0.000000 18 H 4.091583 4.477836 0.000000 19 H 4.360891 4.039852 1.728712 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 16 0 1.807595 0.014653 -0.007276 2 8 0 2.512566 -0.104552 -1.269606 3 8 0 2.596730 0.075170 1.208686 4 6 0 -3.116849 0.682180 0.038267 5 6 0 -1.912963 1.405152 0.059666 6 6 0 -1.898041 -1.419288 -0.019916 7 6 0 -3.106508 -0.704692 -0.078832 8 1 0 -4.062218 1.211895 0.152848 9 1 0 -1.927790 2.491750 0.114110 10 1 0 -1.902337 -2.506744 -0.002147 11 1 0 -4.037857 -1.241822 -0.257771 12 6 0 -0.710815 0.712239 0.010056 13 6 0 -0.702082 -0.716133 0.041083 14 6 0 0.642212 1.351053 -0.114211 15 6 0 0.659288 -1.320152 0.148271 16 1 0 0.656308 1.918225 -1.083126 17 1 0 0.748017 2.167884 0.637302 18 1 0 0.805305 -2.139986 -0.583349 19 1 0 0.799233 -1.842747 1.119606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5283874 0.6735825 0.5987123 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 340.7034869302 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.019554 -0.002011 -0.001789 Ang= 2.26 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) = -0.977814659162E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9972 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 16 0.005680783 -0.002352845 0.004935222 2 8 -0.001863566 -0.001811710 -0.002354266 3 8 -0.003869101 -0.003953091 0.001891306 4 6 -0.000908824 -0.001418130 -0.002401847 5 6 -0.000144917 -0.000107516 -0.000576808 6 6 0.000546059 -0.000205747 -0.000625252 7 6 -0.000898284 0.002074274 0.002167021 8 1 -0.000196039 -0.000636009 0.003716043 9 1 -0.000104766 -0.000062583 0.000557651 10 1 -0.000279372 0.000234014 0.001583863 11 1 -0.000422596 0.000834025 -0.004335663 12 6 0.006704240 0.006424841 0.001141450 13 6 0.004794630 -0.007067434 -0.001473184 14 6 -0.013046107 -0.005800094 -0.001810811 15 6 -0.006519954 0.005351890 -0.001144277 16 1 0.006077083 0.004390001 -0.003256857 17 1 0.005040237 0.005038829 0.001094569 18 1 0.001294684 -0.001761016 0.002053421 19 1 -0.001884190 0.000828299 -0.001161580 ------------------------------------------------------------------- Cartesian Forces: Max 0.013046107 RMS 0.003604663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017368424 RMS 0.004668291 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.29840 0.00261 0.00904 0.01180 0.01490 Eigenvalues --- 0.02067 0.02615 0.02702 0.03014 0.03115 Eigenvalues --- 0.03233 0.04599 0.05200 0.06942 0.07234 Eigenvalues --- 0.08921 0.09587 0.09891 0.10880 0.10947 Eigenvalues --- 0.11020 0.12562 0.13641 0.13951 0.14932 Eigenvalues --- 0.15630 0.16095 0.16296 0.17787 0.22470 Eigenvalues --- 0.25236 0.25685 0.25835 0.26209 0.26432 Eigenvalues --- 0.26651 0.27401 0.27975 0.28149 0.35627 Eigenvalues --- 0.39313 0.45295 0.46498 0.50788 0.51252 Eigenvalues --- 0.52029 0.53195 0.54057 0.67868 0.74826 Eigenvalues --- 6.36904 Eigenvectors required to have negative eigenvalues: R3 A24 D40 A30 D9 1 -0.31065 -0.28085 0.22051 -0.21781 -0.21093 D14 D31 A27 D10 A22 1 0.20582 0.19599 0.19357 -0.19300 0.18819 RFO step: Lambda0=7.363689646D-05 Lambda=-6.04028886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07716907 RMS(Int)= 0.00274498 Iteration 2 RMS(Cart)= 0.00362710 RMS(Int)= 0.00061218 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00061215 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00061215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74152 -0.00303 0.00000 -0.00818 -0.00818 2.73334 R2 2.74171 -0.00366 0.00000 -0.00855 -0.00855 2.73316 R3 3.34033 0.00641 0.00000 0.01942 0.01942 3.35975 R4 2.65403 0.00235 0.00000 -0.00358 -0.00359 2.65044 R5 2.63021 0.00369 0.00000 0.00790 0.00788 2.63809 R6 2.05924 0.00000 0.00000 -0.00067 -0.00067 2.05857 R7 2.05614 0.00001 0.00000 0.00052 0.00052 2.05666 R8 2.62376 0.00081 0.00000 0.00914 0.00915 2.63291 R9 2.65539 0.00118 0.00000 -0.00489 -0.00490 2.65049 R10 2.05528 0.00028 0.00000 0.00149 0.00149 2.05677 R11 2.62425 -0.00003 0.00000 0.00851 0.00852 2.63277 R12 2.05966 -0.00003 0.00000 -0.00113 -0.00113 2.05853 R13 2.69992 -0.01170 0.00000 -0.01796 -0.01795 2.68197 R14 2.83724 -0.00357 0.00000 -0.02289 -0.02289 2.81435 R15 2.82174 -0.00825 0.00000 -0.00603 -0.00603 2.81571 R16 2.12178 -0.00507 0.00000 -0.02231 -0.02231 2.09948 R17 2.10701 -0.00386 0.00000 -0.01229 -0.01229 2.09472 R18 2.09471 0.00035 0.00000 0.00017 0.00017 2.09489 R19 2.10107 0.00116 0.00000 0.00086 0.00086 2.10193 A1 2.05825 -0.00042 0.00000 0.01406 0.01361 2.07186 A2 1.90731 0.00283 0.00000 0.00565 0.00538 1.91269 A3 1.88714 0.00487 0.00000 0.02194 0.02167 1.90881 A4 2.10348 -0.00035 0.00000 -0.00060 -0.00131 2.10217 A5 2.08497 0.00004 0.00000 0.00108 0.00132 2.08629 A6 2.09401 0.00032 0.00000 0.00035 0.00059 2.09460 A7 2.09805 0.00075 0.00000 -0.00121 -0.00092 2.09713 A8 2.07686 -0.00170 0.00000 0.00768 0.00708 2.08394 A9 2.10828 0.00095 0.00000 -0.00646 -0.00617 2.10210 A10 2.10106 0.00086 0.00000 -0.00457 -0.00429 2.09677 A11 2.07716 -0.00238 0.00000 0.00755 0.00692 2.08408 A12 2.10477 0.00154 0.00000 -0.00276 -0.00248 2.10229 A13 2.10551 -0.00113 0.00000 -0.00305 -0.00374 2.10177 A14 2.09268 0.00082 0.00000 0.00193 0.00218 2.09487 A15 2.08421 0.00031 0.00000 0.00186 0.00212 2.08633 A16 2.09838 0.00128 0.00000 -0.00156 -0.00214 2.09624 A17 2.17838 0.01021 0.00000 -0.00364 -0.00337 2.17500 A18 2.00607 -0.01146 0.00000 0.00545 0.00572 2.01179 A19 2.09439 0.00463 0.00000 0.00259 0.00200 2.09639 A20 2.19384 0.01143 0.00000 -0.02070 -0.02043 2.17341 A21 1.99494 -0.01606 0.00000 0.01817 0.01844 2.01338 A22 1.87304 0.01063 0.00000 0.07500 0.07312 1.94616 A23 1.91924 0.00821 0.00000 0.04362 0.04176 1.96100 A24 1.78276 -0.00031 0.00000 0.02404 0.02037 1.80313 A25 1.85511 -0.01737 0.00000 -0.01890 -0.01904 1.83606 A26 1.99857 0.00162 0.00000 -0.02269 -0.02273 1.97584 A27 1.92842 0.00846 0.00000 0.02589 0.02590 1.95432 A28 1.95185 0.00765 0.00000 0.01073 0.01039 1.96224 A29 1.94722 0.00229 0.00000 -0.01360 -0.01347 1.93376 A30 1.78483 -0.00122 0.00000 0.02005 0.02018 1.80501 D1 -1.93318 0.00096 0.00000 -0.00370 -0.00382 -1.93701 D2 0.23086 -0.00114 0.00000 -0.01904 -0.01872 0.21214 D3 2.23464 0.00404 0.00000 0.00964 0.00979 2.24443 D4 2.08910 -0.00405 0.00000 -0.04157 -0.04192 2.04717 D5 -2.03004 -0.00615 0.00000 -0.05691 -0.05683 -2.08687 D6 -0.02626 -0.00097 0.00000 -0.02823 -0.02831 -0.05458 D7 3.10184 0.00107 0.00000 0.00806 0.00812 3.10996 D8 -0.03949 0.00061 0.00000 0.01433 0.01447 -0.02502 D9 -0.08069 0.00123 0.00000 0.03150 0.03158 -0.04912 D10 3.06116 0.00078 0.00000 0.03776 0.03792 3.09909 D11 0.13110 -0.00213 0.00000 -0.07558 -0.07543 0.05567 D12 -2.96758 -0.00229 0.00000 -0.09577 -0.09566 -3.06324 D13 -2.96934 -0.00228 0.00000 -0.09916 -0.09902 -3.06836 D14 0.21517 -0.00245 0.00000 -0.11934 -0.11924 0.09593 D15 -0.08325 0.00148 0.00000 0.05616 0.05620 -0.02705 D16 3.02825 0.00271 0.00000 0.06690 0.06688 3.09514 D17 3.05861 0.00102 0.00000 0.06246 0.06257 3.12117 D18 -0.11307 0.00226 0.00000 0.07321 0.07325 -0.03983 D19 3.02421 0.00165 0.00000 0.07448 0.07451 3.09872 D20 -0.16009 0.00183 0.00000 0.09457 0.09464 -0.06545 D21 -0.09603 0.00117 0.00000 0.06279 0.06290 -0.03313 D22 3.00286 0.00134 0.00000 0.08288 0.08303 3.08589 D23 -0.02690 0.00090 0.00000 0.00789 0.00794 -0.01896 D24 3.10828 0.00078 0.00000 0.01827 0.01820 3.12648 D25 3.13610 0.00043 0.00000 -0.00379 -0.00369 3.13241 D26 -0.01191 0.00030 0.00000 0.00658 0.00658 -0.00533 D27 0.11736 -0.00207 0.00000 -0.06812 -0.06807 0.04929 D28 -3.01852 -0.00204 0.00000 -0.07723 -0.07730 -3.09582 D29 -2.99699 -0.00352 0.00000 -0.07771 -0.07765 -3.07464 D30 0.15032 -0.00350 0.00000 -0.08682 -0.08688 0.06344 D31 -1.06418 -0.00477 0.00000 0.03707 0.03563 -1.02855 D32 0.86176 0.00405 0.00000 0.12312 0.12460 0.98636 D33 2.04874 -0.00343 0.00000 0.04721 0.04573 2.09447 D34 -2.30850 0.00540 0.00000 0.13326 0.13470 -2.17380 D35 3.02589 -0.00309 0.00000 0.03937 0.03929 3.06518 D36 0.83308 0.00213 0.00000 0.07423 0.07428 0.90735 D37 -1.15404 -0.00243 0.00000 0.05120 0.05129 -1.10276 D38 -0.12180 -0.00315 0.00000 0.04919 0.04907 -0.07272 D39 -2.31461 0.00207 0.00000 0.08404 0.08406 -2.23055 D40 1.98146 -0.00249 0.00000 0.06102 0.06107 2.04253 Item Value Threshold Converged? Maximum Force 0.017368 0.000450 NO RMS Force 0.004668 0.000300 NO Maximum Displacement 0.315401 0.001800 NO RMS Displacement 0.076426 0.001200 NO Predicted change in Energy=-3.546520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.785542 -0.037976 0.025781 2 8 0 2.473797 -0.030792 1.297938 3 8 0 2.570421 -0.072010 -1.188577 4 6 0 -3.141826 -0.659247 -0.023804 5 6 0 -1.944345 -1.388990 -0.049652 6 6 0 -1.899769 1.426850 0.043640 7 6 0 -3.119395 0.734320 0.055731 8 1 0 -4.093310 -1.186384 -0.082812 9 1 0 -1.967460 -2.476601 -0.081986 10 1 0 -1.889001 2.514974 0.065581 11 1 0 -4.051631 1.290062 0.149099 12 6 0 -0.728422 -0.709159 -0.025525 13 6 0 -0.706394 0.709806 -0.008445 14 6 0 0.607711 -1.366120 0.008164 15 6 0 0.649082 1.327459 -0.044829 16 1 0 0.717732 -2.019973 0.899612 17 1 0 0.755895 -2.064080 -0.840140 18 1 0 0.800185 2.064145 0.769653 19 1 0 0.782587 1.932747 -0.968407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446419 0.000000 3 O 1.446326 2.488733 0.000000 4 C 4.966628 5.803204 5.859293 0.000000 5 C 3.967743 4.814631 4.838874 1.402553 0.000000 6 C 3.965797 4.777662 4.873145 2.428797 2.817738 7 C 4.965455 5.780334 5.879836 1.396015 2.429052 8 H 5.990954 6.809461 6.846157 1.089348 2.158750 9 H 4.477000 5.254611 5.253472 2.164555 1.088337 10 H 4.474527 5.199387 5.305831 3.413684 3.906056 11 H 5.987610 6.756160 6.891748 2.158112 3.414305 12 C 2.602524 3.530714 3.555421 2.413921 1.393277 13 C 2.601940 3.516921 3.569519 2.793899 2.437041 14 C 1.775264 2.632279 2.638018 3.815720 2.552813 15 C 1.777903 2.641487 2.637843 4.280003 3.755660 16 H 2.414977 2.683145 3.404049 4.195291 2.895842 17 H 2.432095 3.414209 2.717031 4.222818 2.893426 18 H 2.437865 2.732915 3.395815 4.856530 4.486407 19 H 2.424474 3.442672 2.695158 4.797054 4.394793 6 7 8 9 10 6 C 0.000000 7 C 1.402580 0.000000 8 H 3.414177 2.157964 0.000000 9 H 3.906059 3.414079 2.486745 0.000000 10 H 1.088398 2.164416 4.310575 4.994372 0.000000 11 H 2.158783 1.089326 2.487631 4.311024 2.486836 12 C 2.437083 2.794098 3.399044 2.159226 3.427868 13 C 1.393201 2.413979 3.882302 3.427665 2.159321 14 C 3.753584 4.278484 4.705335 2.805852 4.615166 15 C 2.552322 3.816195 5.367601 4.617202 2.804326 16 H 4.411869 4.798105 4.980578 2.895221 5.296830 17 H 4.474394 4.863280 4.985848 2.856857 5.365029 18 H 2.867576 4.200146 5.936239 5.385492 2.816147 19 H 2.911220 4.208390 5.855565 5.271703 2.923269 11 12 13 14 15 11 H 0.000000 12 C 3.882151 0.000000 13 C 3.398842 1.419239 0.000000 14 C 5.365131 1.489290 2.456953 0.000000 15 C 4.704860 2.458802 1.490011 2.694418 0.000000 16 H 5.853754 2.159971 3.210046 1.110995 3.478791 17 H 5.944844 2.168549 3.244140 1.108479 3.485178 18 H 4.952212 3.264990 2.170126 3.519038 1.108566 19 H 5.003152 3.186196 2.152714 3.444822 1.112292 16 17 18 19 16 H 0.000000 17 H 1.740729 0.000000 18 H 4.087017 4.431211 0.000000 19 H 4.372379 3.998973 1.743109 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 16 0 1.805367 -0.001070 -0.009320 2 8 0 2.497560 -0.048909 -1.278458 3 8 0 2.586728 0.049271 1.206738 4 6 0 -3.111789 0.697982 0.007829 5 6 0 -1.903103 1.409363 0.020880 6 6 0 -1.902381 -1.408245 -0.006143 7 6 0 -3.110953 -0.697250 -0.038899 8 1 0 -4.055078 1.241140 0.051004 9 1 0 -1.909267 2.497662 0.027598 10 1 0 -1.908604 -2.496619 -0.002504 11 1 0 -4.051479 -1.240425 -0.122575 12 6 0 -0.697918 0.710269 0.017117 13 6 0 -0.698085 -0.708877 0.033421 14 6 0 0.648455 1.345333 -0.027141 15 6 0 0.647414 -1.346572 0.089198 16 1 0 0.771615 1.976241 -0.933284 17 1 0 0.804803 2.060656 0.805080 18 1 0 0.789596 -2.104479 -0.707219 19 1 0 0.768406 -1.931978 1.027204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5298547 0.6763722 0.6005270 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 341.0223253798 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009232 0.000104 0.001899 Ang= -1.08 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) = -0.101153214520 A.U. after 16 cycles NFock= 15 Conv=0.74D-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 16 0.001534343 0.001083945 0.000201789 2 8 0.000109181 0.000250318 0.000231637 3 8 -0.000033310 0.000160517 -0.000532943 4 6 0.000186454 0.000202841 -0.000981776 5 6 0.000035786 0.000058784 -0.000056602 6 6 -0.000141442 -0.000009084 -0.000637890 7 6 0.000293639 -0.000253142 0.000986565 8 1 -0.000060857 -0.000089816 0.001719352 9 1 0.000052318 -0.000019099 -0.000200197 10 1 0.000077075 -0.000013096 0.000619189 11 1 -0.000135561 0.000098846 -0.001942682 12 6 -0.000613942 -0.000080186 0.000777773 13 6 -0.000535164 0.000207583 0.000703518 14 6 0.000186485 -0.002185988 0.000488374 15 6 -0.000173942 0.001433979 -0.001815331 16 1 -0.000827518 -0.000378570 0.000416115 17 1 -0.000206096 0.000606589 -0.001056604 18 1 -0.000034212 -0.001030800 0.000842831 19 1 0.000286763 -0.000043622 0.000236882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185988 RMS 0.000731486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762671 RMS 0.001311638 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.27322 0.00190 0.00755 0.01157 0.01426 Eigenvalues --- 0.02022 0.02687 0.02698 0.03017 0.03213 Eigenvalues --- 0.03437 0.04855 0.05507 0.06946 0.07185 Eigenvalues --- 0.08914 0.09703 0.09965 0.10882 0.10948 Eigenvalues --- 0.11022 0.12293 0.13480 0.13917 0.14971 Eigenvalues --- 0.15650 0.16126 0.16302 0.18109 0.22491 Eigenvalues --- 0.25236 0.25805 0.25854 0.26236 0.26433 Eigenvalues --- 0.26657 0.27440 0.28019 0.28156 0.35665 Eigenvalues --- 0.39308 0.45299 0.46508 0.50817 0.51235 Eigenvalues --- 0.52060 0.53258 0.54076 0.67888 0.74855 Eigenvalues --- 6.35645 Eigenvectors required to have negative eigenvalues: R3 D14 D9 A24 A30 1 -0.27605 0.25055 -0.22585 -0.21948 -0.21728 A22 D10 D36 D12 D40 1 0.21398 -0.21325 -0.21271 0.19747 0.19248 RFO step: Lambda0=4.605638637D-05 Lambda=-6.79461247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04439030 RMS(Int)= 0.00079973 Iteration 2 RMS(Cart)= 0.00108859 RMS(Int)= 0.00007635 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00007634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73334 0.00026 0.00000 -0.00020 -0.00020 2.73313 R2 2.73316 0.00043 0.00000 0.00128 0.00128 2.73444 R3 3.35975 -0.00012 0.00000 -0.00462 -0.00462 3.35513 R4 2.65044 -0.00054 0.00000 -0.00105 -0.00105 2.64939 R5 2.63809 -0.00081 0.00000 0.00021 0.00026 2.63834 R6 2.05857 0.00000 0.00000 0.00021 0.00021 2.05877 R7 2.05666 0.00002 0.00000 0.00036 0.00036 2.05702 R8 2.63291 0.00004 0.00000 0.00041 0.00036 2.63328 R9 2.65049 -0.00037 0.00000 -0.00123 -0.00118 2.64931 R10 2.05677 0.00000 0.00000 0.00006 0.00006 2.05684 R11 2.63277 0.00030 0.00000 0.00024 0.00025 2.63301 R12 2.05853 0.00000 0.00000 0.00018 0.00018 2.05871 R13 2.68197 0.00269 0.00000 -0.00145 -0.00150 2.68048 R14 2.81435 0.00010 0.00000 0.00136 0.00136 2.81571 R15 2.81571 0.00233 0.00000 0.00208 0.00208 2.81779 R16 2.09948 0.00047 0.00000 -0.00268 -0.00268 2.09679 R17 2.09472 0.00040 0.00000 0.00331 0.00331 2.09803 R18 2.09489 -0.00007 0.00000 0.00371 0.00371 2.09860 R19 2.10193 -0.00019 0.00000 -0.00307 -0.00307 2.09886 A1 2.07186 0.00043 0.00000 0.00459 0.00459 2.07645 A2 1.91269 -0.00032 0.00000 -0.00105 -0.00105 1.91164 A3 1.90881 -0.00063 0.00000 -0.00178 -0.00178 1.90703 A4 2.10217 -0.00007 0.00000 0.00071 0.00054 2.10271 A5 2.08629 0.00006 0.00000 0.00034 0.00041 2.08670 A6 2.09460 0.00001 0.00000 -0.00095 -0.00087 2.09372 A7 2.09713 -0.00031 0.00000 0.00155 0.00168 2.09880 A8 2.08394 0.00073 0.00000 0.00023 -0.00004 2.08390 A9 2.10210 -0.00042 0.00000 -0.00175 -0.00162 2.10048 A10 2.09677 -0.00044 0.00000 0.00152 0.00151 2.09829 A11 2.08408 0.00101 0.00000 -0.00098 -0.00121 2.08287 A12 2.10229 -0.00057 0.00000 -0.00034 -0.00034 2.10195 A13 2.10177 0.00012 0.00000 0.00088 0.00076 2.10252 A14 2.09487 -0.00009 0.00000 -0.00126 -0.00121 2.09365 A15 2.08633 -0.00002 0.00000 0.00054 0.00059 2.08692 A16 2.09624 -0.00038 0.00000 -0.00021 -0.00055 2.09569 A17 2.17500 -0.00345 0.00000 -0.00219 -0.00209 2.17292 A18 2.01179 0.00383 0.00000 0.00212 0.00222 2.01401 A19 2.09639 -0.00139 0.00000 0.00224 0.00198 2.09837 A20 2.17341 -0.00438 0.00000 -0.00152 -0.00142 2.17199 A21 2.01338 0.00576 0.00000 -0.00075 -0.00064 2.01274 A22 1.94616 -0.00119 0.00000 0.00146 0.00147 1.94763 A23 1.96100 -0.00095 0.00000 -0.01302 -0.01301 1.94799 A24 1.80313 0.00094 0.00000 0.02084 0.02086 1.82399 A25 1.83606 0.00531 0.00000 0.00034 0.00021 1.83627 A26 1.97584 -0.00183 0.00000 -0.00666 -0.00675 1.96909 A27 1.95432 -0.00179 0.00000 0.01198 0.01190 1.96622 A28 1.96224 -0.00194 0.00000 -0.01643 -0.01647 1.94577 A29 1.93376 -0.00114 0.00000 0.01239 0.01232 1.94608 A30 1.80501 0.00105 0.00000 -0.00103 -0.00095 1.80406 D1 -1.93701 0.00005 0.00000 -0.02152 -0.02150 -1.95851 D2 0.21214 0.00019 0.00000 -0.04576 -0.04574 0.16641 D3 2.24443 -0.00090 0.00000 -0.04335 -0.04338 2.20105 D4 2.04717 0.00025 0.00000 -0.02535 -0.02533 2.02184 D5 -2.08687 0.00038 0.00000 -0.04959 -0.04956 -2.13643 D6 -0.05458 -0.00071 0.00000 -0.04718 -0.04721 -0.10179 D7 3.10996 0.00024 0.00000 0.00180 0.00179 3.11175 D8 -0.02502 0.00031 0.00000 -0.00369 -0.00370 -0.02872 D9 -0.04912 0.00051 0.00000 0.00825 0.00825 -0.04087 D10 3.09909 0.00058 0.00000 0.00276 0.00276 3.10184 D11 0.05567 -0.00054 0.00000 -0.03133 -0.03133 0.02433 D12 -3.06324 -0.00090 0.00000 -0.03968 -0.03967 -3.10291 D13 -3.06836 -0.00081 0.00000 -0.03782 -0.03783 -3.10618 D14 0.09593 -0.00117 0.00000 -0.04617 -0.04616 0.04976 D15 -0.02705 0.00005 0.00000 0.04519 0.04517 0.01812 D16 3.09514 0.00019 0.00000 0.02671 0.02672 3.12186 D17 3.12117 0.00013 0.00000 0.03968 0.03966 -3.12235 D18 -0.03983 0.00026 0.00000 0.02120 0.02121 -0.01862 D19 3.09872 0.00029 0.00000 0.04721 0.04724 -3.13723 D20 -0.06545 0.00065 0.00000 0.05550 0.05552 -0.00994 D21 -0.03313 0.00040 0.00000 0.02407 0.02408 -0.00905 D22 3.08589 0.00076 0.00000 0.03235 0.03236 3.11824 D23 -0.01896 -0.00002 0.00000 0.01748 0.01749 -0.00147 D24 3.12648 -0.00036 0.00000 0.02867 0.02868 -3.12802 D25 3.13241 0.00009 0.00000 -0.00575 -0.00573 3.12668 D26 -0.00533 -0.00026 0.00000 0.00544 0.00546 0.00013 D27 0.04929 -0.00023 0.00000 -0.05246 -0.05246 -0.00317 D28 -3.09582 0.00006 0.00000 -0.06267 -0.06267 3.12470 D29 -3.07464 -0.00028 0.00000 -0.03560 -0.03559 -3.11023 D30 0.06344 0.00002 0.00000 -0.04581 -0.04580 0.01764 D31 -1.02855 0.00070 0.00000 0.06574 0.06575 -0.96281 D32 0.98636 0.00050 0.00000 0.08454 0.08453 1.07089 D33 2.09447 0.00079 0.00000 0.04804 0.04805 2.14252 D34 -2.17380 0.00059 0.00000 0.06684 0.06683 -2.10696 D35 3.06518 0.00048 0.00000 0.02861 0.02863 3.09381 D36 0.90735 0.00033 0.00000 0.04650 0.04645 0.95381 D37 -1.10276 0.00093 0.00000 0.05000 0.05005 -1.05270 D38 -0.07272 0.00017 0.00000 0.03932 0.03932 -0.03341 D39 -2.23055 0.00001 0.00000 0.05721 0.05714 -2.17341 D40 2.04253 0.00062 0.00000 0.06070 0.06074 2.10327 Item Value Threshold Converged? Maximum Force 0.005763 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.170919 0.001800 NO RMS Displacement 0.044360 0.001200 NO Predicted change in Energy=-3.412058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.784305 -0.039677 0.022589 2 8 0 2.477410 -0.049970 1.291965 3 8 0 2.559227 -0.058557 -1.199278 4 6 0 -3.140323 -0.660410 0.001784 5 6 0 -1.943280 -1.390231 -0.004826 6 6 0 -1.899469 1.427611 0.003983 7 6 0 -3.118529 0.735443 0.020714 8 1 0 -4.092475 -1.189478 -0.018413 9 1 0 -1.964381 -2.478472 0.008461 10 1 0 -1.886993 2.515806 0.022942 11 1 0 -4.053179 1.293601 0.062227 12 6 0 -0.727422 -0.709829 -0.027185 13 6 0 -0.706339 0.708446 -0.020808 14 6 0 0.608849 -1.368827 -0.012039 15 6 0 0.650830 1.326102 -0.023668 16 1 0 0.716494 -2.053812 0.854198 17 1 0 0.754348 -2.018775 -0.900301 18 1 0 0.781984 2.023789 0.830328 19 1 0 0.800342 1.976270 -0.911649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446311 0.000000 3 O 1.447004 2.492601 0.000000 4 C 4.963638 5.796217 5.855736 0.000000 5 C 3.964799 4.797965 4.844857 1.401997 0.000000 6 C 3.965283 4.795750 4.851444 2.428899 2.818196 7 C 4.963727 5.792019 5.861376 1.396151 2.429065 8 H 5.988344 6.795511 6.849713 1.089457 2.158594 9 H 4.472199 5.222501 5.270450 2.165233 1.088526 10 H 4.473133 5.219353 5.281102 3.414620 3.906542 11 H 5.987940 6.779826 6.866123 2.157573 3.414547 12 C 2.600068 3.527963 3.549651 2.413581 1.393469 13 C 2.600938 3.526305 3.555420 2.792589 2.436129 14 C 1.774693 2.632742 2.632550 3.815539 2.552229 15 C 1.775460 2.638344 2.634638 4.280154 3.756092 16 H 2.426629 2.703303 3.404918 4.188462 2.872744 17 H 2.414407 3.413380 2.681311 4.222248 2.911037 18 H 2.432073 2.718097 3.407940 4.824510 4.447480 19 H 2.430026 3.431343 2.704982 4.828590 4.436566 6 7 8 9 10 6 C 0.000000 7 C 1.401956 0.000000 8 H 3.414518 2.157644 0.000000 9 H 3.906625 3.414888 2.488175 0.000000 10 H 1.088432 2.164804 4.312192 4.994899 0.000000 11 H 2.158661 1.089420 2.484700 4.312135 2.487507 12 C 2.437892 2.794369 3.399077 2.158572 3.428096 13 C 1.393331 2.412698 3.881758 3.426364 2.159261 14 C 3.756592 4.280464 4.704748 2.802364 4.617448 15 C 2.552469 3.815614 5.369089 4.616833 2.803233 16 H 4.436939 4.814773 4.963336 2.843009 5.324522 17 H 4.442752 4.840781 4.995714 2.903215 5.328366 18 H 2.868531 4.186802 5.899644 5.337447 2.831500 19 H 2.903169 4.215032 5.895718 5.323065 2.895915 11 12 13 14 15 11 H 0.000000 12 C 3.883605 0.000000 13 C 3.398623 1.418446 0.000000 14 C 5.369223 1.490010 2.458630 0.000000 15 C 4.704906 2.458578 1.491112 2.695281 0.000000 16 H 5.880661 2.160560 3.228027 1.109575 3.492674 17 H 5.916977 2.161322 3.216341 1.110230 3.459393 18 H 4.949946 3.238256 2.160940 3.499914 1.110530 19 H 4.997113 3.214260 2.161264 3.469242 1.110667 16 17 18 19 16 H 0.000000 17 H 1.755257 0.000000 18 H 4.078196 4.397517 0.000000 19 H 4.400773 3.995325 1.742721 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 16 0 1.804512 -0.001324 -0.009663 2 8 0 2.501357 -0.007095 -1.277018 3 8 0 2.576106 0.009594 1.214406 4 6 0 -3.109417 0.699378 -0.005703 5 6 0 -1.900696 1.409683 0.001709 6 6 0 -1.902659 -1.408513 0.003564 7 6 0 -3.110256 -0.696707 -0.019350 8 1 0 -4.052900 1.243912 0.009707 9 1 0 -1.904071 2.498064 -0.015709 10 1 0 -1.907814 -2.496831 -0.011289 11 1 0 -4.053730 -1.239766 -0.061533 12 6 0 -0.696126 0.709714 0.030197 13 6 0 -0.698076 -0.708731 0.029185 14 6 0 0.650717 1.346862 0.016529 15 6 0 0.648863 -1.348330 0.038357 16 1 0 0.771981 2.026723 -0.851941 17 1 0 0.804193 1.997719 0.902780 18 1 0 0.771127 -2.051283 -0.812634 19 1 0 0.785223 -1.997474 0.929199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278256 0.6771688 0.6012076 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 341.0877704762 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008665 0.000280 0.000135 Ang= -0.99 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) = -0.101455767337 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 16 0.002430304 0.000619693 0.000199521 2 8 0.000434512 0.000421820 0.000107254 3 8 0.000265821 0.000176906 0.000101482 4 6 -0.000134421 0.000104902 -0.000708965 5 6 0.000171162 -0.000197809 -0.001244007 6 6 0.000076765 -0.000039793 0.000869115 7 6 -0.000170208 -0.000170238 0.000231102 8 1 0.000006139 -0.000036925 0.001181333 9 1 -0.000101590 0.000024460 -0.000472003 10 1 -0.000010255 -0.000028069 -0.000346415 11 1 -0.000024444 0.000045903 -0.000936657 12 6 -0.000913208 -0.000346684 0.002849477 13 6 0.000354635 0.000610105 -0.000339046 14 6 -0.000839201 -0.000947196 -0.001604233 15 6 -0.001609593 0.002258249 -0.000015759 16 1 0.000037394 -0.000220155 -0.000068026 17 1 -0.000559066 -0.000961097 0.000188027 18 1 0.000351696 -0.000692220 0.000273912 19 1 0.000233560 -0.000621851 -0.000266112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849477 RMS 0.000800686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007836867 RMS 0.001684953 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 14 15 16 17 19 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07323 0.00214 0.00817 0.01313 0.01464 Eigenvalues --- 0.02001 0.02130 0.02698 0.03015 0.03071 Eigenvalues --- 0.03238 0.04202 0.04475 0.05688 0.06957 Eigenvalues --- 0.08678 0.09216 0.09820 0.10466 0.10893 Eigenvalues --- 0.10966 0.11043 0.13408 0.13889 0.14978 Eigenvalues --- 0.15647 0.16133 0.16299 0.18472 0.22509 Eigenvalues --- 0.25236 0.25737 0.25833 0.26229 0.26433 Eigenvalues --- 0.26644 0.27436 0.28048 0.28156 0.35710 Eigenvalues --- 0.39351 0.45330 0.46486 0.50873 0.51187 Eigenvalues --- 0.52064 0.53269 0.54078 0.67877 0.74820 Eigenvalues --- 6.35685 Eigenvectors required to have negative eigenvalues: A22 A23 A30 A29 A27 1 0.30277 0.25812 -0.20520 -0.19925 0.19482 R3 D9 D14 A26 A24 1 -0.19480 -0.18223 0.17607 0.17584 -0.17391 RFO step: Lambda0=7.262887758D-05 Lambda=-2.88274261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02779878 RMS(Int)= 0.00031553 Iteration 2 RMS(Cart)= 0.00046774 RMS(Int)= 0.00004019 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73313 0.00030 0.00000 0.00003 0.00003 2.73317 R2 2.73444 0.00005 0.00000 -0.00177 -0.00177 2.73268 R3 3.35513 0.00107 0.00000 -0.00081 -0.00081 3.35432 R4 2.64939 -0.00045 0.00000 -0.00043 -0.00044 2.64895 R5 2.63834 -0.00088 0.00000 0.00102 0.00099 2.63933 R6 2.05877 -0.00001 0.00000 -0.00014 -0.00014 2.05864 R7 2.05702 -0.00003 0.00000 -0.00007 -0.00007 2.05694 R8 2.63328 0.00037 0.00000 0.00119 0.00121 2.63449 R9 2.64931 -0.00007 0.00000 -0.00054 -0.00056 2.64875 R10 2.05684 -0.00003 0.00000 0.00026 0.00026 2.05710 R11 2.63301 0.00060 0.00000 0.00163 0.00164 2.63465 R12 2.05871 0.00001 0.00000 -0.00020 -0.00020 2.05851 R13 2.68048 0.00350 0.00000 -0.00222 -0.00219 2.67829 R14 2.81571 -0.00029 0.00000 -0.00491 -0.00491 2.81080 R15 2.81779 0.00281 0.00000 -0.00169 -0.00169 2.81611 R16 2.09679 0.00009 0.00000 -0.00218 -0.00218 2.09461 R17 2.09803 0.00034 0.00000 -0.00229 -0.00229 2.09574 R18 2.09860 -0.00018 0.00000 -0.00128 -0.00128 2.09732 R19 2.09886 -0.00012 0.00000 0.00233 0.00233 2.10119 A1 2.07645 -0.00016 0.00000 -0.00266 -0.00267 2.07378 A2 1.91164 -0.00051 0.00000 -0.00048 -0.00049 1.91115 A3 1.90703 -0.00004 0.00000 0.00622 0.00622 1.91324 A4 2.10271 -0.00020 0.00000 -0.00061 -0.00064 2.10207 A5 2.08670 0.00008 0.00000 0.00009 0.00010 2.08680 A6 2.09372 0.00013 0.00000 0.00056 0.00057 2.09429 A7 2.09880 -0.00057 0.00000 -0.00070 -0.00072 2.09808 A8 2.08390 0.00093 0.00000 0.00082 0.00085 2.08475 A9 2.10048 -0.00037 0.00000 -0.00013 -0.00016 2.10032 A10 2.09829 -0.00079 0.00000 -0.00162 -0.00163 2.09666 A11 2.08287 0.00156 0.00000 0.00200 0.00199 2.08486 A12 2.10195 -0.00077 0.00000 -0.00031 -0.00031 2.10164 A13 2.10252 0.00009 0.00000 -0.00086 -0.00091 2.10161 A14 2.09365 -0.00001 0.00000 0.00088 0.00089 2.09455 A15 2.08692 -0.00007 0.00000 0.00006 0.00008 2.08699 A16 2.09569 -0.00022 0.00000 0.00064 0.00054 2.09622 A17 2.17292 -0.00385 0.00000 0.00169 0.00148 2.17440 A18 2.01401 0.00409 0.00000 -0.00124 -0.00145 2.01256 A19 2.09837 -0.00216 0.00000 -0.00172 -0.00171 2.09666 A20 2.17199 -0.00568 0.00000 -0.00382 -0.00389 2.16810 A21 2.01274 0.00784 0.00000 0.00575 0.00568 2.01842 A22 1.94763 0.00002 0.00000 0.01491 0.01488 1.96251 A23 1.94799 -0.00065 0.00000 0.00866 0.00863 1.95662 A24 1.82399 -0.00039 0.00000 -0.01201 -0.01207 1.81192 A25 1.83627 0.00754 0.00000 -0.00263 -0.00264 1.83363 A26 1.96909 -0.00295 0.00000 -0.00016 -0.00017 1.96892 A27 1.96622 -0.00222 0.00000 0.00452 0.00449 1.97071 A28 1.94577 -0.00199 0.00000 0.01061 0.01063 1.95640 A29 1.94608 -0.00224 0.00000 -0.01140 -0.01139 1.93469 A30 1.80406 0.00136 0.00000 -0.00083 -0.00081 1.80325 D1 -1.95851 -0.00037 0.00000 -0.02274 -0.02275 -1.98125 D2 0.16641 0.00046 0.00000 -0.01152 -0.01152 0.15489 D3 2.20105 -0.00130 0.00000 -0.00962 -0.00961 2.19144 D4 2.02184 0.00028 0.00000 -0.02376 -0.02376 1.99808 D5 -2.13643 0.00111 0.00000 -0.01254 -0.01254 -2.14897 D6 -0.10179 -0.00066 0.00000 -0.01064 -0.01063 -0.11242 D7 3.11175 0.00056 0.00000 0.00217 0.00219 3.11395 D8 -0.02872 0.00043 0.00000 0.01004 0.01005 -0.01867 D9 -0.04087 0.00058 0.00000 0.00671 0.00672 -0.03415 D10 3.10184 0.00046 0.00000 0.01457 0.01457 3.11642 D11 0.02433 -0.00040 0.00000 -0.01657 -0.01657 0.00776 D12 -3.10291 -0.00062 0.00000 -0.02240 -0.02239 -3.12530 D13 -3.10618 -0.00042 0.00000 -0.02112 -0.02111 -3.12730 D14 0.04976 -0.00065 0.00000 -0.02694 -0.02693 0.02283 D15 0.01812 -0.00021 0.00000 0.00414 0.00416 0.02227 D16 3.12186 0.00076 0.00000 0.04032 0.04037 -3.12096 D17 -3.12235 -0.00034 0.00000 0.01202 0.01202 -3.11033 D18 -0.01862 0.00064 0.00000 0.04820 0.04823 0.02962 D19 -3.13723 -0.00016 0.00000 0.00327 0.00330 -3.13394 D20 -0.00994 0.00006 0.00000 0.00908 0.00910 -0.00084 D21 -0.00905 0.00012 0.00000 0.00857 0.00858 -0.00047 D22 3.11824 0.00034 0.00000 0.01438 0.01438 3.13263 D23 -0.00147 0.00011 0.00000 0.00561 0.00561 0.00414 D24 -3.12802 -0.00014 0.00000 -0.01246 -0.01241 -3.14043 D25 3.12668 0.00039 0.00000 0.01091 0.01090 3.13758 D26 0.00013 0.00014 0.00000 -0.00716 -0.00712 -0.00699 D27 -0.00317 -0.00006 0.00000 -0.01201 -0.01201 -0.01519 D28 3.12470 0.00007 0.00000 0.00441 0.00444 3.12914 D29 -3.11023 -0.00079 0.00000 -0.04507 -0.04505 3.12790 D30 0.01764 -0.00066 0.00000 -0.02865 -0.02860 -0.01096 D31 -0.96281 -0.00040 0.00000 -0.03756 -0.03758 -1.00038 D32 1.07089 -0.00130 0.00000 -0.03749 -0.03747 1.03342 D33 2.14252 0.00046 0.00000 -0.00286 -0.00289 2.13964 D34 -2.10696 -0.00044 0.00000 -0.00280 -0.00278 -2.10975 D35 3.09381 -0.00044 0.00000 0.05136 0.05135 -3.13802 D36 0.95381 -0.00053 0.00000 0.04714 0.04713 1.00094 D37 -1.05270 0.00039 0.00000 0.04866 0.04869 -1.00401 D38 -0.03341 -0.00061 0.00000 0.03414 0.03412 0.00071 D39 -2.17341 -0.00069 0.00000 0.02992 0.02990 -2.14351 D40 2.10327 0.00023 0.00000 0.03143 0.03145 2.13473 Item Value Threshold Converged? Maximum Force 0.007837 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.118605 0.001800 NO RMS Displacement 0.027832 0.001200 NO Predicted change in Energy=-1.113161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.784505 -0.037147 0.005332 2 8 0 2.509071 -0.062964 1.256814 3 8 0 2.531381 -0.047449 -1.232888 4 6 0 -3.142281 -0.659724 -0.002329 5 6 0 -1.945962 -1.390182 0.011614 6 6 0 -1.898116 1.425816 -0.003239 7 6 0 -3.118700 0.736747 -0.005043 8 1 0 -4.094697 -1.188343 -0.017242 9 1 0 -1.968765 -2.478067 0.039685 10 1 0 -1.885133 2.514297 0.001840 11 1 0 -4.052645 1.297406 -0.000536 12 6 0 -0.728304 -0.711416 0.000126 13 6 0 -0.704317 0.705670 0.001867 14 6 0 0.605309 -1.369988 -0.012408 15 6 0 0.649805 1.327838 0.005639 16 1 0 0.747917 -2.053331 0.848580 17 1 0 0.738329 -2.026400 -0.896351 18 1 0 0.794515 2.007479 0.871041 19 1 0 0.779489 1.998791 -0.871475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446329 0.000000 3 O 1.446070 2.489850 0.000000 4 C 4.965972 5.820597 5.837773 0.000000 5 C 3.968264 4.812416 4.837180 1.401765 0.000000 6 C 3.962578 4.819491 4.827316 2.428461 2.816443 7 C 4.963914 5.822683 5.834894 1.396673 2.428873 8 H 5.990891 6.819051 6.832594 1.089384 2.158387 9 H 4.477310 5.231170 5.270546 2.164550 1.088487 10 H 4.469466 5.246549 5.252875 3.413920 3.904965 11 H 5.987770 6.818186 6.832036 2.158500 3.414878 12 C 2.601706 3.532754 3.547776 2.414532 1.394111 13 C 2.597311 3.534339 3.544227 2.794277 2.436056 14 C 1.779686 2.635061 2.635988 3.814316 2.551464 15 C 1.775030 2.637545 2.639260 4.281399 3.758413 16 H 2.418797 2.688844 3.396589 4.218984 2.897802 17 H 2.421702 3.409798 2.691568 4.210251 2.904237 18 H 2.431055 2.715743 3.415545 4.834781 4.448924 19 H 2.433905 3.431021 2.717875 4.816990 4.437687 6 7 8 9 10 6 C 0.000000 7 C 1.401658 0.000000 8 H 3.414527 2.158400 0.000000 9 H 3.904758 3.414584 2.487211 0.000000 10 H 1.088571 2.163659 4.311854 4.993209 0.000000 11 H 2.158354 1.089317 2.486161 4.312583 2.485747 12 C 2.436438 2.794852 3.400054 2.159020 3.426876 13 C 1.394199 2.414593 3.883597 3.425849 2.159968 14 C 3.752831 4.278626 4.703518 2.802929 4.614128 15 C 2.549819 3.814595 5.370474 4.619847 2.798859 16 H 4.453262 4.843959 4.994873 2.866195 5.339771 17 H 4.434668 4.827638 4.983304 2.899746 5.320454 18 H 2.890148 4.206606 5.908191 5.333573 2.862323 19 H 2.872577 4.187999 5.886020 5.331545 2.851076 11 12 13 14 15 11 H 0.000000 12 C 3.884148 0.000000 13 C 3.400214 1.417289 0.000000 14 C 5.367650 1.487413 2.454319 0.000000 15 C 4.702552 2.461253 1.490219 2.698253 0.000000 16 H 5.915558 2.167911 3.230788 1.108420 3.486041 17 H 5.899458 2.164224 3.217488 1.109020 3.474526 18 H 4.975823 3.235716 2.167180 3.496221 1.109853 19 H 4.959838 3.221544 2.153269 3.480949 1.111902 16 17 18 19 16 H 0.000000 17 H 1.745165 0.000000 18 H 4.061140 4.404431 0.000000 19 H 4.402190 4.025478 1.742603 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 16 0 1.804693 -0.003294 -0.000589 2 8 0 2.531064 0.013681 -1.251175 3 8 0 2.550168 -0.007680 1.238510 4 6 0 -3.111504 0.698046 0.002786 5 6 0 -1.903631 1.409290 -0.008156 6 6 0 -1.900877 -1.407138 0.000490 7 6 0 -3.110279 -0.698626 0.002421 8 1 0 -4.055354 1.241809 0.017777 9 1 0 -1.908988 2.497461 -0.033834 10 1 0 -1.905311 -2.495674 -0.006995 11 1 0 -4.053071 -1.244252 -0.004408 12 6 0 -0.697007 0.711097 0.003225 13 6 0 -0.695701 -0.706184 -0.001640 14 6 0 0.646959 1.348208 0.018758 15 6 0 0.648294 -1.349938 -0.005237 16 1 0 0.801507 2.031078 -0.840543 17 1 0 0.789419 2.000456 0.904311 18 1 0 0.783135 -2.029898 -0.871981 19 1 0 0.766182 -2.024813 0.870531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5289861 0.6769232 0.6008386 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 341.0646343981 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003605 0.001567 -0.000144 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101497604637 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 16 0.001572996 -0.000696191 0.000377689 2 8 0.000279723 0.000453803 0.000270959 3 8 0.000197525 0.000516096 -0.000536973 4 6 0.000083504 0.000319118 -0.000224839 5 6 0.000170566 -0.000106823 0.000020050 6 6 0.000010186 0.000104960 0.000907043 7 6 0.000082794 -0.000472947 0.000167808 8 1 -0.000015458 0.000027763 0.000645643 9 1 0.000006943 -0.000014151 -0.000847329 10 1 0.000090746 -0.000066744 -0.000200677 11 1 -0.000028670 -0.000035642 -0.000472847 12 6 -0.001407738 -0.001010037 0.000615634 13 6 -0.001557029 0.001697181 0.000069554 14 6 0.002778235 -0.000209508 0.000166700 15 6 -0.000983781 0.002096586 -0.001780180 16 1 -0.001175538 -0.000609224 0.000813845 17 1 -0.000933034 -0.000418358 -0.000638816 18 1 -0.000206845 -0.000856320 0.000538794 19 1 0.001034874 -0.000719563 0.000107942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778235 RMS 0.000819816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004521139 RMS 0.001035593 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 15 16 17 18 19 20 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03776 -0.01727 0.00563 0.01153 0.01478 Eigenvalues --- 0.02107 0.02457 0.02716 0.03019 0.03217 Eigenvalues --- 0.03348 0.04382 0.05162 0.06223 0.07682 Eigenvalues --- 0.08885 0.09469 0.09853 0.10843 0.10923 Eigenvalues --- 0.10991 0.11143 0.13489 0.13909 0.14983 Eigenvalues --- 0.15651 0.16137 0.16312 0.18965 0.22535 Eigenvalues --- 0.25236 0.25724 0.25837 0.26220 0.26433 Eigenvalues --- 0.26639 0.27431 0.28063 0.28156 0.35741 Eigenvalues --- 0.39420 0.45333 0.46465 0.50868 0.51177 Eigenvalues --- 0.52064 0.53272 0.54079 0.67880 0.74817 Eigenvalues --- 6.39650 Eigenvectors required to have negative eigenvalues: D34 D1 D4 D3 D32 1 0.39298 0.33033 0.26610 0.25834 0.25092 A24 D18 D2 D6 D29 1 0.23537 0.22761 0.21322 0.19411 -0.18275 RFO step: Lambda0=2.581535423D-05 Lambda=-1.72700347D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09262879 RMS(Int)= 0.01375045 Iteration 2 RMS(Cart)= 0.01159437 RMS(Int)= 0.00264347 Iteration 3 RMS(Cart)= 0.00022744 RMS(Int)= 0.00263203 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00263203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73317 0.00037 0.00000 0.01498 0.01498 2.74814 R2 2.73268 0.00056 0.00000 0.01968 0.01968 2.75236 R3 3.35432 0.00110 0.00000 -0.02327 -0.02327 3.33105 R4 2.64895 -0.00030 0.00000 0.01074 0.01053 2.65948 R5 2.63933 -0.00067 0.00000 -0.01686 -0.01688 2.62245 R6 2.05864 -0.00001 0.00000 0.00113 0.00113 2.05977 R7 2.05694 -0.00001 0.00000 -0.00130 -0.00130 2.05565 R8 2.63449 -0.00007 0.00000 -0.02057 -0.02075 2.61374 R9 2.64875 -0.00006 0.00000 0.01354 0.01372 2.66248 R10 2.05710 -0.00007 0.00000 -0.00336 -0.00336 2.05374 R11 2.63465 0.00004 0.00000 -0.02209 -0.02188 2.61277 R12 2.05851 0.00000 0.00000 0.00206 0.00206 2.06057 R13 2.67829 0.00270 0.00000 0.04297 0.04299 2.72128 R14 2.81080 0.00115 0.00000 0.05812 0.05812 2.86893 R15 2.81611 0.00205 0.00000 0.02231 0.02231 2.83842 R16 2.09461 0.00086 0.00000 0.04022 0.04022 2.13483 R17 2.09574 0.00064 0.00000 0.03570 0.03570 2.13144 R18 2.09732 -0.00013 0.00000 0.00077 0.00077 2.09809 R19 2.10119 -0.00040 0.00000 -0.00247 -0.00247 2.09872 A1 2.07378 0.00045 0.00000 -0.02691 -0.02914 2.04464 A2 1.91115 -0.00058 0.00000 -0.01840 -0.01956 1.89159 A3 1.91324 -0.00106 0.00000 -0.03955 -0.04073 1.87251 A4 2.10207 0.00008 0.00000 0.00759 0.00630 2.10838 A5 2.08680 -0.00001 0.00000 -0.00486 -0.00468 2.08212 A6 2.09429 -0.00007 0.00000 -0.00299 -0.00284 2.09145 A7 2.09808 -0.00021 0.00000 0.00112 -0.00024 2.09784 A8 2.08475 0.00043 0.00000 -0.01343 -0.01633 2.06841 A9 2.10032 -0.00022 0.00000 0.01142 0.01003 2.11035 A10 2.09666 -0.00017 0.00000 0.00850 0.00857 2.10523 A11 2.08486 0.00052 0.00000 -0.01520 -0.01566 2.06920 A12 2.10164 -0.00036 0.00000 0.00650 0.00655 2.10819 A13 2.10161 0.00022 0.00000 0.01142 0.01074 2.11235 A14 2.09455 -0.00015 0.00000 -0.00582 -0.00566 2.08889 A15 2.08699 -0.00006 0.00000 -0.00582 -0.00565 2.08135 A16 2.09622 -0.00035 0.00000 0.00318 0.00214 2.09837 A17 2.17440 -0.00244 0.00000 0.00817 0.00851 2.18291 A18 2.01256 0.00279 0.00000 -0.01131 -0.01099 2.00157 A19 2.09666 -0.00090 0.00000 0.00431 0.00373 2.10039 A20 2.16810 -0.00235 0.00000 0.05198 0.05213 2.22024 A21 2.01842 0.00325 0.00000 -0.05635 -0.05615 1.96227 A22 1.96251 -0.00211 0.00000 -0.11277 -0.11836 1.84415 A23 1.95662 -0.00159 0.00000 -0.10963 -0.11526 1.84136 A24 1.81192 0.00081 0.00000 -0.04910 -0.06597 1.74595 A25 1.83363 0.00452 0.00000 0.05101 0.05030 1.88393 A26 1.96892 -0.00149 0.00000 0.02776 0.02788 1.99680 A27 1.97071 -0.00212 0.00000 -0.00620 -0.00665 1.96406 A28 1.95640 -0.00185 0.00000 -0.02774 -0.02879 1.92761 A29 1.93469 -0.00038 0.00000 0.00781 0.00724 1.94193 A30 1.80325 0.00103 0.00000 -0.05485 -0.05501 1.74824 D1 -1.98125 0.00005 0.00000 -0.07127 -0.07109 -2.05234 D2 0.15489 -0.00008 0.00000 -0.05509 -0.05393 0.10095 D3 2.19144 -0.00123 0.00000 -0.11068 -0.11022 2.08122 D4 1.99808 0.00077 0.00000 0.01071 0.00969 2.00777 D5 -2.14897 0.00063 0.00000 0.02689 0.02685 -2.12213 D6 -0.11242 -0.00051 0.00000 -0.02870 -0.02944 -0.14186 D7 3.11395 0.00032 0.00000 -0.23983 -0.23974 2.87421 D8 -0.01867 0.00023 0.00000 -0.12689 -0.12681 -0.14548 D9 -0.03415 0.00038 0.00000 -0.28693 -0.28672 -0.32087 D10 3.11642 0.00029 0.00000 -0.17399 -0.17379 2.94262 D11 0.00776 -0.00008 0.00000 0.05678 0.05717 0.06493 D12 -3.12530 -0.00027 0.00000 0.08596 0.08612 -3.03918 D13 -3.12730 -0.00014 0.00000 0.10409 0.10441 -3.02289 D14 0.02283 -0.00034 0.00000 0.13327 0.13336 0.15619 D15 0.02227 -0.00035 0.00000 0.11990 0.11926 0.14153 D16 -3.12096 -0.00028 0.00000 0.15096 0.15037 -2.97059 D17 -3.11033 -0.00044 0.00000 0.23303 0.23308 -2.87725 D18 0.02962 -0.00037 0.00000 0.26410 0.26419 0.29381 D19 -3.13394 -0.00020 0.00000 0.04859 0.04830 -3.08564 D20 -0.00084 0.00000 0.00000 0.01953 0.01947 0.01863 D21 -0.00047 0.00004 0.00000 0.02056 0.02063 0.02016 D22 3.13263 0.00023 0.00000 -0.00850 -0.00820 3.12443 D23 0.00414 -0.00016 0.00000 -0.02702 -0.02723 -0.02310 D24 -3.14043 -0.00016 0.00000 -0.05099 -0.05189 3.09087 D25 3.13758 0.00008 0.00000 -0.05512 -0.05495 3.08263 D26 -0.00699 0.00007 0.00000 -0.07908 -0.07960 -0.08659 D27 -0.01519 0.00032 0.00000 -0.04392 -0.04417 -0.05935 D28 3.12914 0.00034 0.00000 -0.02211 -0.02309 3.10604 D29 3.12790 0.00026 0.00000 -0.07222 -0.07221 3.05570 D30 -0.01096 0.00027 0.00000 -0.05041 -0.05113 -0.06209 D31 -1.00038 0.00074 0.00000 0.08820 0.08061 -0.91978 D32 1.03342 -0.00069 0.00000 -0.12132 -0.11359 0.91983 D33 2.13964 0.00080 0.00000 0.11793 0.11020 2.24984 D34 -2.10975 -0.00062 0.00000 -0.09158 -0.08400 -2.19374 D35 -3.13802 0.00002 0.00000 0.08161 0.08117 -3.05685 D36 1.00094 -0.00004 0.00000 0.03020 0.03064 1.03157 D37 -1.00401 0.00005 0.00000 0.11014 0.11020 -0.89382 D38 0.00071 0.00001 0.00000 0.05871 0.05823 0.05894 D39 -2.14351 -0.00005 0.00000 0.00730 0.00770 -2.13581 D40 2.13473 0.00004 0.00000 0.08723 0.08725 2.22198 Item Value Threshold Converged? Maximum Force 0.004521 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.558769 0.001800 NO RMS Displacement 0.098445 0.001200 NO Predicted change in Energy=-5.114238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.802955 -0.052667 -0.043281 2 8 0 2.607403 -0.052975 1.168215 3 8 0 2.511242 0.055408 -1.311350 4 6 0 -3.127139 -0.667109 -0.058160 5 6 0 -1.930853 -1.394500 0.084650 6 6 0 -1.908751 1.439794 -0.002590 7 6 0 -3.118802 0.720599 -0.062545 8 1 0 -4.062257 -1.204218 -0.216685 9 1 0 -1.960481 -2.452598 0.335373 10 1 0 -1.911904 2.525502 0.045855 11 1 0 -4.062755 1.266226 -0.077610 12 6 0 -0.731369 -0.706955 0.044967 13 6 0 -0.721077 0.733022 0.036649 14 6 0 0.641342 -1.351177 -0.029112 15 6 0 0.671356 1.296220 0.041258 16 1 0 0.675588 -2.094647 0.820776 17 1 0 0.595657 -2.058020 -0.906876 18 1 0 0.817043 1.963116 0.916875 19 1 0 0.814203 2.024010 -0.785386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454256 0.000000 3 O 1.456485 2.483795 0.000000 4 C 4.968258 5.896280 5.820984 0.000000 5 C 3.969661 4.854850 4.876808 1.407335 0.000000 6 C 4.000732 4.898447 4.813078 2.434460 2.835722 7 C 4.982169 5.907843 5.805117 1.387741 2.430337 8 H 5.979703 6.908522 6.782023 1.089983 2.160993 9 H 4.479565 5.226603 5.384988 2.168854 1.087801 10 H 4.522729 5.322816 5.244768 3.417658 3.920240 11 H 6.012255 6.912552 6.797472 2.147916 3.413326 12 C 2.618908 3.582844 3.596570 2.398319 1.383132 13 C 2.644699 3.602362 3.567092 2.785407 2.447900 14 C 1.742319 2.642785 2.668172 3.830174 2.575074 15 C 1.762714 2.615078 2.598912 4.277045 3.743441 16 H 2.487415 2.832145 3.540949 4.155854 2.797432 17 H 2.494956 3.517574 2.880909 4.063762 2.794036 18 H 2.440759 2.707985 3.387425 4.839974 4.417818 19 H 2.416804 3.368382 2.651787 4.827541 4.469732 6 7 8 9 10 6 C 0.000000 7 C 1.408921 0.000000 8 H 3.416756 2.149137 0.000000 9 H 3.907379 3.401357 2.506129 0.000000 10 H 1.086794 2.173943 4.313208 4.986749 0.000000 11 H 2.162287 1.090404 2.474355 4.291825 2.495432 12 C 2.448882 2.783758 3.377950 2.154604 3.441286 13 C 1.382619 2.399809 3.870473 3.431258 2.152008 14 C 3.780634 4.293257 4.709631 2.848764 4.642556 15 C 2.584471 3.835025 5.359647 4.589848 2.860837 16 H 4.455223 4.806586 4.931163 2.704183 5.351766 17 H 4.395963 4.714958 4.785552 2.869271 5.310766 18 H 2.923907 4.241932 5.926595 5.248934 2.919264 19 H 2.892846 4.205937 5.875775 5.384700 2.893806 11 12 13 14 15 11 H 0.000000 12 C 3.873835 0.000000 13 C 3.385879 1.440038 0.000000 14 C 5.383463 1.518171 2.490862 0.000000 15 C 4.735698 2.445478 1.502026 2.648502 0.000000 16 H 5.878304 2.122992 3.249806 1.129704 3.479317 17 H 5.782655 2.119523 3.227064 1.127911 3.486490 18 H 5.028626 3.207348 2.157253 3.451130 1.110261 19 H 4.985970 3.245990 2.167828 3.463195 1.110597 16 17 18 19 16 H 0.000000 17 H 1.729888 0.000000 18 H 4.061365 4.420929 0.000000 19 H 4.422930 4.089681 1.703352 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 16 0 1.810808 0.031153 0.019804 2 8 0 2.609451 0.053791 -1.195316 3 8 0 2.524133 -0.113866 1.281345 4 6 0 -3.113498 0.688303 0.074081 5 6 0 -1.911483 1.408416 -0.057021 6 6 0 -1.914179 -1.427245 -0.038556 7 6 0 -3.117485 -0.699124 0.044817 8 1 0 -4.043037 1.229594 0.250216 9 1 0 -1.932891 2.472504 -0.281896 10 1 0 -1.927220 -2.511389 -0.113263 11 1 0 -4.066172 -1.236649 0.051359 12 6 0 -0.717987 0.709609 -0.039967 13 6 0 -0.720465 -0.730181 -0.066574 14 6 0 0.660737 1.339770 0.042863 15 6 0 0.666866 -1.305302 -0.091747 16 1 0 0.697550 2.103310 -0.788931 17 1 0 0.625520 2.025484 0.937703 18 1 0 0.802445 -1.952012 -0.983970 19 1 0 0.807166 -2.054158 0.716310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5343612 0.6698991 0.5955723 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 340.4269476579 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013633 0.002683 -0.001208 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.923016457378E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9973 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 16 0.014047713 0.010010089 -0.000472690 2 8 -0.004149514 -0.004821848 -0.003024594 3 8 -0.005102283 -0.006875801 0.004505285 4 6 -0.002314011 -0.002082973 -0.002035225 5 6 -0.000122027 0.000468623 0.005781525 6 6 -0.000110793 -0.000611471 0.004469523 7 6 -0.001472818 0.003940210 0.000474244 8 1 -0.000605245 -0.000599185 0.004904749 9 1 -0.000273688 -0.002063864 -0.008207522 10 1 -0.000631230 0.000644710 -0.001622174 11 1 0.000353381 0.000528842 -0.002443278 12 6 0.014006477 0.014509323 -0.001330404 13 6 0.016692457 -0.017020922 -0.005099623 14 6 -0.034937143 -0.020320464 0.004871446 15 6 -0.017337545 0.012346012 0.000634179 16 1 0.010083139 0.007931756 -0.004268631 17 1 0.009851172 0.007967944 0.002996247 18 1 0.001896599 -0.002637655 0.002764351 19 1 0.000125360 -0.001313327 -0.002897408 ------------------------------------------------------------------- Cartesian Forces: Max 0.034937143 RMS 0.008509244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018302086 RMS 0.004688521 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03760 0.00416 0.00935 0.01266 0.01515 Eigenvalues --- 0.02162 0.02507 0.02788 0.03016 0.03216 Eigenvalues --- 0.03414 0.04346 0.05242 0.06298 0.07713 Eigenvalues --- 0.08938 0.09720 0.09889 0.10839 0.10931 Eigenvalues --- 0.11008 0.12567 0.13890 0.14352 0.14941 Eigenvalues --- 0.15609 0.16093 0.16316 0.18985 0.22544 Eigenvalues --- 0.25234 0.25806 0.25857 0.26293 0.26432 Eigenvalues --- 0.26662 0.27520 0.28114 0.28163 0.35657 Eigenvalues --- 0.39374 0.45357 0.46460 0.50880 0.51259 Eigenvalues --- 0.52030 0.53255 0.54021 0.67869 0.74751 Eigenvalues --- 6.39148 Eigenvectors required to have negative eigenvalues: D34 D1 D4 D3 D18 1 -0.38424 -0.32831 -0.26894 -0.25334 -0.24372 D32 A24 D2 D6 D29 1 -0.24097 -0.23545 -0.20821 -0.19398 0.18647 RFO step: Lambda0=4.755782808D-05 Lambda=-1.41008589D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05415278 RMS(Int)= 0.00352911 Iteration 2 RMS(Cart)= 0.00347471 RMS(Int)= 0.00181476 Iteration 3 RMS(Cart)= 0.00002747 RMS(Int)= 0.00181469 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00181469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74814 -0.00481 0.00000 -0.01314 -0.01314 2.73500 R2 2.75236 -0.00691 0.00000 -0.01735 -0.01735 2.73501 R3 3.33105 0.00432 0.00000 0.02200 0.02200 3.35305 R4 2.65948 0.00177 0.00000 -0.00714 -0.00719 2.65229 R5 2.62245 0.00199 0.00000 0.01402 0.01401 2.63646 R6 2.05977 0.00010 0.00000 -0.00097 -0.00097 2.05879 R7 2.05565 0.00012 0.00000 0.00071 0.00071 2.05635 R8 2.61374 0.00376 0.00000 0.01812 0.01809 2.63183 R9 2.66248 -0.00007 0.00000 -0.01110 -0.01107 2.65141 R10 2.05374 0.00057 0.00000 0.00311 0.00311 2.05685 R11 2.61277 0.00303 0.00000 0.01920 0.01924 2.63201 R12 2.06057 -0.00001 0.00000 -0.00165 -0.00165 2.05891 R13 2.72128 -0.00776 0.00000 -0.03700 -0.03699 2.68428 R14 2.86893 -0.01187 0.00000 -0.05040 -0.05040 2.81853 R15 2.83842 -0.00723 0.00000 -0.02144 -0.02144 2.81698 R16 2.13483 -0.00813 0.00000 -0.03372 -0.03372 2.10111 R17 2.13144 -0.00772 0.00000 -0.03055 -0.03055 2.10089 R18 2.09809 0.00084 0.00000 0.00174 0.00174 2.09983 R19 2.09872 0.00131 0.00000 0.00102 0.00102 2.09975 A1 2.04464 -0.00152 0.00000 0.02041 0.01876 2.06341 A2 1.89159 0.00699 0.00000 0.01927 0.01829 1.90989 A3 1.87251 0.01022 0.00000 0.03999 0.03902 1.91153 A4 2.10838 -0.00191 0.00000 -0.00582 -0.00609 2.10229 A5 2.08212 0.00047 0.00000 0.00267 0.00276 2.08488 A6 2.09145 0.00145 0.00000 0.00382 0.00391 2.09536 A7 2.09784 -0.00113 0.00000 -0.00111 -0.00162 2.09622 A8 2.06841 0.00131 0.00000 0.01343 0.01257 2.08098 A9 2.11035 0.00004 0.00000 -0.00534 -0.00585 2.10450 A10 2.10523 -0.00231 0.00000 -0.00878 -0.00875 2.09648 A11 2.06920 0.00319 0.00000 0.01476 0.01462 2.08382 A12 2.10819 -0.00085 0.00000 -0.00556 -0.00553 2.10266 A13 2.11235 -0.00180 0.00000 -0.00903 -0.00924 2.10311 A14 2.08889 0.00154 0.00000 0.00593 0.00595 2.09484 A15 2.08135 0.00029 0.00000 0.00375 0.00377 2.08512 A16 2.09837 0.00092 0.00000 0.00008 -0.00014 2.09823 A17 2.18291 -0.00175 0.00000 -0.00744 -0.00734 2.17556 A18 2.00157 0.00083 0.00000 0.00754 0.00764 2.00921 A19 2.10039 -0.00148 0.00000 -0.00521 -0.00535 2.09504 A20 2.22024 -0.00837 0.00000 -0.04600 -0.04594 2.17430 A21 1.96227 0.00986 0.00000 0.05136 0.05142 2.01369 A22 1.84415 0.01830 0.00000 0.11529 0.10966 1.95382 A23 1.84136 0.01669 0.00000 0.11052 0.10484 1.94620 A24 1.74595 0.00068 0.00000 0.04534 0.03384 1.77980 A25 1.88393 -0.00535 0.00000 -0.04310 -0.04363 1.84031 A26 1.99680 -0.00185 0.00000 -0.02871 -0.02882 1.96798 A27 1.96406 0.00190 0.00000 0.00577 0.00577 1.96982 A28 1.92761 0.00355 0.00000 0.01934 0.01817 1.94578 A29 1.94193 0.00092 0.00000 0.00519 0.00483 1.94676 A30 1.74824 0.00158 0.00000 0.04871 0.04851 1.79676 D1 -2.05234 0.00392 0.00000 0.02439 0.02441 -2.02793 D2 0.10095 0.00320 0.00000 -0.00289 -0.00194 0.09901 D3 2.08122 0.00529 0.00000 0.04451 0.04479 2.12601 D4 2.00777 -0.00541 0.00000 -0.03950 -0.04032 1.96745 D5 -2.12213 -0.00613 0.00000 -0.06678 -0.06666 -2.18879 D6 -0.14186 -0.00404 0.00000 -0.01938 -0.01994 -0.16179 D7 2.87421 0.00392 0.00000 0.12791 0.12784 3.00205 D8 -0.14548 0.00180 0.00000 0.06402 0.06400 -0.08149 D9 -0.32087 0.00406 0.00000 0.14234 0.14235 -0.17852 D10 2.94262 0.00194 0.00000 0.07846 0.07850 3.02112 D11 0.06493 -0.00085 0.00000 -0.02788 -0.02775 0.03719 D12 -3.03918 -0.00175 0.00000 -0.04814 -0.04806 -3.08724 D13 -3.02289 -0.00096 0.00000 -0.04236 -0.04230 -3.06519 D14 0.15619 -0.00187 0.00000 -0.06261 -0.06262 0.09357 D15 0.14153 -0.00155 0.00000 -0.06061 -0.06086 0.08067 D16 -2.97059 -0.00141 0.00000 -0.06853 -0.06877 -3.03936 D17 -2.87725 -0.00360 0.00000 -0.12529 -0.12534 -3.00259 D18 0.29381 -0.00346 0.00000 -0.13321 -0.13325 0.16056 D19 -3.08564 -0.00091 0.00000 -0.02507 -0.02513 -3.11076 D20 0.01863 0.00001 0.00000 -0.00485 -0.00488 0.01376 D21 0.02016 -0.00018 0.00000 -0.01195 -0.01190 0.00826 D22 3.12443 0.00075 0.00000 0.00826 0.00835 3.13278 D23 -0.02310 0.00017 0.00000 0.01433 0.01426 -0.00884 D24 3.09087 0.00042 0.00000 0.02263 0.02234 3.11321 D25 3.08263 0.00088 0.00000 0.02740 0.02747 3.11010 D26 -0.08659 0.00113 0.00000 0.03571 0.03556 -0.05103 D27 -0.05935 0.00077 0.00000 0.02334 0.02321 -0.03614 D28 3.10604 0.00081 0.00000 0.01752 0.01721 3.12326 D29 3.05570 0.00060 0.00000 0.03024 0.03017 3.08587 D30 -0.06209 0.00064 0.00000 0.02442 0.02417 -0.03792 D31 -0.91978 -0.00666 0.00000 -0.07419 -0.07883 -0.99860 D32 0.91983 0.00690 0.00000 0.05838 0.06303 0.98287 D33 2.24984 -0.00653 0.00000 -0.08162 -0.08628 2.16356 D34 -2.19374 0.00703 0.00000 0.05095 0.05559 -2.13815 D35 -3.05685 -0.00182 0.00000 -0.02219 -0.02231 -3.07917 D36 1.03157 0.00184 0.00000 0.03089 0.03121 1.06278 D37 -0.89382 -0.00251 0.00000 -0.04117 -0.04129 -0.93510 D38 0.05894 -0.00171 0.00000 -0.01506 -0.01524 0.04371 D39 -2.13581 0.00195 0.00000 0.03801 0.03828 -2.09753 D40 2.22198 -0.00241 0.00000 -0.03404 -0.03421 2.18777 Item Value Threshold Converged? Maximum Force 0.018302 0.000450 NO RMS Force 0.004689 0.000300 NO Maximum Displacement 0.283247 0.001800 NO RMS Displacement 0.053617 0.001200 NO Predicted change in Energy=-8.279764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.787787 -0.035510 -0.030852 2 8 0 2.574132 -0.062621 1.183893 3 8 0 2.486391 -0.024173 -1.298335 4 6 0 -3.141154 -0.660568 -0.034975 5 6 0 -1.945557 -1.390656 0.051157 6 6 0 -1.899572 1.427379 -0.003830 7 6 0 -3.119030 0.734405 -0.039936 8 1 0 -4.087142 -1.191638 -0.135022 9 1 0 -1.973688 -2.470142 0.185485 10 1 0 -1.890224 2.515491 0.021081 11 1 0 -4.053483 1.294421 -0.055834 12 6 0 -0.730438 -0.710381 0.032911 13 6 0 -0.706216 0.709863 0.027144 14 6 0 0.608298 -1.366629 -0.008242 15 6 0 0.651316 1.325673 0.032007 16 1 0 0.755709 -2.063829 0.845227 17 1 0 0.701489 -2.048187 -0.881608 18 1 0 0.802334 1.970872 0.923992 19 1 0 0.780449 2.035260 -0.813238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447301 0.000000 3 O 1.447304 2.484076 0.000000 4 C 4.968418 5.874323 5.802616 0.000000 5 C 3.972531 4.845034 4.830173 1.403531 0.000000 6 C 3.967039 4.862594 4.797856 2.429407 2.818947 7 C 4.966860 5.877508 5.794804 1.395157 2.429242 8 H 5.988512 6.883807 6.776992 1.089467 2.158856 9 H 4.485859 5.241721 5.298754 2.164749 1.088176 10 H 4.476390 5.284815 5.229294 3.413988 3.906654 11 H 5.990808 6.877773 6.786196 2.157489 3.415323 12 C 2.607868 3.558727 3.548393 2.412186 1.392703 13 C 2.603650 3.563072 3.533899 2.794793 2.439001 14 C 1.778646 2.643128 2.644572 3.815446 2.554659 15 C 1.774356 2.636555 2.638067 4.281643 3.757999 16 H 2.438601 2.725104 3.427874 4.234317 2.894918 17 H 2.440224 3.422800 2.730599 4.172312 2.882577 18 H 2.430723 2.709596 3.428555 4.836858 4.428613 19 H 2.432067 3.406895 2.717871 4.822049 4.462644 6 7 8 9 10 6 C 0.000000 7 C 1.403066 0.000000 8 H 3.414956 2.157759 0.000000 9 H 3.902820 3.410534 2.490781 0.000000 10 H 1.088437 2.164706 4.312032 4.989041 0.000000 11 H 2.158637 1.089529 2.487547 4.307634 2.485280 12 C 2.436851 2.792504 3.395184 2.160025 3.428045 13 C 1.392799 2.413871 3.882354 3.426951 2.159214 14 C 3.754453 4.278822 4.700410 2.814591 4.616744 15 C 2.553167 3.817104 5.368216 4.617620 2.806281 16 H 4.467656 4.860784 5.017451 2.837245 5.352602 17 H 4.428947 4.800791 4.921591 2.910894 5.325315 18 H 2.908013 4.223163 5.918611 5.289073 2.891665 19 H 2.864817 4.182840 5.879310 5.374139 2.838874 11 12 13 14 15 11 H 0.000000 12 C 3.881975 0.000000 13 C 3.398940 1.420462 0.000000 14 C 5.368021 1.491499 2.457848 0.000000 15 C 4.705723 2.460642 1.490683 2.692946 0.000000 16 H 5.934482 2.168020 3.240348 1.111857 3.487255 17 H 5.870663 2.162519 3.227120 1.111744 3.495732 18 H 4.999661 3.214426 2.161065 3.470680 1.111182 19 H 4.948677 3.246119 2.161733 3.500072 1.111138 16 17 18 19 16 H 0.000000 17 H 1.727757 0.000000 18 H 4.035739 4.407175 0.000000 19 H 4.421951 4.084782 1.738560 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 16 0 1.805875 0.000977 0.013636 2 8 0 2.588433 0.029695 -1.203515 3 8 0 2.508510 -0.033215 1.278478 4 6 0 -3.113809 0.694604 0.041480 5 6 0 -1.908422 1.408807 -0.041317 6 6 0 -1.901638 -1.410013 -0.015526 7 6 0 -3.111164 -0.700518 0.031993 8 1 0 -4.051941 1.237744 0.150310 9 1 0 -1.921916 2.489913 -0.164418 10 1 0 -1.907581 -2.497833 -0.051678 11 1 0 -4.053293 -1.247589 0.045397 12 6 0 -0.702874 0.711508 -0.034341 13 6 0 -0.698482 -0.708919 -0.043290 14 6 0 0.645034 1.348570 0.008876 15 6 0 0.650288 -1.343509 -0.059258 16 1 0 0.799303 2.052444 -0.837877 17 1 0 0.750676 2.019687 0.888885 18 1 0 0.789275 -1.981484 -0.958366 19 1 0 0.772333 -2.063537 0.778174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5297315 0.6751272 0.5993227 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 340.8620413234 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009499 -0.000116 0.000826 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100444249983 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 16 0.002203516 -0.001045814 -0.000209988 2 8 -0.001034750 -0.000370892 0.000290130 3 8 -0.001144247 -0.000363321 0.000017871 4 6 0.000435991 -0.000299568 -0.001564352 5 6 -0.000339596 0.000905236 0.002647672 6 6 -0.000124008 -0.000013079 0.003058542 7 6 0.000134851 0.000280518 -0.000023480 8 1 -0.000295654 0.000017593 0.003153690 9 1 0.000256806 -0.000541652 -0.004375710 10 1 0.000071816 -0.000002150 -0.000964673 11 1 0.000038134 -0.000068949 -0.001235477 12 6 0.001867820 0.000521141 -0.000084485 13 6 -0.000325291 -0.000831500 -0.002744324 14 6 -0.000877125 -0.003357506 0.002224479 15 6 -0.001862883 0.003050321 0.000021737 16 1 0.000278022 0.002061594 0.000574723 17 1 0.000160933 0.002061775 -0.000735846 18 1 0.000224619 -0.000965134 0.000361107 19 1 0.000331043 -0.001038611 -0.000411616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004375710 RMS 0.001418443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003831879 RMS 0.001050578 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 15 19 20 21 22 23 24 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00823 -0.00037 0.00700 0.01025 0.01432 Eigenvalues --- 0.02033 0.02310 0.02772 0.03016 0.03228 Eigenvalues --- 0.03327 0.04619 0.05210 0.06240 0.07631 Eigenvalues --- 0.08948 0.09708 0.09913 0.10874 0.10946 Eigenvalues --- 0.11021 0.12929 0.13906 0.14574 0.15027 Eigenvalues --- 0.15643 0.16133 0.16322 0.18769 0.22555 Eigenvalues --- 0.25235 0.25827 0.25995 0.26331 0.26433 Eigenvalues --- 0.26664 0.27535 0.28134 0.28177 0.35704 Eigenvalues --- 0.39356 0.45336 0.46463 0.50889 0.51250 Eigenvalues --- 0.52055 0.53267 0.54065 0.67887 0.74812 Eigenvalues --- 6.36699 Eigenvectors required to have negative eigenvalues: D31 D28 D40 D3 D24 1 0.34556 -0.31136 0.27763 -0.24694 0.22782 D1 D6 A24 A30 D4 1 -0.21844 -0.21654 -0.19672 -0.19502 -0.18804 RFO step: Lambda0=1.663541605D-04 Lambda=-3.67869668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17592734 RMS(Int)= 0.03028869 Iteration 2 RMS(Cart)= 0.02791560 RMS(Int)= 0.00106340 Iteration 3 RMS(Cart)= 0.00077096 RMS(Int)= 0.00069720 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00069720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73500 -0.00031 0.00000 -0.00112 -0.00112 2.73388 R2 2.73501 -0.00057 0.00000 0.00077 0.00077 2.73578 R3 3.35305 0.00138 0.00000 0.00801 0.00801 3.36106 R4 2.65229 -0.00001 0.00000 -0.00138 -0.00159 2.65070 R5 2.63646 0.00049 0.00000 -0.00017 -0.00064 2.63582 R6 2.05879 -0.00004 0.00000 -0.00018 -0.00018 2.05862 R7 2.05635 -0.00001 0.00000 0.00046 0.00046 2.05681 R8 2.63183 -0.00028 0.00000 -0.00391 -0.00363 2.62820 R9 2.65141 -0.00006 0.00000 0.00115 0.00086 2.65227 R10 2.05685 -0.00002 0.00000 -0.00076 -0.00076 2.05609 R11 2.63201 -0.00035 0.00000 -0.00494 -0.00474 2.62727 R12 2.05891 -0.00005 0.00000 -0.00029 -0.00029 2.05862 R13 2.68428 -0.00187 0.00000 0.00244 0.00293 2.68721 R14 2.81853 -0.00079 0.00000 0.00337 0.00337 2.82189 R15 2.81698 -0.00147 0.00000 -0.00041 -0.00041 2.81657 R16 2.10111 -0.00081 0.00000 -0.00809 -0.00809 2.09302 R17 2.10089 -0.00067 0.00000 0.00657 0.00657 2.10747 R18 2.09983 -0.00024 0.00000 0.00040 0.00040 2.10023 R19 2.09975 -0.00031 0.00000 -0.00526 -0.00526 2.09449 A1 2.06341 0.00110 0.00000 0.01278 0.01277 2.07617 A2 1.90989 -0.00018 0.00000 -0.00307 -0.00307 1.90682 A3 1.91153 -0.00012 0.00000 -0.01142 -0.01142 1.90011 A4 2.10229 0.00008 0.00000 0.00365 0.00083 2.10312 A5 2.08488 0.00002 0.00000 0.00147 0.00105 2.08593 A6 2.09536 -0.00009 0.00000 -0.00202 -0.00242 2.09294 A7 2.09622 0.00028 0.00000 0.00327 0.00093 2.09715 A8 2.08098 -0.00022 0.00000 0.00423 0.00065 2.08163 A9 2.10450 -0.00002 0.00000 -0.00052 -0.00283 2.10168 A10 2.09648 0.00043 0.00000 0.00317 0.00355 2.10003 A11 2.08382 -0.00076 0.00000 -0.00405 -0.00520 2.07862 A12 2.10266 0.00034 0.00000 0.00148 0.00185 2.10451 A13 2.10311 -0.00014 0.00000 0.00143 -0.00067 2.10244 A14 2.09484 0.00002 0.00000 -0.00113 -0.00067 2.09416 A15 2.08512 0.00012 0.00000 0.00048 0.00092 2.08604 A16 2.09823 -0.00008 0.00000 -0.00355 -0.00426 2.09396 A17 2.17556 0.00149 0.00000 0.00459 0.00408 2.17965 A18 2.00921 -0.00141 0.00000 0.00008 -0.00044 2.00877 A19 2.09504 0.00119 0.00000 0.00641 0.00551 2.10056 A20 2.17430 0.00265 0.00000 0.01639 0.01581 2.19011 A21 2.01369 -0.00383 0.00000 -0.02171 -0.02223 1.99147 A22 1.95382 0.00010 0.00000 -0.00666 -0.00669 1.94712 A23 1.94620 -0.00017 0.00000 -0.03788 -0.03791 1.90829 A24 1.77980 0.00192 0.00000 0.03099 0.03092 1.81072 A25 1.84031 -0.00351 0.00000 0.00080 0.00072 1.84102 A26 1.96798 0.00046 0.00000 -0.01011 -0.01014 1.95784 A27 1.96982 0.00059 0.00000 0.00408 0.00396 1.97378 A28 1.94578 0.00115 0.00000 -0.00450 -0.00451 1.94127 A29 1.94676 0.00131 0.00000 0.01964 0.01958 1.96634 A30 1.79676 0.00025 0.00000 -0.00953 -0.00951 1.78725 D1 -2.02793 0.00071 0.00000 0.16755 0.16755 -1.86038 D2 0.09901 0.00006 0.00000 0.15662 0.15662 0.25564 D3 2.12601 0.00110 0.00000 0.14036 0.14036 2.26637 D4 1.96745 -0.00051 0.00000 0.16201 0.16200 2.12945 D5 -2.18879 -0.00116 0.00000 0.15107 0.15108 -2.03771 D6 -0.16179 -0.00012 0.00000 0.13482 0.13481 -0.02698 D7 3.00205 0.00176 0.00000 0.29578 0.29583 -2.98530 D8 -0.08149 0.00096 0.00000 0.15895 0.15887 0.07738 D9 -0.17852 0.00219 0.00000 0.38726 0.38745 0.20893 D10 3.02112 0.00139 0.00000 0.25044 0.25049 -3.01157 D11 0.03719 -0.00043 0.00000 -0.14283 -0.14278 -0.10559 D12 -3.08724 -0.00079 0.00000 -0.19568 -0.19557 3.00038 D13 -3.06519 -0.00086 0.00000 -0.23494 -0.23484 2.98315 D14 0.09357 -0.00122 0.00000 -0.28779 -0.28764 -0.19407 D15 0.08067 -0.00105 0.00000 -0.06544 -0.06543 0.01524 D16 -3.03936 -0.00119 0.00000 -0.13225 -0.13220 3.11162 D17 -3.00259 -0.00187 0.00000 -0.20306 -0.20288 3.07772 D18 0.16056 -0.00201 0.00000 -0.26987 -0.26966 -0.10909 D19 -3.11076 -0.00052 0.00000 -0.00043 -0.00026 -3.11103 D20 0.01376 -0.00016 0.00000 0.05211 0.05227 0.06603 D21 0.00826 -0.00001 0.00000 0.03038 0.03051 0.03877 D22 3.13278 0.00035 0.00000 0.08292 0.08304 -3.06737 D23 -0.00884 -0.00009 0.00000 0.06290 0.06274 0.05390 D24 3.11321 0.00009 0.00000 0.13391 0.13453 -3.03544 D25 3.11010 0.00042 0.00000 0.09384 0.09361 -3.07947 D26 -0.05103 0.00060 0.00000 0.16485 0.16540 0.11437 D27 -0.03614 0.00062 0.00000 -0.04521 -0.04525 -0.08139 D28 3.12326 0.00039 0.00000 -0.11030 -0.10967 3.01359 D29 3.08587 0.00077 0.00000 0.01555 0.01529 3.10116 D30 -0.03792 0.00055 0.00000 -0.04954 -0.04912 -0.08704 D31 -0.99860 -0.00106 0.00000 0.27523 0.27525 -0.72335 D32 0.98287 0.00127 0.00000 0.28636 0.28644 1.26930 D33 2.16356 -0.00120 0.00000 0.21151 0.21143 2.37499 D34 -2.13815 0.00113 0.00000 0.22264 0.22261 -1.91554 D35 -3.07917 -0.00032 0.00000 -0.16327 -0.16323 3.04080 D36 1.06278 0.00071 0.00000 -0.14882 -0.14875 0.91403 D37 -0.93510 -0.00111 0.00000 -0.14630 -0.14615 -1.08125 D38 0.04371 -0.00011 0.00000 -0.09498 -0.09511 -0.05140 D39 -2.09753 0.00093 0.00000 -0.08053 -0.08063 -2.17817 D40 2.18777 -0.00089 0.00000 -0.07800 -0.07803 2.10973 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.933476 0.001800 NO RMS Displacement 0.190007 0.001200 NO Predicted change in Energy=-3.714134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.768687 -0.060094 0.112428 2 8 0 2.296663 -0.104817 1.458609 3 8 0 2.692217 -0.033882 -1.002144 4 6 0 -3.126170 -0.659513 0.143774 5 6 0 -1.930093 -1.387588 0.061048 6 6 0 -1.907044 1.430300 -0.072247 7 6 0 -3.119849 0.729343 0.015110 8 1 0 -4.058103 -1.180984 0.358952 9 1 0 -1.953768 -2.474812 0.015871 10 1 0 -1.903987 2.515965 -0.143959 11 1 0 -4.060788 1.274249 -0.051642 12 6 0 -0.724773 -0.703972 -0.057900 13 6 0 -0.713164 0.717880 -0.075728 14 6 0 0.620602 -1.349101 -0.118462 15 6 0 0.651384 1.315997 -0.033902 16 1 0 0.703867 -2.185362 0.602969 17 1 0 0.749773 -1.841331 -1.110807 18 1 0 0.752059 2.029888 0.811926 19 1 0 0.863888 1.956865 -0.912871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446707 0.000000 3 O 1.447711 2.493351 0.000000 4 C 4.931521 5.607458 5.963067 0.000000 5 C 3.930121 4.632941 4.932408 1.402689 0.000000 6 C 3.970689 4.729826 4.915459 2.429043 2.821133 7 C 4.952824 5.667285 5.949574 1.394817 2.428791 8 H 5.938741 6.538382 6.981064 1.089373 2.158670 9 H 4.438114 5.075877 5.345996 2.164762 1.088420 10 H 4.493367 5.204054 5.325720 3.414700 3.909020 11 H 5.982488 6.678312 6.943899 2.156649 3.411442 12 C 2.580878 3.433345 3.607830 2.410261 1.390783 13 C 2.607725 3.477079 3.608326 2.787111 2.435697 14 C 1.741537 2.616215 2.608120 3.818716 2.557293 15 C 1.778596 2.636900 2.631476 4.266629 3.739307 16 H 2.427187 2.756408 3.340477 4.148284 2.804972 17 H 2.388995 3.465580 2.655517 4.241886 2.959866 18 H 2.427108 2.713110 3.363660 4.766546 4.408730 19 H 2.436805 3.453591 2.704409 4.886972 4.465447 6 7 8 9 10 6 C 0.000000 7 C 1.403520 0.000000 8 H 3.410541 2.155899 0.000000 9 H 3.906385 3.409744 2.493977 0.000000 10 H 1.088035 2.166943 4.308198 4.993583 0.000000 11 H 2.159488 1.089377 2.489330 4.301110 2.490415 12 C 2.439895 2.792152 3.392993 2.156790 3.430152 13 C 1.390289 2.408426 3.870820 3.426480 2.157736 14 C 3.757153 4.281208 4.706003 2.812943 4.616593 15 C 2.561268 3.816906 5.344953 4.599949 2.825236 16 H 4.510630 4.843748 4.872851 2.737058 5.427825 17 H 4.340605 4.780170 5.070692 2.996637 5.192616 18 H 2.865675 4.161491 5.801081 5.314840 2.864361 19 H 2.943125 4.270612 5.974080 5.333058 2.926594 11 12 13 14 15 11 H 0.000000 12 C 3.878452 0.000000 13 C 3.393627 1.422011 0.000000 14 C 5.366734 1.493282 2.460319 0.000000 15 C 4.712390 2.444312 1.490465 2.666618 0.000000 16 H 5.924471 2.161545 3.301124 1.107577 3.559196 17 H 5.828392 2.139271 3.124281 1.115223 3.337383 18 H 4.947750 3.226704 2.157817 3.507203 1.111395 19 H 5.045801 3.214790 2.173243 3.408766 1.108357 16 17 18 19 16 H 0.000000 17 H 1.748568 0.000000 18 H 4.220701 4.322411 0.000000 19 H 4.413776 3.805061 1.729960 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 16 0 1.794779 0.007152 -0.042708 2 8 0 2.339949 0.090156 -1.380192 3 8 0 2.703892 -0.080506 1.080544 4 6 0 -3.085369 0.714169 -0.107356 5 6 0 -1.875069 1.412363 0.016067 6 6 0 -1.914009 -1.408359 0.044429 7 6 0 -3.110367 -0.678306 -0.030515 8 1 0 -4.003229 1.263498 -0.313522 9 1 0 -1.875998 2.497425 0.101489 10 1 0 -1.935081 -2.495742 0.075631 11 1 0 -4.063505 -1.204613 0.005160 12 6 0 -0.686206 0.698627 0.123140 13 6 0 -0.705274 -0.722823 0.088058 14 6 0 0.671841 1.311510 0.223020 15 6 0 0.646558 -1.348664 0.039479 16 1 0 0.781781 2.171898 -0.465726 17 1 0 0.799430 1.763703 1.234438 18 1 0 0.742213 -2.032765 -0.831185 19 1 0 0.834564 -2.026141 0.896295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5310240 0.6812255 0.6057702 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 341.5246444213 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.011889 -0.011616 0.002011 Ang= -1.92 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) = -0.985512731143E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 16 0.009697009 0.011325755 0.002725767 2 8 0.001087964 0.000126634 0.000116954 3 8 0.001083648 -0.000251064 -0.000536714 4 6 -0.000817595 0.000356393 0.002773809 5 6 -0.000115355 -0.001177824 -0.005867441 6 6 -0.000480305 0.000125960 -0.002255136 7 6 -0.000146153 0.000400154 -0.001589770 8 1 -0.000757756 -0.000641133 -0.004262413 9 1 0.000096034 -0.000282618 0.004207111 10 1 -0.000050690 0.000122313 0.000587261 11 1 -0.000061127 0.000400952 0.003312842 12 6 -0.001566906 0.002031418 0.003368496 13 6 0.004167329 -0.002279072 0.002616409 14 6 -0.012872325 -0.011658776 -0.006698099 15 6 -0.001189519 0.005304333 0.000398080 16 1 0.001495451 0.000095055 0.001635631 17 1 0.000837666 -0.002018911 0.000218507 18 1 -0.000272639 -0.000589821 0.000663006 19 1 -0.000134730 -0.001389749 -0.001414299 ------------------------------------------------------------------- Cartesian Forces: Max 0.012872325 RMS 0.003678686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045950151 RMS 0.009061192 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00235 0.00262 0.00668 0.01265 0.01517 Eigenvalues --- 0.02037 0.02307 0.02768 0.03012 0.03231 Eigenvalues --- 0.03315 0.04602 0.05276 0.06159 0.07624 Eigenvalues --- 0.08941 0.09707 0.09906 0.10864 0.10941 Eigenvalues --- 0.11018 0.12921 0.13907 0.14642 0.15017 Eigenvalues --- 0.15643 0.16139 0.16320 0.18720 0.22548 Eigenvalues --- 0.25235 0.25828 0.25999 0.26333 0.26432 Eigenvalues --- 0.26664 0.27535 0.28131 0.28174 0.35693 Eigenvalues --- 0.39345 0.45306 0.46462 0.50888 0.51250 Eigenvalues --- 0.52042 0.53236 0.54059 0.67885 0.74808 Eigenvalues --- 6.37453 Eigenvectors required to have negative eigenvalues: D31 D36 D32 D28 D39 1 0.39633 -0.35646 0.26607 -0.22409 -0.21579 D10 D9 D35 D15 D33 1 -0.20991 -0.18410 -0.17864 0.17365 0.17279 RFO step: Lambda0=1.350598189D-03 Lambda=-4.58092971D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08768460 RMS(Int)= 0.00649682 Iteration 2 RMS(Cart)= 0.00562811 RMS(Int)= 0.00050375 Iteration 3 RMS(Cart)= 0.00003829 RMS(Int)= 0.00050214 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73388 0.00050 0.00000 -0.00038 -0.00038 2.73350 R2 2.73578 0.00110 0.00000 0.00359 0.00359 2.73937 R3 3.36106 -0.00102 0.00000 -0.04004 -0.04004 3.32102 R4 2.65070 -0.00189 0.00000 0.00045 -0.00007 2.65063 R5 2.63582 -0.00408 0.00000 0.00453 0.00416 2.63998 R6 2.05862 0.00011 0.00000 0.00002 0.00002 2.05864 R7 2.05681 0.00011 0.00000 -0.00041 -0.00041 2.05640 R8 2.62820 0.00307 0.00000 0.00522 0.00509 2.63329 R9 2.65227 -0.00123 0.00000 -0.00310 -0.00296 2.64930 R10 2.05609 0.00008 0.00000 0.00154 0.00154 2.05763 R11 2.62727 0.00418 0.00000 0.00747 0.00798 2.63525 R12 2.05862 0.00005 0.00000 -0.00012 -0.00012 2.05850 R13 2.68721 0.01739 0.00000 -0.00986 -0.00949 2.67772 R14 2.82189 -0.00343 0.00000 -0.01507 -0.01507 2.80683 R15 2.81657 0.01529 0.00000 -0.00226 -0.00226 2.81431 R16 2.09302 0.00111 0.00000 -0.00068 -0.00068 2.09233 R17 2.10747 0.00079 0.00000 -0.00060 -0.00060 2.10686 R18 2.10023 0.00010 0.00000 0.00008 0.00008 2.10032 R19 2.09449 0.00029 0.00000 0.01854 0.01854 2.11304 A1 2.07617 -0.00109 0.00000 -0.02417 -0.02428 2.05190 A2 1.90682 0.00060 0.00000 0.02334 0.02328 1.93010 A3 1.90011 0.00073 0.00000 0.01103 0.01097 1.91108 A4 2.10312 -0.00152 0.00000 0.00093 -0.00142 2.10170 A5 2.08593 0.00067 0.00000 -0.00066 -0.00042 2.08551 A6 2.09294 0.00091 0.00000 0.00272 0.00296 2.09590 A7 2.09715 -0.00286 0.00000 -0.00067 -0.00029 2.09687 A8 2.08163 0.00520 0.00000 0.00200 0.00022 2.08185 A9 2.10168 -0.00227 0.00000 0.00201 0.00239 2.10407 A10 2.10003 -0.00450 0.00000 -0.00628 -0.00641 2.09362 A11 2.07862 0.00884 0.00000 0.00741 0.00705 2.08567 A12 2.10451 -0.00433 0.00000 -0.00085 -0.00100 2.10351 A13 2.10244 0.00041 0.00000 -0.00007 -0.00145 2.10098 A14 2.09416 -0.00017 0.00000 0.00182 0.00201 2.09617 A15 2.08604 -0.00023 0.00000 -0.00027 -0.00008 2.08595 A16 2.09396 -0.00131 0.00000 0.00540 0.00370 2.09766 A17 2.17965 -0.02139 0.00000 0.01131 0.01041 2.19005 A18 2.00877 0.02277 0.00000 -0.01997 -0.02067 1.98810 A19 2.10056 -0.01162 0.00000 -0.00654 -0.00678 2.09378 A20 2.19011 -0.03431 0.00000 -0.01721 -0.01748 2.17263 A21 1.99147 0.04595 0.00000 0.02180 0.02140 2.01287 A22 1.94712 0.00140 0.00000 0.04760 0.04738 1.99450 A23 1.90829 0.00253 0.00000 0.04789 0.04766 1.95595 A24 1.81072 -0.00102 0.00000 -0.07367 -0.07412 1.73660 A25 1.84102 0.03706 0.00000 -0.01342 -0.01408 1.82695 A26 1.95784 -0.01224 0.00000 0.06778 0.06730 2.02515 A27 1.97378 -0.01032 0.00000 0.00679 0.00632 1.98010 A28 1.94127 -0.01083 0.00000 0.01908 0.01828 1.95955 A29 1.96634 -0.01225 0.00000 -0.03473 -0.03486 1.93149 A30 1.78725 0.00556 0.00000 -0.04278 -0.04292 1.74433 D1 -1.86038 -0.00032 0.00000 0.05607 0.05576 -1.80462 D2 0.25564 0.00336 0.00000 0.10945 0.10973 0.36537 D3 2.26637 -0.00444 0.00000 0.10460 0.10471 2.37108 D4 2.12945 0.00009 0.00000 0.06135 0.06099 2.19044 D5 -2.03771 0.00376 0.00000 0.11473 0.11496 -1.92276 D6 -0.02698 -0.00403 0.00000 0.10988 0.10994 0.08296 D7 -2.98530 -0.00094 0.00000 -0.19236 -0.19254 3.10534 D8 0.07738 -0.00004 0.00000 -0.14407 -0.14405 -0.06667 D9 0.20893 -0.00220 0.00000 -0.25799 -0.25805 -0.04912 D10 -3.01157 -0.00130 0.00000 -0.20970 -0.20956 3.06206 D11 -0.10559 0.00064 0.00000 0.10351 0.10361 -0.00198 D12 3.00038 0.00114 0.00000 0.15227 0.15225 -3.13055 D13 2.98315 0.00190 0.00000 0.16931 0.16941 -3.13062 D14 -0.19407 0.00239 0.00000 0.21806 0.21805 0.02399 D15 0.01524 0.00018 0.00000 0.09554 0.09556 0.11081 D16 3.11162 0.00260 0.00000 0.00331 0.00248 3.11410 D17 3.07772 0.00105 0.00000 0.14384 0.14414 -3.06133 D18 -0.10909 0.00347 0.00000 0.05161 0.05106 -0.05803 D19 -3.11103 -0.00020 0.00000 0.02557 0.02524 -3.08578 D20 0.06603 -0.00070 0.00000 -0.02301 -0.02316 0.04287 D21 0.03877 -0.00124 0.00000 -0.01262 -0.01267 0.02610 D22 -3.06737 -0.00174 0.00000 -0.06119 -0.06107 -3.12844 D23 0.05390 0.00098 0.00000 -0.03570 -0.03579 0.01811 D24 -3.03544 -0.00087 0.00000 0.01206 0.01137 -3.02407 D25 -3.07947 -0.00006 0.00000 -0.07395 -0.07389 3.12982 D26 0.11437 -0.00191 0.00000 -0.02620 -0.02673 0.08764 D27 -0.08139 -0.00021 0.00000 -0.00614 -0.00597 -0.08737 D28 3.01359 -0.00066 0.00000 -0.04975 -0.05001 2.96359 D29 3.10116 -0.00135 0.00000 0.07668 0.07618 -3.10585 D30 -0.08704 -0.00180 0.00000 0.03307 0.03215 -0.05490 D31 -0.72335 -0.00299 0.00000 0.12673 0.12645 -0.59690 D32 1.26930 -0.00194 0.00000 0.09239 0.09246 1.36177 D33 2.37499 -0.00117 0.00000 0.03906 0.03898 2.41398 D34 -1.91554 -0.00012 0.00000 0.00472 0.00500 -1.91054 D35 3.04080 -0.00235 0.00000 -0.11677 -0.11698 2.92381 D36 0.91403 -0.00467 0.00000 -0.20141 -0.20144 0.71259 D37 -1.08125 0.00279 0.00000 -0.13884 -0.13870 -1.21995 D38 -0.05140 -0.00274 0.00000 -0.07096 -0.07110 -0.12250 D39 -2.17817 -0.00507 0.00000 -0.15560 -0.15556 -2.33373 D40 2.10973 0.00240 0.00000 -0.09303 -0.09282 2.01692 Item Value Threshold Converged? Maximum Force 0.045950 0.000450 NO RMS Force 0.009061 0.000300 NO Maximum Displacement 0.328195 0.001800 NO RMS Displacement 0.089441 0.001200 NO Predicted change in Energy=-1.787325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.745086 -0.045476 0.158895 2 8 0 2.205418 -0.092703 1.529384 3 8 0 2.749281 -0.049073 -0.886550 4 6 0 -3.134364 -0.659265 0.117426 5 6 0 -1.938151 -1.390200 0.070137 6 6 0 -1.895138 1.423552 -0.038053 7 6 0 -3.113054 0.736511 0.062569 8 1 0 -4.084026 -1.188697 0.185279 9 1 0 -1.957536 -2.475498 0.147170 10 1 0 -1.882609 2.512281 -0.027835 11 1 0 -4.044442 1.299416 0.110058 12 6 0 -0.733305 -0.714436 -0.112818 13 6 0 -0.704126 0.702252 -0.114750 14 6 0 0.611299 -1.344307 -0.150792 15 6 0 0.654346 1.311581 -0.080188 16 1 0 0.723111 -2.219417 0.518242 17 1 0 0.816686 -1.834519 -1.130854 18 1 0 0.728410 2.133888 0.663872 19 1 0 0.854513 1.883140 -1.020167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446505 0.000000 3 O 1.449613 2.476778 0.000000 4 C 4.918078 5.552288 5.999799 0.000000 5 C 3.922040 4.580618 4.968489 1.402651 0.000000 6 C 3.930403 4.644400 4.945625 2.428576 2.816160 7 C 4.921617 5.579004 5.990404 1.397016 2.429682 8 H 5.940219 6.524181 7.010110 1.089385 2.158389 9 H 4.428833 4.991835 5.395391 2.164374 1.088202 10 H 4.442653 5.091447 5.362120 3.412725 3.904105 11 H 5.943884 6.558448 6.997594 2.159798 3.416444 12 C 2.581426 3.423372 3.629018 2.412704 1.393479 13 C 2.575388 3.435197 3.617484 2.795298 2.436259 14 C 1.751668 2.632626 2.605751 3.817227 2.559416 15 C 1.757407 2.639804 2.624948 4.275233 3.747434 16 H 2.428905 2.782544 3.284691 4.180292 2.823245 17 H 2.392917 3.469779 2.642427 4.306997 3.037915 18 H 2.457287 2.808625 3.354556 4.798055 4.458953 19 H 2.429582 3.497015 2.709511 4.865088 4.438748 6 7 8 9 10 6 C 0.000000 7 C 1.401951 0.000000 8 H 3.415400 2.159693 0.000000 9 H 3.903946 3.414584 2.485813 0.000000 10 H 1.088848 2.162296 4.311484 4.991411 0.000000 11 H 2.157974 1.089312 2.489565 4.313529 2.482655 12 C 2.434428 2.792707 3.397222 2.160481 3.426342 13 C 1.394513 2.415688 3.884512 3.426039 2.161615 14 C 3.735771 4.271550 4.709908 2.822639 4.594341 15 C 2.552290 3.813711 5.364144 4.606039 2.807234 16 H 4.520610 4.864289 4.927658 2.718298 5.429266 17 H 4.377583 4.845339 5.115298 3.120979 5.234263 18 H 2.807184 4.131715 5.867552 5.359826 2.727464 19 H 2.955732 4.269503 5.939567 5.316768 2.978654 11 12 13 14 15 11 H 0.000000 12 C 3.881868 0.000000 13 C 3.400714 1.416990 0.000000 14 C 5.360340 1.485308 2.433115 0.000000 15 C 4.702654 2.455888 1.489269 2.657176 0.000000 16 H 5.939559 2.187316 3.312678 1.107215 3.582010 17 H 5.915402 2.166439 3.127386 1.114905 3.320873 18 H 4.876799 3.294359 2.169791 3.574246 1.111440 19 H 5.061413 3.176767 2.154909 3.351325 1.118171 16 17 18 19 16 H 0.000000 17 H 1.696001 0.000000 18 H 4.355743 4.356269 0.000000 19 H 4.383485 3.719499 1.707267 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 16 0 1.778607 -0.002666 -0.062307 2 8 0 2.264682 0.065145 -1.423008 3 8 0 2.763448 -0.041295 1.000695 4 6 0 -3.088129 0.705398 -0.094331 5 6 0 -1.879188 1.411605 -0.009699 6 6 0 -1.892090 -1.404130 0.037446 7 6 0 -3.094577 -0.691388 -0.069756 8 1 0 -4.026074 1.254645 -0.167457 9 1 0 -1.876362 2.498486 -0.063222 10 1 0 -1.900244 -2.492420 0.003556 11 1 0 -4.035560 -1.234812 -0.146180 12 6 0 -0.691053 0.708612 0.179819 13 6 0 -0.689070 -0.708087 0.151171 14 6 0 0.664459 1.311098 0.255565 15 6 0 0.657879 -1.342979 0.127454 16 1 0 0.805208 2.198102 -0.391998 17 1 0 0.861292 1.775912 1.249656 18 1 0 0.729730 -2.150311 -0.633040 19 1 0 0.829875 -1.938517 1.058077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5330879 0.6850376 0.6089300 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 341.7249162217 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007070 -0.003653 -0.001251 Ang= 0.92 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) = -0.980389814909E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9972 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 16 0.017065214 0.003240730 0.004026998 2 8 -0.001373101 0.000536806 0.001096405 3 8 -0.000187845 0.000943463 -0.001732031 4 6 0.000254872 0.000743792 -0.000947953 5 6 -0.000527494 -0.000435195 -0.007061150 6 6 0.000477596 0.000588879 0.000625767 7 6 0.000116151 -0.001268334 -0.000973880 8 1 0.000063352 0.000228319 0.001641066 9 1 0.000159322 -0.000063275 -0.000302067 10 1 0.000206358 -0.000204294 -0.000767915 11 1 -0.000078320 -0.000188017 -0.000035720 12 6 -0.000855155 -0.001294222 0.010058477 13 6 -0.005620620 0.003821404 0.004038811 14 6 -0.002227366 -0.014857558 -0.006783490 15 6 -0.005891978 0.012857247 -0.008549516 16 1 -0.001933237 0.001421028 0.004600614 17 1 -0.001956793 0.001028150 -0.002165378 18 1 0.000879207 -0.004071434 0.002832882 19 1 0.001429836 -0.003027488 0.000398080 ------------------------------------------------------------------- Cartesian Forces: Max 0.017065214 RMS 0.004527457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034126550 RMS 0.007766567 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00746 0.00640 0.01217 0.01397 0.01729 Eigenvalues --- 0.02055 0.02631 0.02895 0.03018 0.03232 Eigenvalues --- 0.03475 0.04698 0.05557 0.06162 0.07669 Eigenvalues --- 0.08950 0.09701 0.10037 0.10880 0.10950 Eigenvalues --- 0.11021 0.12893 0.13901 0.14541 0.14983 Eigenvalues --- 0.15625 0.16118 0.16321 0.18811 0.22563 Eigenvalues --- 0.25235 0.25828 0.26013 0.26338 0.26432 Eigenvalues --- 0.26665 0.27535 0.28133 0.28175 0.35670 Eigenvalues --- 0.39366 0.45311 0.46460 0.50877 0.51246 Eigenvalues --- 0.52036 0.53245 0.54063 0.67863 0.74708 Eigenvalues --- 6.37917 Eigenvectors required to have negative eigenvalues: D31 D32 D33 D1 D4 1 -0.31430 -0.29390 -0.29146 -0.28861 -0.28557 D34 D3 D6 D37 D35 1 -0.27106 -0.25485 -0.25181 0.23171 0.22838 RFO step: Lambda0=5.334812758D-04 Lambda=-5.95552896D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06201813 RMS(Int)= 0.00205806 Iteration 2 RMS(Cart)= 0.00333759 RMS(Int)= 0.00036929 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00036923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73350 0.00058 0.00000 -0.00257 -0.00257 2.73093 R2 2.73937 0.00112 0.00000 -0.00476 -0.00476 2.73461 R3 3.32102 0.00644 0.00000 0.05318 0.05318 3.37420 R4 2.65063 -0.00259 0.00000 0.00062 0.00048 2.65111 R5 2.63998 -0.00464 0.00000 -0.00339 -0.00356 2.63642 R6 2.05864 -0.00006 0.00000 0.00006 0.00006 2.05870 R7 2.05640 0.00004 0.00000 0.00040 0.00040 2.05681 R8 2.63329 0.00075 0.00000 -0.00185 -0.00181 2.63148 R9 2.64930 -0.00124 0.00000 0.00190 0.00187 2.65117 R10 2.05763 -0.00021 0.00000 -0.00100 -0.00100 2.05663 R11 2.63525 0.00160 0.00000 -0.00403 -0.00389 2.63135 R12 2.05850 -0.00003 0.00000 0.00023 0.00023 2.05873 R13 2.67772 0.01801 0.00000 0.00735 0.00751 2.68523 R14 2.80683 -0.00016 0.00000 0.01203 0.01203 2.81886 R15 2.81431 0.01512 0.00000 0.00356 0.00356 2.81788 R16 2.09233 0.00146 0.00000 0.00186 0.00186 2.09419 R17 2.10686 0.00109 0.00000 -0.00624 -0.00624 2.10062 R18 2.10032 -0.00106 0.00000 -0.00536 -0.00536 2.09496 R19 2.11304 -0.00163 0.00000 -0.01665 -0.01665 2.09639 A1 2.05190 0.00280 0.00000 0.02436 0.02435 2.07625 A2 1.93010 -0.00219 0.00000 -0.01503 -0.01504 1.91506 A3 1.91108 -0.00253 0.00000 -0.00837 -0.00837 1.90270 A4 2.10170 -0.00030 0.00000 0.00144 0.00114 2.10284 A5 2.08551 0.00032 0.00000 0.00026 0.00039 2.08590 A6 2.09590 -0.00003 0.00000 -0.00160 -0.00147 2.09444 A7 2.09687 -0.00212 0.00000 0.00038 0.00034 2.09721 A8 2.08185 0.00455 0.00000 0.00186 0.00171 2.08355 A9 2.10407 -0.00243 0.00000 -0.00162 -0.00166 2.10240 A10 2.09362 -0.00271 0.00000 0.00414 0.00403 2.09765 A11 2.08567 0.00603 0.00000 -0.00234 -0.00227 2.08340 A12 2.10351 -0.00331 0.00000 -0.00130 -0.00142 2.10209 A13 2.10098 0.00072 0.00000 0.00221 0.00202 2.10301 A14 2.09617 -0.00055 0.00000 -0.00202 -0.00193 2.09424 A15 2.08595 -0.00016 0.00000 -0.00011 -0.00003 2.08593 A16 2.09766 -0.00270 0.00000 -0.00049 -0.00151 2.09615 A17 2.19005 -0.01932 0.00000 -0.01549 -0.01688 2.17317 A18 1.98810 0.02236 0.00000 0.02645 0.02514 2.01325 A19 2.09378 -0.00816 0.00000 0.00328 0.00299 2.09678 A20 2.17263 -0.02585 0.00000 0.00187 0.00113 2.17377 A21 2.01287 0.03413 0.00000 0.00012 -0.00064 2.01223 A22 1.99450 -0.00476 0.00000 -0.03996 -0.03987 1.95463 A23 1.95595 -0.00342 0.00000 -0.01899 -0.01891 1.93704 A24 1.73660 0.00464 0.00000 0.07787 0.07804 1.81464 A25 1.82695 0.03311 0.00000 0.00589 0.00553 1.83248 A26 2.02515 -0.01365 0.00000 -0.05990 -0.06028 1.96487 A27 1.98010 -0.00951 0.00000 -0.02481 -0.02473 1.95537 A28 1.95955 -0.01145 0.00000 -0.00926 -0.01024 1.94931 A29 1.93149 -0.00848 0.00000 0.01751 0.01745 1.94894 A30 1.74433 0.00659 0.00000 0.07253 0.07220 1.81653 D1 -1.80462 0.00159 0.00000 -0.01292 -0.01329 -1.81791 D2 0.36537 0.00345 0.00000 -0.05929 -0.05896 0.30641 D3 2.37108 -0.00453 0.00000 -0.02434 -0.02430 2.34679 D4 2.19044 0.00165 0.00000 -0.02665 -0.02701 2.16342 D5 -1.92276 0.00351 0.00000 -0.07302 -0.07269 -1.99544 D6 0.08296 -0.00448 0.00000 -0.03806 -0.03802 0.04494 D7 3.10534 0.00140 0.00000 0.02112 0.02080 3.12614 D8 -0.06667 0.00167 0.00000 0.04414 0.04404 -0.02263 D9 -0.04912 0.00100 0.00000 0.02994 0.02978 -0.01934 D10 3.06206 0.00127 0.00000 0.05296 0.05302 3.11508 D11 -0.00198 -0.00050 0.00000 -0.00077 -0.00064 -0.00262 D12 -3.13055 -0.00097 0.00000 -0.00781 -0.00772 -3.13827 D13 -3.13062 -0.00010 0.00000 -0.00966 -0.00969 -3.14031 D14 0.02399 -0.00057 0.00000 -0.01670 -0.01676 0.00723 D15 0.11081 -0.00180 0.00000 -0.07037 -0.07025 0.04056 D16 3.11410 0.00319 0.00000 0.02954 0.02856 -3.14052 D17 -3.06133 -0.00153 0.00000 -0.04722 -0.04690 -3.10823 D18 -0.05803 0.00346 0.00000 0.05270 0.05191 -0.00613 D19 -3.08578 -0.00138 0.00000 -0.03596 -0.03611 -3.12189 D20 0.04287 -0.00091 0.00000 -0.02898 -0.02908 0.01379 D21 0.02610 -0.00102 0.00000 -0.01660 -0.01651 0.00959 D22 -3.12844 -0.00055 0.00000 -0.00961 -0.00948 -3.13792 D23 0.01811 0.00093 0.00000 -0.00942 -0.00964 0.00846 D24 -3.02407 -0.00254 0.00000 -0.07634 -0.07671 -3.10078 D25 3.12982 0.00130 0.00000 0.01015 0.01010 3.13992 D26 0.08764 -0.00217 0.00000 -0.05677 -0.05697 0.03068 D27 -0.08737 0.00081 0.00000 0.05339 0.05353 -0.03384 D28 2.96359 0.00090 0.00000 0.11448 0.11470 3.07828 D29 -3.10585 -0.00069 0.00000 -0.03262 -0.03358 -3.13943 D30 -0.05490 -0.00061 0.00000 0.02848 0.02759 -0.02731 D31 -0.59690 -0.00326 0.00000 -0.19675 -0.19675 -0.79364 D32 1.36177 -0.00260 0.00000 -0.13580 -0.13593 1.22584 D33 2.41398 -0.00005 0.00000 -0.10396 -0.10383 2.31015 D34 -1.91054 0.00060 0.00000 -0.04300 -0.04301 -1.95355 D35 2.92381 -0.00187 0.00000 0.07205 0.07208 2.99590 D36 0.71259 -0.00092 0.00000 0.14872 0.14887 0.86146 D37 -1.21995 0.00238 0.00000 0.05549 0.05536 -1.16459 D38 -0.12250 -0.00320 0.00000 0.00775 0.00775 -0.11475 D39 -2.33373 -0.00225 0.00000 0.08442 0.08453 -2.24919 D40 2.01692 0.00105 0.00000 -0.00880 -0.00897 2.00795 Item Value Threshold Converged? Maximum Force 0.034127 0.000450 NO RMS Force 0.007767 0.000300 NO Maximum Displacement 0.253338 0.001800 NO RMS Displacement 0.061564 0.001200 NO Predicted change in Energy=-3.058584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.782383 -0.039011 0.113650 2 8 0 2.300711 -0.061707 1.462450 3 8 0 2.712875 -0.036210 -0.994616 4 6 0 -3.136756 -0.661621 0.075271 5 6 0 -1.938717 -1.390552 0.036380 6 6 0 -1.900150 1.427529 -0.010206 7 6 0 -3.117688 0.733165 0.050644 8 1 0 -4.086837 -1.192701 0.121359 9 1 0 -1.959037 -2.478246 0.070376 10 1 0 -1.890262 2.515805 -0.010670 11 1 0 -4.052716 1.291248 0.084318 12 6 0 -0.727430 -0.709664 -0.054631 13 6 0 -0.707053 0.711150 -0.057589 14 6 0 0.610313 -1.367688 -0.105060 15 6 0 0.650074 1.328796 -0.073877 16 1 0 0.706484 -2.170967 0.652303 17 1 0 0.759471 -1.892636 -1.073482 18 1 0 0.764086 2.088419 0.725486 19 1 0 0.831649 1.893921 -1.011080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445144 0.000000 3 O 1.447092 2.491527 0.000000 4 C 4.958533 5.643600 5.979463 0.000000 5 C 3.959700 4.666076 4.953232 1.402908 0.000000 6 C 3.965744 4.694015 4.938784 2.429207 2.818729 7 C 4.960939 5.655446 5.973271 1.395134 2.429063 8 H 5.981539 6.624081 6.987056 1.089415 2.158885 9 H 4.466539 5.091463 5.378151 2.164987 1.088415 10 H 4.475585 5.135943 5.354419 3.414260 3.906941 11 H 5.984883 6.640465 6.978500 2.157026 3.415163 12 C 2.603316 3.448336 3.629436 2.413304 1.392519 13 C 2.605639 3.457524 3.623875 2.793852 2.437822 14 C 1.785208 2.649552 2.642899 3.817273 2.553053 15 C 1.785549 2.649227 2.639346 4.280664 3.756175 16 H 2.448049 2.765299 3.360824 4.169123 2.825863 17 H 2.427253 3.486929 2.695982 4.244481 2.960423 18 H 2.436642 2.743606 3.357167 4.816853 4.459064 19 H 2.430049 3.478646 2.695308 4.843470 4.422654 6 7 8 9 10 6 C 0.000000 7 C 1.402940 0.000000 8 H 3.415335 2.157131 0.000000 9 H 3.907049 3.414091 2.486515 0.000000 10 H 1.088322 2.165211 4.312237 4.995182 0.000000 11 H 2.158946 1.089435 2.484459 4.311933 2.486919 12 C 2.438204 2.793953 3.398517 2.158788 3.428960 13 C 1.392452 2.413164 3.883248 3.428715 2.158464 14 C 3.758279 4.282034 4.705858 2.804581 4.619882 15 C 2.552929 3.816583 5.369767 4.617558 2.804691 16 H 4.492509 4.839450 4.920858 2.745554 5.398931 17 H 4.384932 4.815688 5.040264 3.006932 5.252143 18 H 2.841861 4.166569 5.887459 5.357144 2.787499 19 H 2.946523 4.251103 5.916178 5.298426 2.965867 11 12 13 14 15 11 H 0.000000 12 C 3.883360 0.000000 13 C 3.398545 1.420964 0.000000 14 C 5.371186 1.491675 2.461560 0.000000 15 C 4.705600 2.460327 1.491156 2.696958 0.000000 16 H 5.912658 2.165934 3.287649 1.108199 3.574754 17 H 5.885131 2.156004 3.156332 1.111602 3.374730 18 H 4.924242 3.265344 2.162019 3.557827 1.108606 19 H 5.041839 3.181852 2.162336 3.392338 1.109362 16 17 18 19 16 H 0.000000 17 H 1.748888 0.000000 18 H 4.260404 4.368650 0.000000 19 H 4.393840 3.787759 1.748730 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 16 0 1.804921 0.001487 -0.042500 2 8 0 2.340267 0.030017 -1.384526 3 8 0 2.721410 -0.026908 1.077017 4 6 0 -3.104279 0.699023 -0.058039 5 6 0 -1.895872 1.409063 0.003143 6 6 0 -1.900741 -1.409606 0.020863 7 6 0 -3.106729 -0.696071 -0.047700 8 1 0 -4.045529 1.245051 -0.110257 9 1 0 -1.899227 2.497231 -0.019775 10 1 0 -1.907408 -2.497854 0.010119 11 1 0 -4.049643 -1.239378 -0.098659 12 6 0 -0.696302 0.708789 0.101926 13 6 0 -0.697570 -0.712127 0.090345 14 6 0 0.650560 1.345675 0.175622 15 6 0 0.649701 -1.350643 0.116863 16 1 0 0.768345 2.155083 -0.572100 17 1 0 0.795630 1.858348 1.151214 18 1 0 0.762081 -2.103715 -0.688904 19 1 0 0.810995 -1.928035 1.050291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5201868 0.6777204 0.6020057 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 340.9759492571 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005561 0.003408 -0.000780 Ang= 0.75 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) = -0.100964849298 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 16 -0.002883937 -0.000103842 -0.001249416 2 8 0.000033217 -0.000003792 -0.000342966 3 8 -0.000387491 -0.000296099 0.000268268 4 6 -0.000026567 -0.000157669 -0.000259909 5 6 -0.000172585 -0.000032445 -0.002122151 6 6 -0.000055455 -0.000085559 0.000307432 7 6 -0.000046270 0.000209360 -0.000277787 8 1 0.000022979 -0.000008230 0.000535325 9 1 -0.000024221 -0.000002628 -0.000280425 10 1 -0.000038943 0.000035191 -0.000221530 11 1 0.000007760 0.000027550 -0.000050732 12 6 0.000769707 0.000742934 0.002704734 13 6 0.000780806 -0.000906561 0.000326026 14 6 0.000219783 0.001599334 -0.000813168 15 6 0.000755481 -0.001808275 0.000273387 16 1 0.000710461 0.001031533 0.000434191 17 1 0.000175291 -0.000134090 0.000606546 18 1 0.000133821 -0.000158000 0.000244232 19 1 0.000026165 0.000051287 -0.000082056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883937 RMS 0.000784294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007532668 RMS 0.001665332 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 14 15 16 17 19 27 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00712 0.00540 0.01228 0.01495 0.01541 Eigenvalues --- 0.02169 0.02609 0.02913 0.03018 0.03239 Eigenvalues --- 0.03998 0.04605 0.05402 0.05572 0.07801 Eigenvalues --- 0.08966 0.09715 0.10060 0.10884 0.10954 Eigenvalues --- 0.11027 0.12914 0.13877 0.14677 0.15019 Eigenvalues --- 0.15646 0.16139 0.16332 0.19093 0.22666 Eigenvalues --- 0.25237 0.25824 0.25985 0.26304 0.26433 Eigenvalues --- 0.26661 0.27520 0.28126 0.28169 0.35700 Eigenvalues --- 0.39344 0.45408 0.46500 0.51066 0.51257 Eigenvalues --- 0.52063 0.53268 0.54081 0.67891 0.74858 Eigenvalues --- 6.42734 Eigenvectors required to have negative eigenvalues: D32 D34 D31 D33 D37 1 -0.41556 -0.37169 -0.34980 -0.30593 0.19587 D36 D1 D28 D2 D3 1 0.18837 -0.18315 0.18121 -0.17934 -0.16892 RFO step: Lambda0=8.584915628D-04 Lambda=-1.76955386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06912693 RMS(Int)= 0.00187589 Iteration 2 RMS(Cart)= 0.00206235 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73093 -0.00031 0.00000 -0.00298 -0.00298 2.72795 R2 2.73461 -0.00046 0.00000 0.00147 0.00147 2.73608 R3 3.37420 -0.00188 0.00000 0.00846 0.00846 3.38266 R4 2.65111 0.00052 0.00000 0.00027 0.00027 2.65138 R5 2.63642 0.00096 0.00000 -0.00026 -0.00027 2.63615 R6 2.05870 0.00001 0.00000 -0.00005 -0.00005 2.05864 R7 2.05681 -0.00001 0.00000 0.00011 0.00011 2.05692 R8 2.63148 -0.00023 0.00000 -0.00018 -0.00018 2.63130 R9 2.65117 0.00028 0.00000 0.00037 0.00037 2.65154 R10 2.05663 0.00003 0.00000 -0.00029 -0.00029 2.05634 R11 2.63135 -0.00039 0.00000 -0.00054 -0.00054 2.63081 R12 2.05873 0.00001 0.00000 -0.00002 -0.00002 2.05871 R13 2.68523 -0.00402 0.00000 0.00159 0.00159 2.68682 R14 2.81886 -0.00012 0.00000 0.00283 0.00283 2.82169 R15 2.81788 -0.00306 0.00000 0.00050 0.00050 2.81838 R16 2.09419 -0.00039 0.00000 -0.00304 -0.00304 2.09115 R17 2.10062 -0.00044 0.00000 0.00111 0.00111 2.10173 R18 2.09496 0.00008 0.00000 -0.00338 -0.00338 2.09158 R19 2.09639 0.00010 0.00000 0.00100 0.00100 2.09739 A1 2.07625 -0.00016 0.00000 0.00439 0.00440 2.08065 A2 1.91506 0.00017 0.00000 0.00675 0.00676 1.92182 A3 1.90270 0.00036 0.00000 -0.00745 -0.00744 1.89526 A4 2.10284 0.00006 0.00000 0.00026 0.00018 2.10302 A5 2.08590 -0.00005 0.00000 0.00033 0.00035 2.08626 A6 2.09444 -0.00002 0.00000 -0.00056 -0.00054 2.09390 A7 2.09721 0.00048 0.00000 0.00060 0.00060 2.09780 A8 2.08355 -0.00098 0.00000 0.00003 -0.00007 2.08349 A9 2.10240 0.00050 0.00000 -0.00072 -0.00073 2.10168 A10 2.09765 0.00064 0.00000 0.00094 0.00096 2.09861 A11 2.08340 -0.00134 0.00000 -0.00081 -0.00089 2.08251 A12 2.10209 0.00070 0.00000 -0.00007 -0.00004 2.10205 A13 2.10301 -0.00015 0.00000 0.00033 0.00025 2.10326 A14 2.09424 0.00011 0.00000 -0.00066 -0.00063 2.09361 A15 2.08593 0.00004 0.00000 0.00035 0.00039 2.08631 A16 2.09615 0.00062 0.00000 -0.00095 -0.00101 2.09514 A17 2.17317 0.00418 0.00000 -0.00048 -0.00046 2.17272 A18 2.01325 -0.00480 0.00000 0.00138 0.00141 2.01465 A19 2.09678 0.00180 0.00000 0.00068 0.00058 2.09736 A20 2.17377 0.00573 0.00000 0.00076 0.00074 2.17451 A21 2.01223 -0.00753 0.00000 -0.00190 -0.00191 2.01032 A22 1.95463 0.00070 0.00000 0.00445 0.00444 1.95907 A23 1.93704 0.00079 0.00000 -0.00636 -0.00637 1.93067 A24 1.81464 -0.00001 0.00000 0.02214 0.02212 1.83676 A25 1.83248 -0.00656 0.00000 -0.00070 -0.00073 1.83175 A26 1.96487 0.00247 0.00000 0.01257 0.01258 1.97745 A27 1.95537 0.00117 0.00000 -0.01585 -0.01583 1.93954 A28 1.94931 0.00224 0.00000 0.00010 0.00007 1.94938 A29 1.94894 0.00175 0.00000 0.00455 0.00451 1.95345 A30 1.81653 -0.00071 0.00000 -0.00061 -0.00057 1.81596 D1 -1.81791 -0.00048 0.00000 0.06701 0.06702 -1.75090 D2 0.30641 -0.00062 0.00000 0.07387 0.07390 0.38031 D3 2.34679 0.00091 0.00000 0.07081 0.07077 2.41756 D4 2.16342 -0.00070 0.00000 0.06180 0.06181 2.22523 D5 -1.99544 -0.00083 0.00000 0.06866 0.06869 -1.92675 D6 0.04494 0.00070 0.00000 0.06560 0.06556 0.11050 D7 3.12614 -0.00013 0.00000 0.03340 0.03340 -3.12365 D8 -0.02263 0.00021 0.00000 0.01813 0.01812 -0.00451 D9 -0.01934 0.00012 0.00000 0.04024 0.04024 0.02091 D10 3.11508 0.00046 0.00000 0.02497 0.02496 3.14004 D11 -0.00262 0.00010 0.00000 -0.02623 -0.02623 -0.02885 D12 -3.13827 0.00002 0.00000 -0.03018 -0.03018 3.11474 D13 -3.14031 -0.00015 0.00000 -0.03310 -0.03311 3.10977 D14 0.00723 -0.00023 0.00000 -0.03705 -0.03705 -0.02983 D15 0.04056 -0.00062 0.00000 0.00798 0.00798 0.04853 D16 -3.14052 -0.00058 0.00000 0.00616 0.00616 -3.13436 D17 -3.10823 -0.00028 0.00000 -0.00733 -0.00734 -3.11557 D18 -0.00613 -0.00024 0.00000 -0.00915 -0.00915 -0.01528 D19 -3.12189 -0.00032 0.00000 0.00087 0.00088 -3.12102 D20 0.01379 -0.00024 0.00000 0.00480 0.00480 0.01859 D21 0.00959 0.00004 0.00000 0.00761 0.00762 0.01721 D22 -3.13792 0.00012 0.00000 0.01154 0.01154 -3.12637 D23 0.00846 -0.00045 0.00000 0.01850 0.01850 0.02696 D24 -3.10078 -0.00046 0.00000 0.03667 0.03668 -3.06409 D25 3.13992 -0.00008 0.00000 0.02526 0.02526 -3.11801 D26 0.03068 -0.00009 0.00000 0.04344 0.04345 0.07412 D27 -0.03384 0.00072 0.00000 -0.02645 -0.02645 -0.06029 D28 3.07828 0.00095 0.00000 -0.04297 -0.04296 3.03533 D29 -3.13943 0.00050 0.00000 -0.02476 -0.02476 3.11899 D30 -0.02731 0.00073 0.00000 -0.04127 -0.04126 -0.06857 D31 -0.79364 -0.00126 0.00000 0.09732 0.09731 -0.69633 D32 1.22584 -0.00034 0.00000 0.12360 0.12360 1.34945 D33 2.31015 -0.00112 0.00000 0.09553 0.09552 2.40568 D34 -1.95355 -0.00020 0.00000 0.12181 0.12182 -1.83173 D35 2.99590 0.00142 0.00000 -0.05156 -0.05155 2.94435 D36 0.86146 0.00133 0.00000 -0.06647 -0.06646 0.79500 D37 -1.16459 -0.00032 0.00000 -0.06867 -0.06868 -1.23327 D38 -0.11475 0.00127 0.00000 -0.03421 -0.03421 -0.14896 D39 -2.24919 0.00118 0.00000 -0.04912 -0.04912 -2.29832 D40 2.00795 -0.00047 0.00000 -0.05133 -0.05134 1.95661 Item Value Threshold Converged? Maximum Force 0.007533 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.236812 0.001800 NO RMS Displacement 0.068972 0.001200 NO Predicted change in Energy= 3.864562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.778109 -0.040540 0.173584 2 8 0 2.199891 -0.075010 1.553728 3 8 0 2.780206 -0.021675 -0.871299 4 6 0 -3.131872 -0.660829 0.129427 5 6 0 -1.935641 -1.391079 0.063717 6 6 0 -1.899436 1.426575 -0.031757 7 6 0 -3.115082 0.732573 0.064982 8 1 0 -4.078632 -1.189416 0.234329 9 1 0 -1.955714 -2.478840 0.097644 10 1 0 -1.890253 2.514270 -0.062463 11 1 0 -4.050909 1.289673 0.091573 12 6 0 -0.727563 -0.712177 -0.072243 13 6 0 -0.707326 0.709437 -0.083820 14 6 0 0.608290 -1.373217 -0.162157 15 6 0 0.651238 1.324727 -0.091737 16 1 0 0.696757 -2.234490 0.526987 17 1 0 0.769155 -1.794559 -1.178796 18 1 0 0.743358 2.122722 0.669684 19 1 0 0.866825 1.840887 -1.050360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443567 0.000000 3 O 1.447873 2.494066 0.000000 4 C 4.949204 5.549731 6.030144 0.000000 5 C 3.953222 4.588550 4.998873 1.403051 0.000000 6 C 3.964711 4.644675 4.970041 2.429430 2.819503 7 C 4.955080 5.578306 6.016638 1.394993 2.429194 8 H 5.968670 6.511726 7.044835 1.089387 2.159210 9 H 4.460102 5.016735 5.422679 2.165531 1.088475 10 H 4.476567 5.103501 5.375725 3.414629 3.907650 11 H 5.979435 6.562984 7.022171 2.156506 3.414904 12 C 2.605748 3.408776 3.663295 2.413298 1.392424 13 C 2.608852 3.427657 3.649319 2.793121 2.437764 14 C 1.804778 2.676339 2.654574 3.818551 2.554001 15 C 1.790025 2.658034 2.636858 4.278232 3.753893 16 H 2.471362 2.824352 3.345521 4.158469 2.802762 17 H 2.433825 3.531366 2.698518 4.267880 3.003756 18 H 2.448780 2.780835 3.334938 4.801816 4.459936 19 H 2.422447 3.496999 2.676234 4.862104 4.420474 6 7 8 9 10 6 C 0.000000 7 C 1.403136 0.000000 8 H 3.415129 2.156653 0.000000 9 H 3.907963 3.414437 2.487585 0.000000 10 H 1.088167 2.165846 4.312120 4.996105 0.000000 11 H 2.159349 1.089421 2.483351 4.311794 2.488333 12 C 2.439095 2.793990 3.398736 2.158313 3.429563 13 C 1.392165 2.412461 3.882341 3.428778 2.158053 14 C 3.760921 4.283625 4.707253 2.804286 4.622251 15 C 2.553412 3.815806 5.366462 4.615105 2.806251 16 H 4.522810 4.852528 4.897159 2.698082 5.439742 17 H 4.337370 4.797987 5.085682 3.085846 5.185041 18 H 2.821525 4.145569 5.866122 5.365314 2.761387 19 H 2.976812 4.281113 5.940599 5.286273 3.005139 11 12 13 14 15 11 H 0.000000 12 C 3.883151 0.000000 13 C 3.398085 1.421805 0.000000 14 C 5.372476 1.493172 2.464636 0.000000 15 C 4.705850 2.459767 1.491423 2.699204 0.000000 16 H 5.928713 2.169148 3.318319 1.106588 3.612882 17 H 5.861684 2.153178 3.106278 1.112188 3.305382 18 H 4.900325 3.278828 2.160932 3.596079 1.106817 19 H 5.078578 3.164953 2.166179 3.344579 1.109890 16 17 18 19 16 H 0.000000 17 H 1.763087 0.000000 18 H 4.359797 4.331585 0.000000 19 H 4.373288 3.639026 1.747348 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 16 0 1.804391 0.003350 -0.065692 2 8 0 2.252873 0.061731 -1.436583 3 8 0 2.785993 -0.054032 0.997087 4 6 0 -3.095664 0.698285 -0.099622 5 6 0 -1.890063 1.408343 0.004773 6 6 0 -1.898032 -1.410954 0.037930 7 6 0 -3.101047 -0.696293 -0.066022 8 1 0 -4.032202 1.243619 -0.210395 9 1 0 -1.893138 2.496768 -0.005212 10 1 0 -1.905782 -2.499074 0.044492 11 1 0 -4.044463 -1.238148 -0.122570 12 6 0 -0.695136 0.708027 0.148124 13 6 0 -0.696489 -0.713640 0.128313 14 6 0 0.648544 1.346209 0.277780 15 6 0 0.652278 -1.349867 0.147915 16 1 0 0.763063 2.221003 -0.390171 17 1 0 0.796315 1.742492 1.306413 18 1 0 0.746893 -2.132202 -0.629288 19 1 0 0.841772 -1.890313 1.098634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5077635 0.6789722 0.6037883 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 340.9041662065 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005936 -0.003950 -0.000147 Ang= -0.82 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) = -0.997991733108E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 16 -0.008058193 -0.003565882 -0.004591930 2 8 -0.000271937 -0.000569630 -0.000767825 3 8 -0.000864980 -0.000658607 0.001396503 4 6 -0.000037879 -0.000181427 0.000116978 5 6 -0.000216877 -0.000003392 -0.003284152 6 6 -0.000091445 -0.000255605 -0.000397898 7 6 -0.000108508 0.000274707 -0.000402523 8 1 -0.000001843 -0.000079973 -0.000242324 9 1 -0.000054907 0.000047369 0.000468844 10 1 -0.000094215 0.000071405 0.000234250 11 1 0.000069342 0.000110825 0.000498033 12 6 0.001618535 0.000287386 0.002481047 13 6 0.001672449 -0.001583445 0.001266108 14 6 0.003204826 0.008412719 0.001472307 15 6 0.001714485 -0.003031720 -0.000715396 16 1 0.001290128 0.001576109 -0.000357430 17 1 0.000301196 -0.000883556 0.001990771 18 1 0.000520090 -0.000334959 0.000806568 19 1 -0.000590268 0.000367677 0.000028069 ------------------------------------------------------------------- Cartesian Forces: Max 0.008412719 RMS 0.002039483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026706202 RMS 0.005770915 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 9 13 14 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00256 0.00467 0.00888 0.01236 0.01500 Eigenvalues --- 0.02064 0.02516 0.02902 0.03015 0.03240 Eigenvalues --- 0.03495 0.04464 0.05189 0.05611 0.07820 Eigenvalues --- 0.08966 0.09731 0.10072 0.10884 0.10954 Eigenvalues --- 0.11027 0.12976 0.13860 0.14711 0.15038 Eigenvalues --- 0.15646 0.16140 0.16336 0.19559 0.22781 Eigenvalues --- 0.25236 0.25825 0.25989 0.26313 0.26433 Eigenvalues --- 0.26660 0.27534 0.28145 0.28195 0.35707 Eigenvalues --- 0.39382 0.45475 0.46699 0.51250 0.51672 Eigenvalues --- 0.52113 0.53266 0.54078 0.67891 0.74866 Eigenvalues --- 6.49977 Eigenvectors required to have negative eigenvalues: D3 D6 D1 D4 D10 1 0.32931 0.32599 0.32196 0.31863 0.25375 D2 D5 D14 D9 D38 1 0.24358 0.24025 -0.20001 0.19468 -0.18208 RFO step: Lambda0=2.140879519D-04 Lambda=-2.79895094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10412292 RMS(Int)= 0.00425353 Iteration 2 RMS(Cart)= 0.00477786 RMS(Int)= 0.00004580 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00004556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72795 -0.00080 0.00000 0.00383 0.00383 2.73178 R2 2.73608 -0.00162 0.00000 -0.00194 -0.00194 2.73414 R3 3.38266 -0.00272 0.00000 -0.01902 -0.01902 3.36364 R4 2.65138 0.00183 0.00000 -0.00115 -0.00115 2.65023 R5 2.63615 0.00305 0.00000 0.00165 0.00165 2.63781 R6 2.05864 0.00002 0.00000 0.00002 0.00002 2.05867 R7 2.05692 -0.00003 0.00000 -0.00011 -0.00011 2.05681 R8 2.63130 -0.00105 0.00000 0.00126 0.00126 2.63256 R9 2.65154 0.00104 0.00000 -0.00136 -0.00135 2.65019 R10 2.05634 0.00006 0.00000 0.00046 0.00046 2.05679 R11 2.63081 -0.00162 0.00000 0.00188 0.00188 2.63269 R12 2.05871 0.00001 0.00000 -0.00001 -0.00001 2.05870 R13 2.68682 -0.01233 0.00000 -0.00531 -0.00532 2.68151 R14 2.82169 0.00007 0.00000 -0.00471 -0.00471 2.81698 R15 2.81838 -0.01007 0.00000 -0.00188 -0.00188 2.81650 R16 2.09115 -0.00135 0.00000 0.00360 0.00360 2.09475 R17 2.10173 -0.00144 0.00000 -0.00283 -0.00283 2.09890 R18 2.09158 0.00036 0.00000 0.00500 0.00500 2.09658 R19 2.09739 0.00003 0.00000 0.00024 0.00024 2.09763 A1 2.08065 -0.00077 0.00000 -0.00538 -0.00537 2.07528 A2 1.92182 0.00078 0.00000 -0.00826 -0.00825 1.91357 A3 1.89526 0.00150 0.00000 0.00970 0.00971 1.90497 A4 2.10302 0.00044 0.00000 -0.00048 -0.00056 2.10247 A5 2.08626 -0.00029 0.00000 0.00006 0.00010 2.08635 A6 2.09390 -0.00015 0.00000 0.00042 0.00046 2.09436 A7 2.09780 0.00163 0.00000 -0.00018 -0.00019 2.09761 A8 2.08349 -0.00340 0.00000 0.00031 0.00017 2.08365 A9 2.10168 0.00178 0.00000 0.00025 0.00024 2.10192 A10 2.09861 0.00228 0.00000 -0.00097 -0.00093 2.09768 A11 2.08251 -0.00478 0.00000 0.00123 0.00115 2.08366 A12 2.10205 0.00250 0.00000 -0.00026 -0.00022 2.10184 A13 2.10326 -0.00033 0.00000 -0.00047 -0.00055 2.10271 A14 2.09361 0.00026 0.00000 0.00055 0.00059 2.09420 A15 2.08631 0.00006 0.00000 -0.00008 -0.00004 2.08627 A16 2.09514 0.00189 0.00000 0.00201 0.00185 2.09699 A17 2.17272 0.01429 0.00000 0.00057 0.00055 2.17327 A18 2.01465 -0.01622 0.00000 -0.00183 -0.00185 2.01280 A19 2.09736 0.00626 0.00000 -0.00038 -0.00062 2.09674 A20 2.17451 0.02044 0.00000 -0.00144 -0.00154 2.17297 A21 2.01032 -0.02671 0.00000 0.00314 0.00304 2.01336 A22 1.95907 0.00166 0.00000 -0.00541 -0.00540 1.95366 A23 1.93067 0.00177 0.00000 0.01149 0.01150 1.94218 A24 1.83676 -0.00112 0.00000 -0.01757 -0.01755 1.81921 A25 1.83175 -0.02420 0.00000 0.00297 0.00293 1.83468 A26 1.97745 0.00907 0.00000 -0.01540 -0.01539 1.96206 A27 1.93954 0.00499 0.00000 0.01681 0.01684 1.95638 A28 1.94938 0.00772 0.00000 -0.00074 -0.00078 1.94861 A29 1.95345 0.00654 0.00000 -0.00607 -0.00613 1.94732 A30 1.81596 -0.00277 0.00000 0.00226 0.00231 1.81827 D1 -1.75090 -0.00040 0.00000 -0.10849 -0.10847 -1.85937 D2 0.38031 -0.00190 0.00000 -0.11642 -0.11639 0.26392 D3 2.41756 0.00385 0.00000 -0.11218 -0.11223 2.30532 D4 2.22523 -0.00119 0.00000 -0.10263 -0.10261 2.12262 D5 -1.92675 -0.00269 0.00000 -0.11056 -0.11052 -2.03728 D6 0.11050 0.00305 0.00000 -0.10632 -0.10637 0.00413 D7 -3.12365 -0.00148 0.00000 -0.02169 -0.02170 3.13784 D8 -0.00451 -0.00040 0.00000 -0.00213 -0.00216 -0.00667 D9 0.02091 -0.00072 0.00000 -0.02369 -0.02369 -0.00279 D10 3.14004 0.00036 0.00000 -0.00413 -0.00416 3.13588 D11 -0.02885 0.00078 0.00000 0.02388 0.02386 -0.00500 D12 3.11474 0.00083 0.00000 0.02551 0.02551 3.14024 D13 3.10977 0.00002 0.00000 0.02589 0.02586 3.13563 D14 -0.02983 0.00006 0.00000 0.02752 0.02751 -0.00232 D15 0.04853 -0.00097 0.00000 -0.03036 -0.03037 0.01816 D16 -3.13436 -0.00259 0.00000 -0.00723 -0.00721 -3.14157 D17 -3.11557 0.00011 0.00000 -0.01076 -0.01079 -3.12636 D18 -0.01528 -0.00151 0.00000 0.01237 0.01238 -0.00290 D19 -3.12102 -0.00029 0.00000 -0.01261 -0.01260 -3.13361 D20 0.01859 -0.00033 0.00000 -0.01424 -0.01423 0.00435 D21 0.01721 0.00037 0.00000 -0.01225 -0.01224 0.00497 D22 -3.12637 0.00032 0.00000 -0.01387 -0.01388 -3.14025 D23 0.02696 -0.00166 0.00000 -0.02041 -0.02040 0.00656 D24 -3.06409 -0.00068 0.00000 -0.05356 -0.05352 -3.11761 D25 -3.11801 -0.00101 0.00000 -0.02004 -0.02005 -3.13806 D26 0.07412 -0.00003 0.00000 -0.05320 -0.05316 0.02096 D27 -0.06029 0.00184 0.00000 0.04203 0.04202 -0.01827 D28 3.03533 0.00218 0.00000 0.07207 0.07210 3.10743 D29 3.11899 0.00266 0.00000 0.02087 0.02086 3.13985 D30 -0.06857 0.00299 0.00000 0.05091 0.05094 -0.01763 D31 -0.69633 -0.00096 0.00000 -0.17187 -0.17186 -0.86819 D32 1.34945 -0.00016 0.00000 -0.18979 -0.18979 1.15966 D33 2.40568 -0.00216 0.00000 -0.14962 -0.14962 2.25606 D34 -1.83173 -0.00136 0.00000 -0.16754 -0.16755 -1.99928 D35 2.94435 0.00437 0.00000 0.09291 0.09292 3.03727 D36 0.79500 0.00454 0.00000 0.11023 0.11024 0.90524 D37 -1.23327 -0.00115 0.00000 0.11177 0.11176 -1.12151 D38 -0.14896 0.00452 0.00000 0.06132 0.06132 -0.08764 D39 -2.29832 0.00469 0.00000 0.07864 0.07864 -2.21968 D40 1.95661 -0.00100 0.00000 0.08018 0.08016 2.03676 Item Value Threshold Converged? Maximum Force 0.026706 0.000450 NO RMS Force 0.005771 0.000300 NO Maximum Displacement 0.363031 0.001800 NO RMS Displacement 0.104585 0.001200 NO Predicted change in Energy=-1.542194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.783684 -0.037553 0.083210 2 8 0 2.360285 -0.058573 1.408665 3 8 0 2.666088 -0.038810 -1.063406 4 6 0 -3.139112 -0.661744 0.053788 5 6 0 -1.941501 -1.390765 0.020536 6 6 0 -1.900238 1.426985 -0.003989 7 6 0 -3.118673 0.733892 0.038649 8 1 0 -4.089872 -1.192161 0.092578 9 1 0 -1.962598 -2.478865 0.036047 10 1 0 -1.889533 2.515333 -0.008129 11 1 0 -4.053663 1.292467 0.063446 12 6 0 -0.727788 -0.709294 -0.035964 13 6 0 -0.706478 0.709538 -0.037243 14 6 0 0.609303 -1.367127 -0.075627 15 6 0 0.649690 1.327513 -0.054296 16 1 0 0.717494 -2.133467 0.717954 17 1 0 0.753042 -1.931314 -1.021493 18 1 0 0.773783 2.064866 0.765353 19 1 0 0.817486 1.918112 -0.979054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445594 0.000000 3 O 1.446847 2.490992 0.000000 4 C 4.962298 5.695865 5.944453 0.000000 5 C 3.963852 4.712431 4.922661 1.402443 0.000000 6 C 3.965320 4.728058 4.911441 2.429184 2.818158 7 C 4.962885 5.702976 5.939281 1.395868 2.429038 8 H 5.985973 6.679943 6.950504 1.089400 2.158733 9 H 4.471785 5.140936 5.346719 2.164816 1.088416 10 H 4.474159 5.166552 5.328314 3.414542 3.906548 11 H 5.986983 6.691312 6.942416 2.157647 3.415084 12 C 2.602486 3.470819 3.608820 2.413462 1.393088 13 C 2.602607 3.476447 3.603781 2.793995 2.437189 14 C 1.781058 2.642229 2.640170 3.816402 2.552726 15 C 1.779959 2.643412 2.636475 4.280636 3.756182 16 H 2.435676 2.735147 3.370141 4.180968 2.847500 17 H 2.422586 3.463532 2.691296 4.232836 2.939147 18 H 2.430099 2.727606 3.369069 4.821978 4.457455 19 H 2.426225 3.462472 2.693322 4.834986 4.422653 6 7 8 9 10 6 C 0.000000 7 C 1.402419 0.000000 8 H 3.415223 2.157734 0.000000 9 H 3.906553 3.414429 2.486784 0.000000 10 H 1.088409 2.164834 4.312441 4.994928 0.000000 11 H 2.158675 1.089416 2.485063 4.312337 2.486761 12 C 2.437078 2.793687 3.399014 2.159010 3.427630 13 C 1.393162 2.413512 3.883383 3.427699 2.159019 14 C 3.756327 4.280788 4.705438 2.804124 4.617600 15 C 2.552364 3.815965 5.369709 4.617437 2.803694 16 H 4.477783 4.837291 4.938413 2.786969 5.379139 17 H 4.399248 4.818444 5.024074 2.965283 5.270937 18 H 2.854675 4.177417 5.892028 5.353986 2.809706 19 H 2.928820 4.234554 5.907991 5.300255 2.937230 11 12 13 14 15 11 H 0.000000 12 C 3.883088 0.000000 13 C 3.399057 1.418992 0.000000 14 C 5.369919 1.490681 2.458717 0.000000 15 C 4.704957 2.458936 1.490428 2.695027 0.000000 16 H 5.910105 2.164602 3.268133 1.108492 3.546738 17 H 5.888486 2.158114 3.173806 1.110689 3.400898 18 H 4.938978 3.254656 2.161538 3.537354 1.109465 19 H 5.020591 3.190698 2.161048 3.413549 1.110018 16 17 18 19 16 H 0.000000 17 H 1.751515 0.000000 18 H 4.198978 4.377522 0.000000 19 H 4.393760 3.850200 1.751114 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 16 0 1.805069 0.000379 -0.030394 2 8 0 2.394016 0.020571 -1.350423 3 8 0 2.676871 -0.018388 1.124152 4 6 0 -3.107901 0.698233 -0.041774 5 6 0 -1.899872 1.408979 0.006727 6 6 0 -1.900995 -1.409168 0.014590 7 6 0 -3.108484 -0.697618 -0.034888 8 1 0 -4.050225 1.243086 -0.085964 9 1 0 -1.904545 2.497347 -0.002396 10 1 0 -1.906612 -2.497559 0.012248 11 1 0 -4.051460 -1.241935 -0.071526 12 6 0 -0.697057 0.709040 0.070093 13 6 0 -0.696989 -0.709935 0.062988 14 6 0 0.649307 1.346476 0.125838 15 6 0 0.649569 -1.348294 0.088584 16 1 0 0.776204 2.115781 -0.662084 17 1 0 0.792816 1.902842 1.076359 18 1 0 0.770107 -2.082571 -0.734350 19 1 0 0.800048 -1.946800 1.011236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5259511 0.6772224 0.6014547 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 341.0395339525 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.007849 0.006486 0.000078 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101335761159 A.U. after 17 cycles NFock= 16 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 16 -0.000409590 -0.000337196 -0.000308235 2 8 0.000234459 0.000128203 -0.000040756 3 8 -0.000108526 -0.000191437 -0.000091795 4 6 0.000063770 0.000075499 -0.000014769 5 6 -0.000133002 -0.000013193 -0.000959881 6 6 -0.000047797 -0.000017271 -0.000060874 7 6 -0.000000384 -0.000058487 -0.000072312 8 1 0.000003434 0.000007310 0.000063140 9 1 0.000007515 -0.000000073 -0.000085668 10 1 0.000004311 -0.000003334 0.000008236 11 1 0.000001887 -0.000001281 0.000003379 12 6 0.000062254 -0.000353250 0.001030361 13 6 -0.000235165 0.000282016 0.000136727 14 6 0.000363595 0.000499674 -0.000505829 15 6 0.000213944 0.000059607 0.000250012 16 1 0.000186853 0.000249914 0.000255642 17 1 -0.000174386 -0.000505791 0.000293445 18 1 0.000004882 0.000007736 0.000010522 19 1 -0.000038056 0.000171352 0.000088654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030361 RMS 0.000269810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104587 RMS 0.000290538 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 14 15 16 17 19 20 21 22 23 24 26 27 28 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00702 0.00651 0.01009 0.01209 0.01484 Eigenvalues --- 0.02030 0.02495 0.02900 0.03014 0.03230 Eigenvalues --- 0.03494 0.04914 0.05232 0.05394 0.07810 Eigenvalues --- 0.08958 0.09638 0.09970 0.10885 0.10954 Eigenvalues --- 0.11027 0.12832 0.13878 0.14432 0.15004 Eigenvalues --- 0.15648 0.16139 0.16337 0.19427 0.22727 Eigenvalues --- 0.25237 0.25826 0.25960 0.26289 0.26433 Eigenvalues --- 0.26654 0.27521 0.28142 0.28185 0.35683 Eigenvalues --- 0.39315 0.45430 0.46619 0.51236 0.51535 Eigenvalues --- 0.52094 0.53274 0.54082 0.67893 0.74888 Eigenvalues --- 6.46430 Eigenvectors required to have negative eigenvalues: D6 D3 D4 D1 D40 1 0.33116 0.32655 0.27985 0.27523 -0.25807 D5 D37 D2 D38 D35 1 0.23862 -0.23620 0.23400 -0.22909 -0.20723 RFO step: Lambda0=8.453656182D-06 Lambda=-2.78820928D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03899400 RMS(Int)= 0.00059252 Iteration 2 RMS(Cart)= 0.00069320 RMS(Int)= 0.00003544 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73178 0.00005 0.00000 0.00142 0.00142 2.73320 R2 2.73414 0.00001 0.00000 -0.00108 -0.00108 2.73306 R3 3.36364 0.00009 0.00000 -0.00179 -0.00179 3.36184 R4 2.65023 0.00006 0.00000 -0.00008 -0.00008 2.65015 R5 2.63781 0.00006 0.00000 -0.00009 -0.00007 2.63774 R6 2.05867 0.00000 0.00000 0.00006 0.00006 2.05872 R7 2.05681 0.00000 0.00000 -0.00006 -0.00006 2.05675 R8 2.63256 -0.00001 0.00000 0.00014 0.00011 2.63267 R9 2.65019 0.00002 0.00000 -0.00014 -0.00011 2.65008 R10 2.05679 0.00000 0.00000 0.00019 0.00019 2.05699 R11 2.63269 -0.00008 0.00000 0.00020 0.00021 2.63290 R12 2.05870 0.00000 0.00000 0.00002 0.00002 2.05872 R13 2.68151 -0.00002 0.00000 -0.00046 -0.00048 2.68103 R14 2.81698 0.00023 0.00000 -0.00187 -0.00187 2.81511 R15 2.81650 -0.00016 0.00000 -0.00003 -0.00003 2.81648 R16 2.09475 0.00003 0.00000 0.00263 0.00263 2.09738 R17 2.09890 -0.00002 0.00000 -0.00202 -0.00202 2.09688 R18 2.09658 0.00001 0.00000 0.00057 0.00057 2.09715 R19 2.09763 0.00001 0.00000 -0.00071 -0.00071 2.09692 A1 2.07528 -0.00009 0.00000 -0.00194 -0.00194 2.07334 A2 1.91357 0.00003 0.00000 -0.00299 -0.00299 1.91058 A3 1.90497 0.00014 0.00000 0.00391 0.00391 1.90888 A4 2.10247 0.00010 0.00000 -0.00004 -0.00011 2.10235 A5 2.08635 -0.00004 0.00000 -0.00037 -0.00034 2.08602 A6 2.09436 -0.00006 0.00000 0.00040 0.00043 2.09480 A7 2.09761 0.00007 0.00000 -0.00062 -0.00058 2.09703 A8 2.08365 -0.00013 0.00000 0.00022 0.00008 2.08373 A9 2.10192 0.00005 0.00000 0.00043 0.00048 2.10240 A10 2.09768 0.00010 0.00000 -0.00057 -0.00054 2.09714 A11 2.08366 -0.00020 0.00000 0.00065 0.00059 2.08425 A12 2.10184 0.00009 0.00000 -0.00007 -0.00005 2.10179 A13 2.10271 0.00003 0.00000 -0.00023 -0.00027 2.10244 A14 2.09420 -0.00001 0.00000 0.00056 0.00058 2.09478 A15 2.08627 -0.00001 0.00000 -0.00033 -0.00031 2.08596 A16 2.09699 -0.00004 0.00000 0.00049 0.00029 2.09728 A17 2.17327 0.00053 0.00000 -0.00031 -0.00030 2.17297 A18 2.01280 -0.00049 0.00000 0.00013 0.00013 2.01294 A19 2.09674 0.00024 0.00000 -0.00044 -0.00061 2.09613 A20 2.17297 0.00087 0.00000 -0.00080 -0.00082 2.17215 A21 2.01336 -0.00110 0.00000 0.00156 0.00154 2.01490 A22 1.95366 0.00002 0.00000 -0.00474 -0.00474 1.94893 A23 1.94218 0.00008 0.00000 0.00782 0.00782 1.95000 A24 1.81921 -0.00013 0.00000 -0.01299 -0.01298 1.80623 A25 1.83468 -0.00109 0.00000 -0.00134 -0.00134 1.83334 A26 1.96206 0.00057 0.00000 -0.00874 -0.00874 1.95332 A27 1.95638 0.00014 0.00000 0.00313 0.00313 1.95950 A28 1.94861 0.00054 0.00000 0.00381 0.00380 1.95240 A29 1.94732 0.00009 0.00000 -0.00635 -0.00635 1.94097 A30 1.81827 -0.00020 0.00000 0.00926 0.00927 1.82755 D1 -1.85937 -0.00046 0.00000 -0.01393 -0.01394 -1.87331 D2 0.26392 -0.00018 0.00000 -0.01514 -0.01513 0.24879 D3 2.30532 0.00004 0.00000 -0.00710 -0.00710 2.29822 D4 2.12262 -0.00048 0.00000 -0.01210 -0.01210 2.11052 D5 -2.03728 -0.00020 0.00000 -0.01331 -0.01330 -2.05057 D6 0.00413 0.00002 0.00000 -0.00527 -0.00527 -0.00114 D7 3.13784 -0.00005 0.00000 0.00215 0.00215 3.13999 D8 -0.00667 0.00005 0.00000 0.01277 0.01276 0.00609 D9 -0.00279 0.00000 0.00000 0.00758 0.00758 0.00479 D10 3.13588 0.00010 0.00000 0.01820 0.01819 -3.12911 D11 -0.00500 0.00007 0.00000 0.01182 0.01182 0.00682 D12 3.14024 0.00002 0.00000 0.01200 0.01201 -3.13093 D13 3.13563 0.00002 0.00000 0.00636 0.00636 -3.14120 D14 -0.00232 -0.00003 0.00000 0.00655 0.00654 0.00423 D15 0.01816 -0.00023 0.00000 -0.03751 -0.03752 -0.01936 D16 -3.14157 -0.00017 0.00000 -0.01571 -0.01571 3.12591 D17 -3.12636 -0.00013 0.00000 -0.02687 -0.02687 3.12995 D18 -0.00290 -0.00007 0.00000 -0.00507 -0.00507 -0.00797 D19 -3.13361 -0.00012 0.00000 -0.01621 -0.01620 3.13338 D20 0.00435 -0.00007 0.00000 -0.01639 -0.01638 -0.01203 D21 0.00497 -0.00001 0.00000 -0.01121 -0.01120 -0.00623 D22 -3.14025 0.00004 0.00000 -0.01139 -0.01139 3.13155 D23 0.00656 -0.00017 0.00000 -0.01362 -0.01363 -0.00707 D24 -3.11761 -0.00026 0.00000 -0.03662 -0.03661 3.12897 D25 -3.13806 -0.00006 0.00000 -0.00861 -0.00861 3.13651 D26 0.02096 -0.00015 0.00000 -0.03161 -0.03160 -0.01064 D27 -0.01827 0.00029 0.00000 0.03829 0.03829 0.02002 D28 3.10743 0.00039 0.00000 0.05925 0.05926 -3.11650 D29 3.13985 0.00022 0.00000 0.01842 0.01841 -3.12492 D30 -0.01763 0.00032 0.00000 0.03938 0.03938 0.02175 D31 -0.86819 -0.00047 0.00000 -0.07937 -0.07936 -0.94755 D32 1.15966 -0.00057 0.00000 -0.09359 -0.09359 1.06607 D33 2.25606 -0.00041 0.00000 -0.05850 -0.05850 2.19756 D34 -1.99928 -0.00051 0.00000 -0.07272 -0.07273 -2.07201 D35 3.03727 0.00058 0.00000 0.01677 0.01677 3.05404 D36 0.90524 0.00027 0.00000 0.02610 0.02611 0.93134 D37 -1.12151 0.00012 0.00000 0.01615 0.01616 -1.10535 D38 -0.08764 0.00048 0.00000 -0.00522 -0.00524 -0.09288 D39 -2.21968 0.00018 0.00000 0.00411 0.00410 -2.21557 D40 2.03676 0.00002 0.00000 -0.00584 -0.00584 2.03092 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.138158 0.001800 NO RMS Displacement 0.039057 0.001200 NO Predicted change in Energy=-1.405973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.784923 -0.033935 0.058090 2 8 0 2.398125 -0.041604 1.367992 3 8 0 2.637336 -0.048072 -1.110199 4 6 0 -3.139944 -0.661523 0.021801 5 6 0 -1.942184 -1.390047 -0.014880 6 6 0 -1.899919 1.427010 0.022044 7 6 0 -3.118861 0.733969 0.044177 8 1 0 -4.090978 -1.192654 0.038855 9 1 0 -1.964382 -2.478089 -0.030695 10 1 0 -1.889440 2.515426 0.031922 11 1 0 -4.053320 1.292676 0.082692 12 6 0 -0.727255 -0.708313 -0.021469 13 6 0 -0.705732 0.710247 -0.015031 14 6 0 0.609273 -1.365988 -0.039789 15 6 0 0.648928 1.330320 -0.056806 16 1 0 0.719303 -2.093651 0.791020 17 1 0 0.748831 -1.987473 -0.948382 18 1 0 0.794537 2.061006 0.765676 19 1 0 0.792156 1.919726 -0.985994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446347 0.000000 3 O 1.446274 2.489718 0.000000 4 C 4.964827 5.732952 5.919013 0.000000 5 C 3.966824 4.750675 4.896185 1.402399 0.000000 6 C 3.964053 4.737255 4.903522 2.428916 2.817616 7 C 4.963564 5.726355 5.922667 1.395831 2.428889 8 H 5.989091 6.723093 6.921026 1.089429 2.158510 9 H 4.476501 5.188859 5.314709 2.164396 1.088383 10 H 4.472234 5.167853 5.326131 3.414216 3.906110 11 H 5.987119 6.712186 6.927155 2.157975 3.415175 12 C 2.602336 3.484695 3.597461 2.413531 1.393147 13 C 2.600484 3.480224 3.598687 2.794370 2.437222 14 C 1.779353 2.633597 2.644943 3.815324 2.551692 15 C 1.779011 2.640439 2.638820 4.281258 3.757128 16 H 2.432111 2.713345 3.387903 4.187658 2.868457 17 H 2.429564 3.445601 2.711810 4.221608 2.910310 18 H 2.422875 2.712056 3.370909 4.842072 4.473106 19 H 2.427445 3.459364 2.700434 4.810396 4.401622 6 7 8 9 10 6 C 0.000000 7 C 1.402361 0.000000 8 H 3.415210 2.157989 0.000000 9 H 3.905987 3.414051 2.485878 0.000000 10 H 1.088512 2.164536 4.312386 4.994470 0.000000 11 H 2.158440 1.089427 2.486001 4.312213 2.485976 12 C 2.436522 2.793612 3.398949 2.159323 3.427247 13 C 1.393272 2.413972 3.883790 3.427818 2.159176 14 C 3.755090 4.279702 4.704103 2.803668 4.616718 15 C 2.551898 3.816027 5.370405 4.618880 2.802795 16 H 4.454964 4.825424 4.951399 2.832874 5.350268 17 H 4.429029 4.832231 5.003012 2.905922 5.310138 18 H 2.866188 4.194791 5.914628 5.371148 2.819331 19 H 2.916535 4.214656 5.880664 5.277487 2.929500 11 12 13 14 15 11 H 0.000000 12 C 3.882978 0.000000 13 C 3.399283 1.418738 0.000000 14 C 5.368731 1.489691 2.457764 0.000000 15 C 4.704467 2.459909 1.490415 2.696653 0.000000 16 H 5.894648 2.161442 3.246889 1.109885 3.528079 17 H 5.906196 2.162001 3.203840 1.109622 3.436952 18 H 4.955655 3.256467 2.164453 3.525249 1.109766 19 H 5.001392 3.185201 2.156217 3.424129 1.109641 16 17 18 19 16 H 0.000000 17 H 1.742891 0.000000 18 H 4.155416 4.396620 0.000000 19 H 4.389793 3.907620 1.757360 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 16 0 1.805205 -0.000488 -0.019465 2 8 0 2.426865 -0.010933 -1.325355 3 8 0 2.650202 0.010066 1.154237 4 6 0 -3.110422 0.696736 -0.019826 5 6 0 -1.902734 1.408543 0.019481 6 6 0 -1.900095 -1.409024 0.002930 7 6 0 -3.108942 -0.699040 -0.032108 8 1 0 -4.053716 1.241089 -0.046880 9 1 0 -1.909637 2.496875 0.027389 10 1 0 -1.904954 -2.497523 0.000885 11 1 0 -4.050946 -1.244776 -0.072740 12 6 0 -0.697640 0.709808 0.038869 13 6 0 -0.696149 -0.708925 0.042691 14 6 0 0.647914 1.348684 0.061227 15 6 0 0.649304 -1.347722 0.097737 16 1 0 0.773570 2.068702 -0.774015 17 1 0 0.790406 1.974687 0.966256 18 1 0 0.789847 -2.086312 -0.718543 19 1 0 0.778200 -1.932360 1.032021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5283424 0.6769214 0.6009960 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 341.0412690180 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006177 0.001596 -0.000184 Ang= 0.73 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) = -0.101429954263 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 16 0.000585041 -0.000694199 0.000828481 2 8 0.000384665 0.000371338 -0.000120683 3 8 -0.000389442 -0.000280815 -0.000547054 4 6 0.000053265 0.000016887 0.000202059 5 6 -0.000188512 -0.000010701 0.000861932 6 6 -0.000055041 0.000106807 -0.000301800 7 6 0.000033619 -0.000023390 0.000252606 8 1 -0.000017717 0.000051408 -0.000245741 9 1 0.000072709 -0.000008732 0.000007859 10 1 0.000046133 -0.000025897 0.000068222 11 1 -0.000021447 -0.000044065 -0.000254811 12 6 -0.000260994 -0.000235744 -0.001093719 13 6 -0.000805304 0.000626180 -0.000359732 14 6 0.000399128 -0.000982795 -0.000465116 15 6 0.000128715 -0.000597017 0.001284536 16 1 0.000164540 0.000499012 0.000498814 17 1 -0.000044228 0.000219776 -0.000429640 18 1 -0.000364605 0.000433307 -0.000439912 19 1 0.000279475 0.000578638 0.000253700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284536 RMS 0.000440964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843847 RMS 0.000282526 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 14 15 16 17 19 20 21 22 23 24 26 27 28 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00202 0.00732 0.01113 0.01235 0.01406 Eigenvalues --- 0.02029 0.02513 0.02882 0.03014 0.03225 Eigenvalues --- 0.03477 0.04885 0.05125 0.05623 0.07802 Eigenvalues --- 0.08955 0.09659 0.09791 0.10886 0.10954 Eigenvalues --- 0.11027 0.12766 0.13883 0.14209 0.15002 Eigenvalues --- 0.15648 0.16139 0.16337 0.19397 0.22702 Eigenvalues --- 0.25237 0.25826 0.25949 0.26286 0.26433 Eigenvalues --- 0.26651 0.27528 0.28148 0.28216 0.35672 Eigenvalues --- 0.39279 0.45414 0.46595 0.51222 0.51532 Eigenvalues --- 0.52094 0.53272 0.54083 0.67895 0.74881 Eigenvalues --- 6.42925 Eigenvectors required to have negative eigenvalues: D3 D6 D2 D5 D1 1 -0.30650 -0.29844 -0.29319 -0.28512 -0.27876 D4 D37 D36 D40 D35 1 -0.27070 0.25720 0.23478 0.23426 0.22850 RFO step: Lambda0=2.354537902D-03 Lambda=-1.23315918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15482882 RMS(Int)= 0.19621708 Iteration 2 RMS(Cart)= 0.16744242 RMS(Int)= 0.11429328 Iteration 3 RMS(Cart)= 0.15929901 RMS(Int)= 0.04348539 Iteration 4 RMS(Cart)= 0.05814649 RMS(Int)= 0.00398031 Iteration 5 RMS(Cart)= 0.00414169 RMS(Int)= 0.00038056 Iteration 6 RMS(Cart)= 0.00001451 RMS(Int)= 0.00038045 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73320 0.00005 0.00000 -0.00917 -0.00917 2.72403 R2 2.73306 0.00022 0.00000 -0.00068 -0.00068 2.73238 R3 3.36184 0.00084 0.00000 0.00743 0.00743 3.36928 R4 2.65015 0.00003 0.00000 0.00213 0.00209 2.65224 R5 2.63774 0.00003 0.00000 0.00029 0.00020 2.63794 R6 2.05872 -0.00001 0.00000 -0.00026 -0.00026 2.05847 R7 2.05675 0.00001 0.00000 -0.00028 -0.00028 2.05646 R8 2.63267 0.00005 0.00000 -0.00141 -0.00135 2.63131 R9 2.65008 0.00002 0.00000 0.00161 0.00156 2.65164 R10 2.05699 -0.00002 0.00000 0.00012 0.00012 2.05710 R11 2.63290 -0.00003 0.00000 -0.00092 -0.00088 2.63203 R12 2.05872 -0.00001 0.00000 -0.00034 -0.00034 2.05838 R13 2.68103 0.00042 0.00000 -0.00161 -0.00152 2.67951 R14 2.81511 0.00059 0.00000 -0.00786 -0.00786 2.80725 R15 2.81648 0.00045 0.00000 -0.00291 -0.00291 2.81357 R16 2.09738 0.00006 0.00000 -0.00968 -0.00968 2.08770 R17 2.09688 0.00022 0.00000 -0.00599 -0.00599 2.09089 R18 2.09715 -0.00009 0.00000 -0.01248 -0.01248 2.08467 R19 2.09692 0.00013 0.00000 0.00552 0.00552 2.10244 A1 2.07334 0.00021 0.00000 0.00407 0.00394 2.07728 A2 1.91058 -0.00006 0.00000 0.03063 0.03055 1.94113 A3 1.90888 -0.00028 0.00000 -0.01007 -0.01015 1.89873 A4 2.10235 0.00010 0.00000 -0.00021 -0.00035 2.10201 A5 2.08602 0.00000 0.00000 -0.00169 -0.00189 2.08413 A6 2.09480 -0.00010 0.00000 0.00171 0.00150 2.09630 A7 2.09703 0.00010 0.00000 -0.00289 -0.00308 2.09396 A8 2.08373 -0.00004 0.00000 -0.00048 -0.00038 2.08335 A9 2.10240 -0.00005 0.00000 0.00320 0.00303 2.10542 A10 2.09714 0.00010 0.00000 -0.00218 -0.00232 2.09482 A11 2.08425 -0.00011 0.00000 0.00019 0.00030 2.08455 A12 2.10179 0.00001 0.00000 0.00195 0.00180 2.10359 A13 2.10244 0.00006 0.00000 -0.00081 -0.00080 2.10164 A14 2.09478 -0.00008 0.00000 0.00231 0.00227 2.09704 A15 2.08596 0.00002 0.00000 -0.00154 -0.00158 2.08438 A16 2.09728 -0.00011 0.00000 0.00075 0.00064 2.09792 A17 2.17297 0.00021 0.00000 0.01401 0.01339 2.18635 A18 2.01294 -0.00010 0.00000 -0.01459 -0.01517 1.99777 A19 2.09613 0.00011 0.00000 0.00014 -0.00021 2.09591 A20 2.17215 0.00023 0.00000 0.00438 0.00355 2.17569 A21 2.01490 -0.00035 0.00000 -0.00421 -0.00504 2.00986 A22 1.94893 0.00005 0.00000 0.02463 0.02451 1.97344 A23 1.95000 -0.00020 0.00000 0.01613 0.01601 1.96601 A24 1.80623 0.00056 0.00000 -0.01594 -0.01616 1.79007 A25 1.83334 0.00029 0.00000 -0.02772 -0.02884 1.80449 A26 1.95332 0.00024 0.00000 0.02395 0.02415 1.97747 A27 1.95950 0.00002 0.00000 -0.03872 -0.04018 1.91933 A28 1.95240 0.00015 0.00000 0.04628 0.04639 1.99879 A29 1.94097 -0.00031 0.00000 -0.02916 -0.03087 1.91010 A30 1.82755 -0.00039 0.00000 0.02561 0.02617 1.85372 D1 -1.87331 -0.00074 0.00000 0.72272 0.72335 -1.14995 D2 0.24879 -0.00024 0.00000 0.77481 0.77498 1.02377 D3 2.29822 -0.00057 0.00000 0.79758 0.79687 3.09509 D4 2.11052 -0.00076 0.00000 0.70118 0.70175 2.81226 D5 -2.05057 -0.00026 0.00000 0.75326 0.75337 -1.29720 D6 -0.00114 -0.00058 0.00000 0.77604 0.77527 0.77412 D7 3.13999 0.00016 0.00000 -0.02150 -0.02159 3.11840 D8 0.00609 -0.00013 0.00000 0.00302 0.00293 0.00902 D9 0.00479 -0.00003 0.00000 0.01369 0.01364 0.01843 D10 -3.12911 -0.00032 0.00000 0.03821 0.03816 -3.09095 D11 0.00682 -0.00012 0.00000 0.00150 0.00154 0.00836 D12 -3.13093 -0.00016 0.00000 0.01457 0.01465 -3.11629 D13 -3.14120 0.00007 0.00000 -0.03388 -0.03394 3.10804 D14 0.00423 0.00003 0.00000 -0.02081 -0.02084 -0.01661 D15 -0.01936 0.00042 0.00000 -0.01944 -0.01940 -0.03877 D16 3.12591 0.00031 0.00000 -0.07705 -0.07740 3.04850 D17 3.12995 0.00012 0.00000 0.00518 0.00530 3.13525 D18 -0.00797 0.00002 0.00000 -0.05243 -0.05270 -0.06066 D19 3.13338 0.00016 0.00000 -0.01004 -0.01001 3.12337 D20 -0.01203 0.00020 0.00000 -0.02303 -0.02301 -0.03505 D21 -0.00623 0.00009 0.00000 0.01058 0.01063 0.00440 D22 3.13155 0.00013 0.00000 -0.00241 -0.00238 3.12917 D23 -0.00707 0.00019 0.00000 -0.02694 -0.02704 -0.03411 D24 3.12897 0.00019 0.00000 0.04461 0.04462 -3.10960 D25 3.13651 0.00012 0.00000 -0.00626 -0.00629 3.13022 D26 -0.01064 0.00012 0.00000 0.06529 0.06537 0.05473 D27 0.02002 -0.00045 0.00000 0.03169 0.03175 0.05178 D28 -3.11650 -0.00045 0.00000 -0.03367 -0.03338 3.13331 D29 -3.12492 -0.00035 0.00000 0.08427 0.08382 -3.04110 D30 0.02175 -0.00036 0.00000 0.01892 0.01869 0.04044 D31 -0.94755 -0.00042 0.00000 0.59213 0.59203 -0.35552 D32 1.06607 0.00018 0.00000 0.59790 0.59797 1.66403 D33 2.19756 -0.00052 0.00000 0.53700 0.53693 2.73449 D34 -2.07201 0.00008 0.00000 0.54277 0.54288 -1.52913 D35 3.05404 0.00001 0.00000 -0.60056 -0.60102 2.45302 D36 0.93134 -0.00055 0.00000 -0.63806 -0.63811 0.29324 D37 -1.10535 0.00004 0.00000 -0.68077 -0.68018 -1.78553 D38 -0.09288 0.00001 0.00000 -0.53200 -0.53252 -0.62539 D39 -2.21557 -0.00054 0.00000 -0.56950 -0.56960 -2.78517 D40 2.03092 0.00005 0.00000 -0.61221 -0.61168 1.41924 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 2.078035 0.001800 NO RMS Displacement 0.493126 0.001200 NO Predicted change in Energy= 9.304677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.745475 0.087865 0.465968 2 8 0 1.498735 0.084561 1.886183 3 8 0 3.097983 0.273113 -0.010551 4 6 0 -3.110941 -0.648705 0.237494 5 6 0 -1.955454 -1.404257 -0.015133 6 6 0 -1.826957 1.408148 0.090480 7 6 0 -3.046328 0.744562 0.294743 8 1 0 -4.053623 -1.160295 0.427720 9 1 0 -2.010295 -2.490894 -0.036694 10 1 0 -1.787059 2.495597 0.119695 11 1 0 -3.941332 1.325211 0.514464 12 6 0 -0.739163 -0.751503 -0.197909 13 6 0 -0.679449 0.665001 -0.175736 14 6 0 0.577384 -1.420272 -0.359962 15 6 0 0.677986 1.244395 -0.371766 16 1 0 0.586599 -2.456520 0.022934 17 1 0 0.859770 -1.553396 -1.421456 18 1 0 0.789703 2.281102 -0.011600 19 1 0 0.918366 1.265318 -1.457850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441493 0.000000 3 O 1.445914 2.488121 0.000000 4 C 4.917267 4.950250 6.281880 0.000000 5 C 4.019298 4.214618 5.324549 1.403506 0.000000 6 C 3.827063 4.004580 5.055052 2.429171 2.817319 7 C 4.839622 4.860646 6.169929 1.395938 2.429701 8 H 5.932023 5.874135 7.306997 1.089293 2.158228 9 H 4.583500 4.758542 5.808178 2.163392 1.088234 10 H 4.289042 4.441849 5.368430 3.413675 3.905816 11 H 5.820064 5.745882 7.136842 2.159306 3.416750 12 C 2.705308 3.170273 3.976007 2.413603 1.392430 13 C 2.573932 3.054981 3.801297 2.794412 2.436352 14 C 2.078719 2.856323 3.056642 3.815235 2.556254 15 C 1.782945 2.667804 2.632537 4.279135 3.752007 16 H 2.830753 3.280363 3.709322 4.121412 2.751498 17 H 2.653409 3.745886 3.215026 4.397400 3.150472 18 H 2.439644 2.988161 3.059442 4.884756 4.595408 19 H 2.402412 3.593546 2.798192 4.772105 4.179343 6 7 8 9 10 6 C 0.000000 7 C 1.403187 0.000000 8 H 3.415944 2.158890 0.000000 9 H 3.905422 3.413413 2.482209 0.000000 10 H 1.088573 2.163914 4.312510 4.993936 0.000000 11 H 2.158060 1.089249 2.489553 4.312231 2.483251 12 C 2.435273 2.793551 3.397671 2.160383 3.426750 13 C 1.392808 2.414497 3.883415 3.427851 2.159899 14 C 3.739481 4.271584 4.704706 2.819011 4.599424 15 C 2.552495 3.816357 5.367480 4.614274 2.807756 16 H 4.556915 4.849635 4.834843 2.597807 5.492457 17 H 4.274950 4.845983 5.264543 3.321708 5.076928 18 H 2.760322 4.143662 5.957686 5.532863 2.589005 19 H 3.155079 4.365955 5.844625 4.970500 3.364753 11 12 13 14 15 11 H 0.000000 12 C 3.882538 0.000000 13 C 3.398843 1.417935 0.000000 14 C 5.359207 1.485533 2.441707 0.000000 15 C 4.704257 2.454006 1.488877 2.666592 0.000000 16 H 5.919903 2.171060 3.374351 1.104764 3.723025 17 H 5.923238 2.167184 2.973601 1.106451 2.993749 18 H 4.855220 3.401299 2.190235 3.723790 1.103160 19 H 5.245024 2.898692 2.134762 2.921305 1.112564 16 17 18 19 16 H 0.000000 17 H 1.725259 0.000000 18 H 4.742100 4.086072 0.000000 19 H 4.019312 2.819558 1.772008 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 16 0 1.810124 0.011821 -0.163637 2 8 0 1.644863 -0.080414 -1.592652 3 8 0 3.139816 -0.083454 0.396281 4 6 0 -3.077969 0.540350 -0.245623 5 6 0 -1.971384 1.361042 0.022268 6 6 0 -1.719556 -1.443980 0.097920 7 6 0 -2.951978 -0.849508 -0.213005 8 1 0 -4.028837 0.996593 -0.518112 9 1 0 -2.072766 2.443449 -0.026424 10 1 0 -1.632609 -2.528326 0.138222 11 1 0 -3.807924 -1.482054 -0.444751 12 6 0 -0.741261 0.775956 0.310943 13 6 0 -0.621187 -0.635212 0.379688 14 6 0 0.534775 1.512008 0.502694 15 6 0 0.745902 -1.139973 0.684711 16 1 0 0.522464 2.523033 0.057519 17 1 0 0.750346 1.720590 1.567709 18 1 0 0.921241 -2.190134 0.395954 19 1 0 0.924612 -1.085446 1.781474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191922 0.6916186 0.6212693 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 340.5882179017 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999163 0.019452 -0.032110 -0.016244 Ang= 4.69 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) = -0.617538783112E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 0.9982 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 16 -0.038802532 -0.036233864 -0.017283882 2 8 0.004600106 -0.003484828 -0.006305263 3 8 -0.009818557 -0.011738272 -0.002064119 4 6 0.001416933 -0.000648233 0.001294208 5 6 -0.002361052 -0.000010042 0.002466218 6 6 -0.002005249 0.000919490 -0.003612512 7 6 0.000665953 0.000548672 0.000300352 8 1 -0.000340494 0.000313499 -0.001494829 9 1 0.000266289 0.000227439 -0.000399836 10 1 0.000130204 -0.000252988 0.000872862 11 1 0.000023341 -0.000312956 -0.000434556 12 6 0.012314322 -0.003065328 -0.001844214 13 6 -0.004587641 0.003719810 0.002286037 14 6 0.025527804 0.029077880 0.010474271 15 6 0.003856167 -0.000950593 0.001532690 16 1 0.007973683 0.012481543 0.007125785 17 1 0.002008012 0.004768014 0.006971142 18 1 -0.001549312 0.000481236 -0.000324742 19 1 0.000682024 0.004159519 0.000440389 ------------------------------------------------------------------- Cartesian Forces: Max 0.038802532 RMS 0.009967428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160496999 RMS 0.034490704 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00738 0.01120 0.01396 0.01535 Eigenvalues --- 0.02028 0.02588 0.02921 0.03014 0.03223 Eigenvalues --- 0.03556 0.05136 0.05236 0.05664 0.07804 Eigenvalues --- 0.08950 0.09677 0.09848 0.10881 0.10946 Eigenvalues --- 0.11022 0.12782 0.13898 0.14156 0.14988 Eigenvalues --- 0.15637 0.16136 0.16337 0.19411 0.22705 Eigenvalues --- 0.25238 0.25827 0.25968 0.26290 0.26433 Eigenvalues --- 0.26652 0.27527 0.28148 0.28215 0.35665 Eigenvalues --- 0.39283 0.45409 0.46660 0.51221 0.51705 Eigenvalues --- 0.52127 0.53268 0.54080 0.67887 0.74842 Eigenvalues --- 6.43510 Eigenvectors required to have negative eigenvalues: D37 D36 D31 D35 D32 1 -0.39609 -0.39387 0.26329 -0.25330 0.25141 D3 D2 D6 D5 D26 1 0.22184 0.21463 0.21028 0.20307 0.18569 RFO step: Lambda0=3.408101285D-03 Lambda=-5.49797727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.11214124 RMS(Int)= 0.01941870 Iteration 2 RMS(Cart)= 0.03164251 RMS(Int)= 0.00404904 Iteration 3 RMS(Cart)= 0.00052513 RMS(Int)= 0.00402783 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00402783 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00402783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72403 -0.00699 0.00000 -0.00108 -0.00108 2.72295 R2 2.73238 -0.01001 0.00000 -0.00661 -0.00661 2.72577 R3 3.36928 -0.00503 0.00000 -0.04112 -0.04112 3.32815 R4 2.65224 0.01016 0.00000 0.00360 0.00235 2.65459 R5 2.63794 0.01758 0.00000 -0.00267 -0.00470 2.63324 R6 2.05847 -0.00011 0.00000 0.00016 0.00016 2.05863 R7 2.05646 -0.00023 0.00000 -0.00111 -0.00111 2.05535 R8 2.63131 -0.00532 0.00000 -0.00429 -0.00353 2.62778 R9 2.65164 0.00578 0.00000 0.00334 0.00253 2.65417 R10 2.05710 -0.00022 0.00000 -0.00089 -0.00089 2.05621 R11 2.63203 -0.01033 0.00000 -0.00689 -0.00554 2.62649 R12 2.05838 -0.00027 0.00000 -0.00010 -0.00010 2.05829 R13 2.67951 -0.06293 0.00000 0.00727 0.00925 2.68876 R14 2.80725 0.00793 0.00000 -0.00303 -0.00303 2.80422 R15 2.81357 -0.05284 0.00000 0.00346 0.00346 2.81703 R16 2.08770 -0.00917 0.00000 -0.01465 -0.01465 2.07305 R17 2.09089 -0.00675 0.00000 0.00354 0.00354 2.09443 R18 2.08467 0.00019 0.00000 -0.02993 -0.02993 2.05474 R19 2.10244 -0.00020 0.00000 0.03503 0.03503 2.13747 A1 2.07728 -0.00391 0.00000 -0.01123 -0.01162 2.06565 A2 1.94113 0.01100 0.00000 0.04293 0.04268 1.98381 A3 1.89873 0.00907 0.00000 -0.00010 -0.00037 1.89837 A4 2.10201 0.00437 0.00000 0.00253 0.00073 2.10273 A5 2.08413 -0.00193 0.00000 -0.00313 -0.00263 2.08150 A6 2.09630 -0.00259 0.00000 -0.00094 -0.00046 2.09584 A7 2.09396 0.01036 0.00000 -0.00219 -0.00295 2.09100 A8 2.08335 -0.02057 0.00000 -0.00605 -0.00489 2.07846 A9 2.10542 0.01013 0.00000 0.00738 0.00660 2.11203 A10 2.09482 0.01497 0.00000 0.00081 -0.00052 2.09430 A11 2.08455 -0.03004 0.00000 -0.00536 -0.00284 2.08170 A12 2.10359 0.01500 0.00000 0.00398 0.00247 2.10607 A13 2.10164 -0.00032 0.00000 0.00309 0.00192 2.10356 A14 2.09704 -0.00012 0.00000 -0.00010 0.00034 2.09739 A15 2.08438 0.00042 0.00000 -0.00328 -0.00279 2.08159 A16 2.09792 0.00851 0.00000 0.00330 0.00425 2.10216 A17 2.18635 0.08226 0.00000 0.01630 0.01083 2.19719 A18 1.99777 -0.09137 0.00000 -0.02643 -0.03199 1.96578 A19 2.09591 0.03776 0.00000 0.00075 -0.00639 2.08952 A20 2.17569 0.12220 0.00000 0.03110 0.01453 2.19023 A21 2.00986 -0.16050 0.00000 -0.04773 -0.06076 1.94910 A22 1.97344 0.01131 0.00000 0.02113 0.02120 1.99464 A23 1.96601 0.00498 0.00000 -0.02457 -0.02449 1.94151 A24 1.79007 0.00313 0.00000 -0.00327 -0.00314 1.78693 A25 1.80449 -0.13741 0.00000 -0.00228 -0.01605 1.78844 A26 1.97747 0.07290 0.00000 0.14669 0.13862 2.11609 A27 1.91933 0.00639 0.00000 -0.14488 -0.15020 1.76913 A28 1.99879 0.04642 0.00000 0.10573 0.09537 2.09416 A29 1.91010 0.03007 0.00000 -0.12935 -0.13631 1.77379 A30 1.85372 -0.01787 0.00000 0.00427 0.01400 1.86772 D1 -1.14995 -0.01244 0.00000 -0.05672 -0.05602 -1.20598 D2 1.02377 -0.00675 0.00000 0.15830 0.16356 1.18733 D3 3.09509 0.02237 0.00000 0.15910 0.15342 -3.03467 D4 2.81226 -0.02393 0.00000 -0.07692 -0.07641 2.73585 D5 -1.29720 -0.01824 0.00000 0.13810 0.14317 -1.15402 D6 0.77412 0.01088 0.00000 0.13890 0.13304 0.90716 D7 3.11840 -0.00785 0.00000 -0.07573 -0.07582 3.04259 D8 0.00902 -0.00524 0.00000 -0.04518 -0.04609 -0.03707 D9 0.01843 -0.00378 0.00000 -0.03306 -0.03277 -0.01433 D10 -3.09095 -0.00117 0.00000 -0.00251 -0.00304 -3.09399 D11 0.00836 0.00235 0.00000 -0.01423 -0.01448 -0.00612 D12 -3.11629 0.00372 0.00000 0.00649 0.00734 -3.10895 D13 3.10804 -0.00173 0.00000 -0.05725 -0.05794 3.05010 D14 -0.01661 -0.00036 0.00000 -0.03653 -0.03612 -0.05273 D15 -0.03877 0.00002 0.00000 0.02568 0.02694 -0.01182 D16 3.04850 -0.01716 0.00000 -0.13739 -0.13717 2.91133 D17 3.13525 0.00265 0.00000 0.05662 0.05722 -3.09071 D18 -0.06066 -0.01453 0.00000 -0.10645 -0.10689 -0.16756 D19 3.12337 0.00181 0.00000 0.06474 0.06676 -3.09305 D20 -0.03505 0.00046 0.00000 0.04420 0.04517 0.01012 D21 0.00440 0.00500 0.00000 0.09318 0.09451 0.09891 D22 3.12917 0.00364 0.00000 0.07264 0.07292 -3.08110 D23 -0.03411 -0.01090 0.00000 -0.11221 -0.11258 -0.14669 D24 -3.10960 0.00547 0.00000 0.19476 0.19934 -2.91026 D25 3.13022 -0.00769 0.00000 -0.08358 -0.08460 3.04562 D26 0.05473 0.00867 0.00000 0.22339 0.22732 0.28205 D27 0.05178 0.00916 0.00000 0.05369 0.05294 0.10472 D28 3.13331 0.00391 0.00000 -0.22252 -0.21630 2.91701 D29 -3.04110 0.01970 0.00000 0.19876 0.19559 -2.84550 D30 0.04044 0.01445 0.00000 -0.07745 -0.07364 -0.03321 D31 -0.35552 -0.00414 0.00000 0.20102 0.20015 -0.15538 D32 1.66403 0.01077 0.00000 0.19442 0.19344 1.85748 D33 2.73449 -0.01805 0.00000 0.04693 0.04791 2.78240 D34 -1.52913 -0.00314 0.00000 0.04033 0.04120 -1.48793 D35 2.45302 0.04591 0.00000 -0.13772 -0.13790 2.31512 D36 0.29324 0.02474 0.00000 -0.38167 -0.38333 -0.09009 D37 -1.78553 -0.00453 0.00000 -0.36374 -0.35746 -2.14299 D38 -0.62539 0.05539 0.00000 0.15422 0.15108 -0.47431 D39 -2.78517 0.03422 0.00000 -0.08973 -0.09436 -2.87953 D40 1.41924 0.00496 0.00000 -0.07180 -0.06849 1.35075 Item Value Threshold Converged? Maximum Force 0.160497 0.000450 NO RMS Force 0.034491 0.000300 NO Maximum Displacement 0.419505 0.001800 NO RMS Displacement 0.130902 0.001200 NO Predicted change in Energy=-2.592702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582826 -0.012427 0.450769 2 8 0 1.294058 -0.137432 1.856915 3 8 0 2.962670 0.076698 0.040106 4 6 0 -3.075503 -0.652195 0.269811 5 6 0 -1.908495 -1.381263 -0.012801 6 6 0 -1.851793 1.436470 0.063548 7 6 0 -3.047888 0.740564 0.303889 8 1 0 -3.985060 -1.187112 0.540586 9 1 0 -1.919735 -2.466799 0.053973 10 1 0 -1.829824 2.521879 0.136822 11 1 0 -3.948509 1.300007 0.553406 12 6 0 -0.735100 -0.693408 -0.302054 13 6 0 -0.720435 0.729149 -0.325667 14 6 0 0.627377 -1.279373 -0.350495 15 6 0 0.670411 1.265143 -0.347405 16 1 0 0.687766 -2.311770 0.015486 17 1 0 0.986013 -1.376006 -1.394728 18 1 0 0.852486 2.313222 -0.122356 19 1 0 0.960135 1.103684 -1.428781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440923 0.000000 3 O 1.442414 2.476068 0.000000 4 C 4.705537 4.677279 6.086344 0.000000 5 C 3.778615 3.911431 5.084948 1.404748 0.000000 6 C 3.747779 3.948380 5.002858 2.429512 2.819337 7 C 4.693834 4.694172 6.052860 1.393449 2.429127 8 H 5.691160 5.541086 7.079452 1.089380 2.157789 9 H 4.295267 4.359474 5.505220 2.162215 1.087646 10 H 4.262329 4.448515 5.381103 3.412351 3.906800 11 H 5.685832 5.590158 7.037355 2.157233 3.416351 12 C 2.530466 3.014587 3.792577 2.409608 1.390563 13 C 2.541220 3.093995 3.758291 2.794467 2.441968 14 C 1.777656 2.573160 2.728570 3.806501 2.560286 15 C 1.761183 2.686108 2.610942 4.253118 3.710280 16 H 2.505511 2.913108 3.298572 4.120808 2.758117 17 H 2.370948 3.493156 2.841877 4.448652 3.207480 18 H 2.504099 3.180913 3.079174 4.937265 4.613484 19 H 2.272918 3.528125 2.687466 4.717488 4.050802 6 7 8 9 10 6 C 0.000000 7 C 1.404526 0.000000 8 H 3.414904 2.156443 0.000000 9 H 3.903871 3.409158 2.477894 0.000000 10 H 1.088101 2.164411 4.308674 4.990175 0.000000 11 H 2.157499 1.089199 2.487420 4.307456 2.480996 12 C 2.432498 2.787908 3.393527 2.162181 3.424778 13 C 1.389878 2.411121 3.883326 3.434607 2.158360 14 C 3.700475 4.244518 4.698628 2.839252 4.552454 15 C 2.561200 3.811183 5.336243 4.560411 2.839901 16 H 4.527799 4.832704 4.834861 2.612388 5.451343 17 H 4.253202 4.861844 5.337854 3.425191 5.046592 18 H 2.848926 4.227039 6.007801 5.528553 2.702869 19 H 3.200739 4.381581 5.794920 4.820846 3.499466 11 12 13 14 15 11 H 0.000000 12 C 3.877050 0.000000 13 C 3.393981 1.422829 0.000000 14 C 5.330007 1.483929 2.418962 0.000000 15 C 4.706071 2.411108 1.490710 2.544882 0.000000 16 H 5.901638 2.178181 3.368472 1.097010 3.595316 17 H 5.941867 2.149909 2.913166 1.108323 2.858698 18 H 4.953061 3.404783 2.241585 3.606864 1.087322 19 H 5.297396 2.715304 2.044861 2.636739 1.131099 16 17 18 19 16 H 0.000000 17 H 1.718519 0.000000 18 H 4.629977 3.904761 0.000000 19 H 3.718254 2.480058 1.783625 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 16 0 1.696888 0.006951 -0.178690 2 8 0 1.479153 0.159736 -1.594849 3 8 0 3.054016 -0.099939 0.298109 4 6 0 -2.960392 0.678038 -0.216900 5 6 0 -1.804118 1.393105 0.136690 6 6 0 -1.762134 -1.423111 0.010878 7 6 0 -2.940233 -0.714034 -0.275454 8 1 0 -3.851855 1.224574 -0.522418 9 1 0 -1.804922 2.479732 0.089632 10 1 0 -1.743656 -2.507136 -0.081382 11 1 0 -3.830989 -1.262100 -0.579644 12 6 0 -0.651067 0.691356 0.470890 13 6 0 -0.646904 -0.731465 0.468752 14 6 0 0.711127 1.266161 0.597663 15 6 0 0.737608 -1.278125 0.549409 16 1 0 0.796376 2.304583 0.254379 17 1 0 1.018071 1.341051 1.659999 18 1 0 0.923775 -2.323254 0.314214 19 1 0 0.974306 -1.138585 1.646626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4708582 0.7348569 0.6615692 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 345.0932540381 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998517 -0.051678 -0.008647 0.014781 Ang= -6.24 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) = -0.749719675802E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9978 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 16 0.002961169 -0.004019769 0.028299293 2 8 0.004470910 0.004749895 0.005557665 3 8 0.001623965 -0.004289076 -0.006337624 4 6 0.000569304 -0.000604633 0.001942472 5 6 -0.000534946 -0.000124826 -0.001443353 6 6 -0.004416618 0.002928548 -0.013145120 7 6 -0.000354799 0.000837610 0.000039299 8 1 -0.000863782 0.000078967 -0.002188713 9 1 0.000361250 -0.000333646 -0.001446468 10 1 0.000548176 0.000181375 0.000868447 11 1 -0.000148623 -0.000187316 0.000566024 12 6 -0.008378881 -0.003368236 0.003668570 13 6 -0.004283963 0.005556898 0.030254944 14 6 0.007921426 -0.008678661 -0.019837599 15 6 -0.001224444 -0.006193432 -0.032136885 16 1 0.001081829 0.000064648 0.006842840 17 1 -0.001251644 -0.005252015 -0.004068489 18 1 -0.002815037 0.000823399 0.005787048 19 1 0.004734706 0.017830266 -0.003222349 ------------------------------------------------------------------- Cartesian Forces: Max 0.032136885 RMS 0.008714438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020632935 RMS 0.006904818 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02521 0.00739 0.01120 0.01394 0.01666 Eigenvalues --- 0.02033 0.02618 0.02965 0.03012 0.03205 Eigenvalues --- 0.03549 0.05127 0.05699 0.07227 0.07782 Eigenvalues --- 0.08934 0.09710 0.10440 0.10863 0.10918 Eigenvalues --- 0.11010 0.12790 0.13606 0.13915 0.14604 Eigenvalues --- 0.15516 0.16048 0.16339 0.19694 0.22790 Eigenvalues --- 0.25232 0.25834 0.25973 0.26281 0.26425 Eigenvalues --- 0.26642 0.27526 0.28148 0.28242 0.35429 Eigenvalues --- 0.39311 0.45287 0.47100 0.51186 0.51881 Eigenvalues --- 0.53138 0.53996 0.54807 0.67747 0.74267 Eigenvalues --- 6.27592 Eigenvectors required to have negative eigenvalues: D36 D37 D35 D32 D31 1 0.37496 0.33530 0.31846 -0.27809 -0.27236 D2 D5 D39 D3 D6 1 -0.22307 -0.21583 0.20351 -0.19056 -0.18332 RFO step: Lambda0=4.041741925D-03 Lambda=-9.86177601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09186216 RMS(Int)= 0.00336209 Iteration 2 RMS(Cart)= 0.00508202 RMS(Int)= 0.00041970 Iteration 3 RMS(Cart)= 0.00001339 RMS(Int)= 0.00041961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72295 0.00412 0.00000 0.00428 0.00428 2.72723 R2 2.72577 0.00309 0.00000 0.00720 0.00720 2.73297 R3 3.32815 0.01975 0.00000 0.08223 0.08223 3.41039 R4 2.65459 0.00036 0.00000 0.00376 0.00369 2.65828 R5 2.63324 -0.00034 0.00000 -0.00452 -0.00475 2.62848 R6 2.05863 0.00014 0.00000 0.00091 0.00091 2.05954 R7 2.05535 0.00024 0.00000 0.00220 0.00220 2.05755 R8 2.62778 0.00093 0.00000 -0.00551 -0.00532 2.62246 R9 2.65417 -0.00059 0.00000 0.00340 0.00323 2.65740 R10 2.05621 0.00025 0.00000 -0.00069 -0.00069 2.05553 R11 2.62649 0.00198 0.00000 -0.00329 -0.00325 2.62323 R12 2.05829 0.00016 0.00000 0.00005 0.00005 2.05834 R13 2.68876 0.01819 0.00000 0.03195 0.03220 2.72096 R14 2.80422 0.01315 0.00000 0.03535 0.03535 2.83956 R15 2.81703 0.01233 0.00000 0.01753 0.01753 2.83456 R16 2.07305 0.00228 0.00000 0.00609 0.00609 2.07914 R17 2.09443 0.00389 0.00000 0.01364 0.01364 2.10807 R18 2.05474 0.00152 0.00000 0.00572 0.00572 2.06046 R19 2.13747 0.00175 0.00000 -0.00582 -0.00582 2.13165 A1 2.06565 0.00013 0.00000 0.00483 0.00482 2.07048 A2 1.98381 -0.00070 0.00000 -0.00227 -0.00228 1.98154 A3 1.89837 0.00033 0.00000 -0.00574 -0.00574 1.89263 A4 2.10273 0.00153 0.00000 0.00654 0.00623 2.10896 A5 2.08150 -0.00053 0.00000 -0.00152 -0.00176 2.07974 A6 2.09584 -0.00074 0.00000 -0.00188 -0.00213 2.09372 A7 2.09100 -0.00085 0.00000 0.00305 0.00254 2.09355 A8 2.07846 0.00370 0.00000 0.01080 0.01089 2.08935 A9 2.11203 -0.00267 0.00000 -0.01136 -0.01186 2.10016 A10 2.09430 -0.00070 0.00000 0.00496 0.00489 2.09919 A11 2.08170 0.00204 0.00000 -0.00589 -0.00579 2.07592 A12 2.10607 -0.00124 0.00000 0.00080 0.00076 2.10682 A13 2.10356 0.00025 0.00000 -0.00445 -0.00462 2.09894 A14 2.09739 -0.00038 0.00000 -0.00101 -0.00095 2.09644 A15 2.08159 0.00016 0.00000 0.00588 0.00593 2.08752 A16 2.10216 -0.00592 0.00000 -0.02556 -0.02583 2.07633 A17 2.19719 -0.00774 0.00000 0.00557 0.00388 2.20107 A18 1.96578 0.01459 0.00000 0.00426 0.00275 1.96853 A19 2.08952 -0.00089 0.00000 0.01499 0.01459 2.10411 A20 2.19023 -0.01418 0.00000 -0.03103 -0.03154 2.15868 A21 1.94910 0.01701 0.00000 -0.00357 -0.00455 1.94455 A22 1.99464 -0.00014 0.00000 -0.00539 -0.00540 1.98925 A23 1.94151 -0.00047 0.00000 -0.00464 -0.00465 1.93687 A24 1.78693 0.00059 0.00000 0.03046 0.03046 1.81739 A25 1.78844 0.00987 0.00000 -0.00985 -0.01042 1.77802 A26 2.11609 -0.01400 0.00000 0.01897 0.01904 2.13513 A27 1.76913 0.01609 0.00000 0.07977 0.07883 1.84795 A28 2.09416 -0.00391 0.00000 -0.01502 -0.01480 2.07936 A29 1.77379 0.00331 0.00000 0.07531 0.07440 1.84818 A30 1.86772 -0.00558 0.00000 -0.12213 -0.12155 1.74617 D1 -1.20598 0.00011 0.00000 0.06699 0.06744 -1.13854 D2 1.18733 -0.00839 0.00000 0.05151 0.05155 1.23888 D3 -3.03467 -0.01054 0.00000 -0.03255 -0.03303 -3.06770 D4 2.73585 0.00024 0.00000 0.06759 0.06804 2.80389 D5 -1.15402 -0.00827 0.00000 0.05211 0.05215 -1.10188 D6 0.90716 -0.01042 0.00000 -0.03195 -0.03243 0.87473 D7 3.04259 0.00499 0.00000 0.00251 0.00246 3.04504 D8 -0.03707 0.00182 0.00000 -0.04250 -0.04269 -0.07976 D9 -0.01433 0.00146 0.00000 -0.04002 -0.04004 -0.05438 D10 -3.09399 -0.00170 0.00000 -0.08502 -0.08519 3.10401 D11 -0.00612 -0.00108 0.00000 0.01548 0.01543 0.00931 D12 -3.10895 -0.00207 0.00000 0.00237 0.00230 -3.10665 D13 3.05010 0.00249 0.00000 0.05838 0.05829 3.10840 D14 -0.05273 0.00149 0.00000 0.04526 0.04516 -0.00756 D15 -0.01182 0.00157 0.00000 0.03464 0.03410 0.02228 D16 2.91133 0.00891 0.00000 -0.05914 -0.05921 2.85213 D17 -3.09071 -0.00171 0.00000 -0.01147 -0.01175 -3.10246 D18 -0.16756 0.00564 0.00000 -0.10525 -0.10506 -0.27261 D19 -3.09305 -0.00066 0.00000 0.01677 0.01658 -3.07648 D20 0.01012 0.00032 0.00000 0.02961 0.02949 0.03961 D21 0.09891 -0.00281 0.00000 0.01975 0.01964 0.11855 D22 -3.08110 -0.00184 0.00000 0.03260 0.03255 -3.04854 D23 -0.14669 0.00623 0.00000 -0.02920 -0.02946 -0.17615 D24 -2.91026 -0.00395 0.00000 0.03675 0.03654 -2.87372 D25 3.04562 0.00404 0.00000 -0.02632 -0.02651 3.01911 D26 0.28205 -0.00613 0.00000 0.03963 0.03950 0.32155 D27 0.10472 -0.00583 0.00000 0.00141 0.00203 0.10674 D28 2.91701 -0.00284 0.00000 -0.06242 -0.06277 2.85424 D29 -2.84550 -0.00998 0.00000 0.08282 0.08277 -2.76274 D30 -0.03321 -0.00699 0.00000 0.01900 0.01797 -0.01524 D31 -0.15538 -0.00838 0.00000 0.10828 0.10865 -0.04672 D32 1.85748 -0.00805 0.00000 0.14038 0.14076 1.99823 D33 2.78240 -0.00351 0.00000 0.01749 0.01712 2.79952 D34 -1.48793 -0.00318 0.00000 0.04959 0.04922 -1.43871 D35 2.31512 -0.01389 0.00000 -0.17437 -0.17426 2.14086 D36 -0.09009 0.00007 0.00000 -0.17755 -0.17729 -0.26739 D37 -2.14299 0.00675 0.00000 -0.07130 -0.07035 -2.21334 D38 -0.47431 -0.02063 0.00000 -0.11701 -0.11778 -0.59210 D39 -2.87953 -0.00667 0.00000 -0.12019 -0.12081 -3.00034 D40 1.35075 0.00001 0.00000 -0.01395 -0.01387 1.33689 Item Value Threshold Converged? Maximum Force 0.020633 0.000450 NO RMS Force 0.006905 0.000300 NO Maximum Displacement 0.406769 0.001800 NO RMS Displacement 0.093152 0.001200 NO Predicted change in Energy=-3.121254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.552347 0.012899 0.557102 2 8 0 1.142438 -0.030242 1.940181 3 8 0 2.962728 0.119372 0.255359 4 6 0 -3.060299 -0.647255 0.315648 5 6 0 -1.912674 -1.390329 -0.015411 6 6 0 -1.824951 1.427217 0.083186 7 6 0 -3.018850 0.741979 0.370494 8 1 0 -3.979605 -1.174800 0.569360 9 1 0 -1.936380 -2.477785 0.033422 10 1 0 -1.775557 2.509084 0.184660 11 1 0 -3.905751 1.304224 0.659807 12 6 0 -0.748687 -0.730578 -0.383794 13 6 0 -0.735883 0.709213 -0.391554 14 6 0 0.630664 -1.325120 -0.426397 15 6 0 0.665141 1.244303 -0.419343 16 1 0 0.677835 -2.370053 -0.085222 17 1 0 1.017301 -1.362387 -1.472128 18 1 0 0.827030 2.315224 -0.293734 19 1 0 1.024554 1.114067 -1.480611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443189 0.000000 3 O 1.446223 2.484848 0.000000 4 C 4.665898 4.547835 6.071919 0.000000 5 C 3.781956 3.874001 5.110974 1.406699 0.000000 6 C 3.692023 3.791835 4.966082 2.425605 2.820635 7 C 4.632734 4.514040 6.014996 1.390934 2.432958 8 H 5.658028 5.424434 7.068909 1.089861 2.158846 9 H 4.318445 4.370963 5.549391 2.166492 1.088810 10 H 4.176673 4.247909 5.307266 3.410307 3.906949 11 H 5.609716 5.376279 6.981652 2.154416 3.418903 12 C 2.594764 3.076960 3.860769 2.416549 1.387747 13 C 2.573092 3.084132 3.800807 2.782633 2.436061 14 C 1.899228 2.745781 2.826636 3.825355 2.577155 15 C 1.804699 2.723900 2.645676 4.242299 3.708042 16 H 2.618361 3.129349 3.396170 4.135502 2.770463 17 H 2.509076 3.665259 2.994078 4.509365 3.272240 18 H 2.559435 3.254393 3.111989 4.925338 4.616770 19 H 2.375587 3.609038 2.785593 4.797376 4.128694 6 7 8 9 10 6 C 0.000000 7 C 1.406234 0.000000 8 H 3.413121 2.153286 0.000000 9 H 3.906909 3.413538 2.481888 0.000000 10 H 1.087737 2.168633 4.310084 4.991753 0.000000 11 H 2.162719 1.089227 2.481773 4.309800 2.493026 12 C 2.456113 2.809095 3.397745 2.153467 3.445723 13 C 1.388156 2.407017 3.872285 3.432019 2.156961 14 C 3.723584 4.269296 4.718974 2.851278 4.567758 15 C 2.546870 3.801047 5.329471 4.563644 2.814515 16 H 4.550995 4.853648 4.852716 2.619122 5.467902 17 H 4.275428 4.910614 5.401105 3.497860 5.053047 18 H 2.821990 4.207980 6.002412 5.542238 2.653282 19 H 3.265455 4.462528 5.872214 4.894980 3.543984 11 12 13 14 15 11 H 0.000000 12 C 3.898279 0.000000 13 C 3.392265 1.439868 0.000000 14 C 5.354658 1.502633 2.450954 0.000000 15 C 4.696936 2.429059 1.499987 2.569664 0.000000 16 H 5.921541 2.193625 3.402105 1.100232 3.629789 17 H 5.991027 2.168494 2.921099 1.115541 2.833232 18 H 4.932604 3.430438 2.243109 3.648050 1.090348 19 H 5.378239 2.783901 2.109286 2.686289 1.128020 16 17 18 19 16 H 0.000000 17 H 1.747610 0.000000 18 H 4.692287 3.866476 0.000000 19 H 3.769140 2.476478 1.700139 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 16 0 1.688803 0.003796 -0.228458 2 8 0 1.368708 -0.004433 -1.635677 3 8 0 3.077581 -0.077709 0.166780 4 6 0 -2.935038 0.623920 -0.306863 5 6 0 -1.817280 1.389696 0.071299 6 6 0 -1.700400 -1.428512 0.076218 7 6 0 -2.878807 -0.765872 -0.310768 8 1 0 -3.840317 1.132959 -0.637237 9 1 0 -1.846652 2.474555 -0.016603 10 1 0 -1.635738 -2.512636 0.015671 11 1 0 -3.740564 -1.346809 -0.636809 12 6 0 -0.674165 0.754976 0.536338 13 6 0 -0.650148 -0.683505 0.594784 14 6 0 0.694663 1.364897 0.646846 15 6 0 0.750475 -1.202781 0.731047 16 1 0 0.755240 2.398040 0.273408 17 1 0 1.012660 1.441755 1.713336 18 1 0 0.928865 -2.275622 0.653277 19 1 0 1.039545 -1.032765 1.808062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3473696 0.7375590 0.6712856 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6068971790 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999490 0.031421 -0.003537 -0.004538 Ang= 3.66 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) = -0.690098791425E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.019545615 -0.010060448 -0.016410683 2 8 0.002916667 -0.000823428 -0.005567552 3 8 -0.006155922 -0.006523908 -0.002425556 4 6 -0.000969974 -0.001425670 -0.000587150 5 6 0.000110915 -0.003067125 -0.006282662 6 6 -0.005021364 0.000802731 -0.014373528 7 6 -0.000662684 0.000595051 -0.000674580 8 1 0.000060471 -0.000078997 0.000023574 9 1 -0.000425083 0.000029147 -0.000078584 10 1 0.000154186 0.000063918 0.000678251 11 1 0.000423099 0.000082470 0.000974404 12 6 0.008476246 0.008051122 0.010065054 13 6 0.012575853 -0.004285635 0.028338876 14 6 0.005847695 0.016653201 0.003390634 15 6 0.000964205 -0.011027405 -0.022244373 16 1 0.002100622 0.006281986 0.004567597 17 1 -0.000023322 -0.000705429 0.007208806 18 1 -0.002986285 -0.000375976 0.011151940 19 1 0.002160291 0.005814396 0.002245530 ------------------------------------------------------------------- Cartesian Forces: Max 0.028338876 RMS 0.007968037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070776496 RMS 0.016482678 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03641 0.00547 0.00850 0.01147 0.01503 Eigenvalues --- 0.01865 0.02485 0.02998 0.03001 0.03165 Eigenvalues --- 0.03377 0.05057 0.05696 0.07250 0.07808 Eigenvalues --- 0.08948 0.09715 0.10492 0.10876 0.10956 Eigenvalues --- 0.11017 0.12768 0.13813 0.13907 0.15170 Eigenvalues --- 0.15435 0.16052 0.16365 0.19925 0.23074 Eigenvalues --- 0.25238 0.25836 0.25962 0.26270 0.26421 Eigenvalues --- 0.26639 0.27523 0.28150 0.28329 0.35468 Eigenvalues --- 0.39363 0.45208 0.47378 0.51173 0.51811 Eigenvalues --- 0.53082 0.53960 0.61346 0.67723 0.74456 Eigenvalues --- 6.33898 Eigenvectors required to have negative eigenvalues: D36 D18 D29 D32 D35 1 -0.38564 -0.31649 0.30755 0.27611 -0.24330 D16 D31 A30 D37 D10 1 -0.22800 0.21902 -0.20171 -0.19967 -0.19157 RFO step: Lambda0=4.460744792D-04 Lambda=-2.23018177D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13737610 RMS(Int)= 0.00673692 Iteration 2 RMS(Cart)= 0.00870161 RMS(Int)= 0.00036692 Iteration 3 RMS(Cart)= 0.00003985 RMS(Int)= 0.00036601 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72723 -0.00614 0.00000 -0.00017 -0.00017 2.72706 R2 2.73297 -0.00598 0.00000 -0.00278 -0.00278 2.73018 R3 3.41039 -0.01253 0.00000 -0.03363 -0.03363 3.37676 R4 2.65828 0.00308 0.00000 -0.00143 -0.00150 2.65678 R5 2.62848 0.00732 0.00000 0.00072 0.00059 2.62908 R6 2.05954 -0.00001 0.00000 -0.00065 -0.00065 2.05889 R7 2.05755 -0.00002 0.00000 -0.00010 -0.00010 2.05746 R8 2.62246 -0.00262 0.00000 0.00134 0.00142 2.62389 R9 2.65740 0.00410 0.00000 0.00007 -0.00001 2.65739 R10 2.05553 0.00013 0.00000 0.00089 0.00089 2.05642 R11 2.62323 -0.00317 0.00000 -0.00014 -0.00009 2.62315 R12 2.05834 -0.00004 0.00000 0.00011 0.00011 2.05845 R13 2.72096 -0.03301 0.00000 -0.00558 -0.00544 2.71552 R14 2.83956 -0.00195 0.00000 -0.00521 -0.00521 2.83436 R15 2.83456 -0.02874 0.00000 -0.01378 -0.01378 2.82078 R16 2.07914 -0.00446 0.00000 -0.00145 -0.00145 2.07768 R17 2.10807 -0.00674 0.00000 -0.00271 -0.00271 2.10536 R18 2.06046 0.00047 0.00000 0.01200 0.01200 2.07246 R19 2.13165 -0.00210 0.00000 -0.00747 -0.00747 2.12418 A1 2.07048 -0.00113 0.00000 0.00053 0.00054 2.07102 A2 1.98154 0.00356 0.00000 -0.01222 -0.01222 1.96932 A3 1.89263 0.00503 0.00000 0.00813 0.00813 1.90076 A4 2.10896 -0.00128 0.00000 -0.00612 -0.00643 2.10253 A5 2.07974 0.00053 0.00000 0.00471 0.00431 2.08404 A6 2.09372 0.00061 0.00000 0.00326 0.00286 2.09658 A7 2.09355 0.00422 0.00000 0.00260 0.00204 2.09558 A8 2.08935 -0.00940 0.00000 -0.00349 -0.00363 2.08572 A9 2.10016 0.00516 0.00000 0.00167 0.00112 2.10128 A10 2.09919 0.00467 0.00000 -0.00311 -0.00329 2.09591 A11 2.07592 -0.00927 0.00000 0.00821 0.00831 2.08422 A12 2.10682 0.00458 0.00000 -0.00402 -0.00418 2.10264 A13 2.09894 -0.00012 0.00000 0.00305 0.00307 2.10202 A14 2.09644 0.00019 0.00000 -0.00110 -0.00112 2.09531 A15 2.08752 -0.00012 0.00000 -0.00180 -0.00183 2.08570 A16 2.07633 0.01039 0.00000 0.01372 0.01398 2.09031 A17 2.20107 0.02544 0.00000 -0.02922 -0.02955 2.17152 A18 1.96853 -0.03747 0.00000 0.00752 0.00713 1.97566 A19 2.10411 0.00856 0.00000 -0.01356 -0.01413 2.08998 A20 2.15868 0.06218 0.00000 0.04660 0.04615 2.20483 A21 1.94455 -0.07078 0.00000 -0.00869 -0.00975 1.93480 A22 1.98925 0.00272 0.00000 -0.00793 -0.00792 1.98132 A23 1.93687 0.00574 0.00000 -0.00030 -0.00029 1.93658 A24 1.81739 0.00031 0.00000 0.02026 0.02027 1.83766 A25 1.77802 -0.05991 0.00000 0.02673 0.02612 1.80414 A26 2.13513 0.03614 0.00000 -0.00580 -0.00568 2.12945 A27 1.84795 -0.00609 0.00000 0.02349 0.02223 1.87019 A28 2.07936 0.02283 0.00000 -0.01509 -0.01490 2.06445 A29 1.84818 0.01280 0.00000 0.04415 0.04329 1.89147 A30 1.74617 -0.00521 0.00000 -0.06336 -0.06306 1.68311 D1 -1.13854 -0.00414 0.00000 -0.14093 -0.14065 -1.27919 D2 1.23888 -0.00239 0.00000 -0.13924 -0.13923 1.09964 D3 -3.06770 0.00682 0.00000 -0.20710 -0.20740 3.00808 D4 2.80389 -0.01038 0.00000 -0.13839 -0.13810 2.66579 D5 -1.10188 -0.00862 0.00000 -0.13670 -0.13669 -1.23857 D6 0.87473 0.00059 0.00000 -0.20457 -0.20486 0.66987 D7 3.04504 -0.00545 0.00000 0.02440 0.02448 3.06952 D8 -0.07976 -0.00409 0.00000 -0.02947 -0.02929 -0.10905 D9 -0.05438 -0.00183 0.00000 -0.02633 -0.02634 -0.08071 D10 3.10401 -0.00047 0.00000 -0.08020 -0.08011 3.02390 D11 0.00931 0.00114 0.00000 0.03201 0.03208 0.04140 D12 -3.10665 0.00377 0.00000 0.02565 0.02555 -3.08110 D13 3.10840 -0.00250 0.00000 0.08317 0.08330 -3.09149 D14 -0.00756 0.00012 0.00000 0.07682 0.07677 0.06920 D15 0.02228 0.00149 0.00000 0.02383 0.02375 0.04603 D16 2.85213 -0.01177 0.00000 -0.00688 -0.00694 2.84519 D17 -3.10246 0.00286 0.00000 -0.03025 -0.03021 -3.13267 D18 -0.27261 -0.01040 0.00000 -0.06096 -0.06090 -0.33351 D19 -3.07648 0.00344 0.00000 -0.00523 -0.00553 -3.08201 D20 0.03961 0.00083 0.00000 0.00110 0.00097 0.04059 D21 0.11855 0.00382 0.00000 -0.02794 -0.02814 0.09041 D22 -3.04854 0.00121 0.00000 -0.02160 -0.02163 -3.07017 D23 -0.17615 -0.00752 0.00000 0.02424 0.02404 -0.15212 D24 -2.87372 0.01004 0.00000 -0.04095 -0.04141 -2.91513 D25 3.01911 -0.00714 0.00000 0.00140 0.00132 3.02043 D26 0.32155 0.01041 0.00000 -0.06379 -0.06414 0.25742 D27 0.10674 0.00530 0.00000 -0.02222 -0.02194 0.08480 D28 2.85424 0.01873 0.00000 0.04909 0.04785 2.90210 D29 -2.76274 0.00720 0.00000 0.01120 0.01206 -2.75067 D30 -0.01524 0.02063 0.00000 0.08251 0.08186 0.06662 D31 -0.04672 -0.00314 0.00000 -0.13051 -0.13067 -0.17739 D32 1.99823 0.00304 0.00000 -0.11006 -0.11022 1.88802 D33 2.79952 -0.00912 0.00000 -0.15816 -0.15800 2.64152 D34 -1.43871 -0.00294 0.00000 -0.13770 -0.13755 -1.57626 D35 2.14086 0.03040 0.00000 0.14790 0.14778 2.28864 D36 -0.26739 0.01961 0.00000 0.14204 0.14235 -0.12504 D37 -2.21334 0.00507 0.00000 0.19838 0.19934 -2.01400 D38 -0.59210 0.03217 0.00000 0.09056 0.08968 -0.50242 D39 -3.00034 0.02138 0.00000 0.08470 0.08424 -2.91610 D40 1.33689 0.00684 0.00000 0.14104 0.14123 1.47812 Item Value Threshold Converged? Maximum Force 0.070776 0.000450 NO RMS Force 0.016483 0.000300 NO Maximum Displacement 0.631035 0.001800 NO RMS Displacement 0.137988 0.001200 NO Predicted change in Energy=-1.536580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.605847 -0.032061 0.429015 2 8 0 1.403239 -0.068595 1.857350 3 8 0 2.958244 -0.005889 -0.078570 4 6 0 -3.088162 -0.657356 0.254975 5 6 0 -1.915167 -1.382890 -0.017530 6 6 0 -1.860944 1.431355 0.092300 7 6 0 -3.056460 0.731313 0.333477 8 1 0 -4.026971 -1.191769 0.396713 9 1 0 -1.933196 -2.471481 -0.011150 10 1 0 -1.828867 2.512768 0.209414 11 1 0 -3.956767 1.283290 0.600512 12 6 0 -0.748394 -0.701462 -0.337269 13 6 0 -0.736856 0.735469 -0.330801 14 6 0 0.624593 -1.303515 -0.291753 15 6 0 0.661558 1.255883 -0.372573 16 1 0 0.654579 -2.291939 0.188806 17 1 0 1.023486 -1.464293 -1.319504 18 1 0 0.827348 2.318272 -0.156724 19 1 0 0.994290 1.291932 -1.445663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443096 0.000000 3 O 1.444751 2.483901 0.000000 4 C 4.738671 4.804886 6.090541 0.000000 5 C 3.797589 4.031670 5.064582 1.405907 0.000000 6 C 3.778042 4.002517 5.031843 2.428012 2.816910 7 C 4.725354 4.780267 6.073707 1.391248 2.428088 8 H 5.751052 5.734297 7.101087 1.089518 2.160519 9 H 4.320802 4.516298 5.478126 2.166983 1.088758 10 H 4.280378 4.452599 5.416918 3.411391 3.903217 11 H 5.718586 5.668941 7.066860 2.154061 3.414472 12 C 2.564711 3.137897 3.780200 2.413962 1.388501 13 C 2.579666 3.164574 3.777167 2.794949 2.444177 14 C 1.760386 2.598068 2.678657 3.808016 2.555755 15 C 1.786904 2.697572 2.636906 4.256137 3.705225 16 H 2.463667 2.878852 3.256437 4.084648 2.733595 17 H 2.334041 3.490643 2.722158 4.476135 3.215190 18 H 2.544252 3.175734 3.154133 4.935087 4.608619 19 H 2.375158 3.595577 2.722204 4.833044 4.202283 6 7 8 9 10 6 C 0.000000 7 C 1.406230 0.000000 8 H 3.415424 2.155026 0.000000 9 H 3.904875 3.411506 2.487551 0.000000 10 H 1.088209 2.167016 4.311652 4.990217 0.000000 11 H 2.161637 1.089284 2.484428 4.308976 2.488480 12 C 2.443605 2.798198 3.395320 2.154779 3.434758 13 C 1.388109 2.412850 3.881802 3.437722 2.154789 14 C 3.715496 4.252245 4.703565 2.825804 4.564499 15 C 2.570976 3.820647 5.344634 4.555943 2.849682 16 H 4.494451 4.788819 4.813576 2.601691 5.408617 17 H 4.324107 4.919247 5.341047 3.386471 5.127428 18 H 2.841751 4.224062 6.015904 5.530237 2.688376 19 H 3.246095 4.459620 5.897134 4.979084 3.492841 11 12 13 14 15 11 H 0.000000 12 C 3.887458 0.000000 13 C 3.396363 1.436992 0.000000 14 C 5.336343 1.499878 2.452045 0.000000 15 C 4.719807 2.412554 1.492695 2.560941 0.000000 16 H 5.849468 2.185110 3.372133 1.099462 3.591968 17 H 6.003215 2.164776 2.985848 1.114109 2.902934 18 H 4.953014 3.410917 2.232107 3.629970 1.096698 19 H 5.357226 2.870385 2.132940 2.864355 1.124069 16 17 18 19 16 H 0.000000 17 H 1.759571 0.000000 18 H 4.626368 3.962111 0.000000 19 H 3.953609 2.759265 1.656082 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 16 0 1.710648 0.006552 -0.178048 2 8 0 1.570904 0.046840 -1.613797 3 8 0 3.039241 -0.036314 0.387910 4 6 0 -2.978681 0.687956 -0.207677 5 6 0 -1.810087 1.399112 0.116701 6 6 0 -1.784753 -1.415479 0.005257 7 6 0 -2.960180 -0.700920 -0.286737 8 1 0 -3.903974 1.233725 -0.389387 9 1 0 -1.814816 2.487846 0.111121 10 1 0 -1.760525 -2.497090 -0.111916 11 1 0 -3.854529 -1.241808 -0.593525 12 6 0 -0.666574 0.703438 0.485958 13 6 0 -0.671930 -0.733521 0.477916 14 6 0 0.714187 1.289018 0.501148 15 6 0 0.717021 -1.270714 0.579791 16 1 0 0.776883 2.277456 0.023785 17 1 0 1.069823 1.444044 1.545527 18 1 0 0.879353 -2.334815 0.369826 19 1 0 1.002237 -1.311748 1.666298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4514724 0.7238501 0.6528482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8869699672 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.018581 0.007011 0.005537 Ang= -2.36 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) = -0.799057746476E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 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 16 -0.003975983 0.011747219 0.017583082 2 8 0.003868978 0.003620070 0.001228665 3 8 0.000263777 -0.002240047 -0.003925191 4 6 -0.001429262 -0.000238908 -0.003288408 5 6 -0.001127187 -0.002221777 -0.010691285 6 6 -0.001125052 0.002939166 -0.011269523 7 6 -0.000537683 0.000281089 -0.000900780 8 1 0.000579632 -0.000241395 0.002673744 9 1 -0.000035136 0.000035838 0.001461490 10 1 -0.000045541 0.000197982 0.000124791 11 1 0.000189954 0.000222559 0.000467758 12 6 0.001323817 0.004613283 0.017256820 13 6 0.008232200 -0.008643959 0.023235300 14 6 -0.001891645 -0.005894635 -0.022590242 15 6 0.002561836 0.004296478 -0.025142771 16 1 -0.000270021 -0.000078429 0.002720427 17 1 -0.003503384 -0.007460081 -0.001658125 18 1 -0.002922321 -0.002142707 0.012745647 19 1 -0.000156979 0.001208252 -0.000031400 ------------------------------------------------------------------- Cartesian Forces: Max 0.025142771 RMS 0.007561270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034131502 RMS 0.008023296 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06738 0.00747 0.01129 0.01461 0.01613 Eigenvalues --- 0.02202 0.02566 0.02981 0.03014 0.03213 Eigenvalues --- 0.03738 0.05141 0.05698 0.07285 0.07808 Eigenvalues --- 0.08954 0.09716 0.10495 0.10881 0.10961 Eigenvalues --- 0.11022 0.12775 0.13908 0.13999 0.15410 Eigenvalues --- 0.15490 0.16089 0.16397 0.19943 0.23053 Eigenvalues --- 0.25237 0.25839 0.25969 0.26281 0.26424 Eigenvalues --- 0.26642 0.27522 0.28149 0.28331 0.35468 Eigenvalues --- 0.39396 0.45254 0.47429 0.51183 0.51831 Eigenvalues --- 0.53090 0.53970 0.63852 0.67780 0.74833 Eigenvalues --- 6.41202 Eigenvectors required to have negative eigenvalues: D36 D32 D37 D31 D29 1 0.40825 -0.31490 0.28390 -0.27533 -0.25516 D35 D2 D5 D18 D16 1 0.25358 -0.23799 -0.21974 0.20939 0.18709 RFO step: Lambda0=9.221662928D-03 Lambda=-4.22913838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06867928 RMS(Int)= 0.00178602 Iteration 2 RMS(Cart)= 0.00260685 RMS(Int)= 0.00024818 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00024818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72706 0.00058 0.00000 -0.00406 -0.00406 2.72300 R2 2.73018 0.00159 0.00000 -0.00121 -0.00121 2.72897 R3 3.37676 -0.00270 0.00000 -0.00016 -0.00016 3.37660 R4 2.65678 -0.00087 0.00000 -0.00043 -0.00047 2.65631 R5 2.62908 -0.00293 0.00000 -0.00060 -0.00074 2.62834 R6 2.05889 -0.00003 0.00000 -0.00059 -0.00059 2.05830 R7 2.05746 -0.00003 0.00000 0.00041 0.00041 2.05786 R8 2.62389 0.00230 0.00000 0.00179 0.00189 2.62577 R9 2.65739 -0.00173 0.00000 -0.00038 -0.00048 2.65691 R10 2.05642 0.00021 0.00000 0.00232 0.00232 2.05874 R11 2.62315 0.00090 0.00000 0.00193 0.00198 2.62513 R12 2.05845 0.00007 0.00000 -0.00011 -0.00011 2.05833 R13 2.71552 0.01444 0.00000 0.00253 0.00266 2.71818 R14 2.83436 -0.00045 0.00000 -0.00296 -0.00296 2.83140 R15 2.82078 0.00534 0.00000 -0.00864 -0.00864 2.81214 R16 2.07768 0.00125 0.00000 -0.00176 -0.00176 2.07593 R17 2.10536 0.00135 0.00000 -0.00595 -0.00595 2.09941 R18 2.07246 -0.00001 0.00000 0.00055 0.00055 2.07301 R19 2.12418 0.00002 0.00000 -0.00218 -0.00218 2.12200 A1 2.07102 0.00036 0.00000 0.00660 0.00655 2.07757 A2 1.96932 -0.00048 0.00000 0.00608 0.00605 1.97537 A3 1.90076 -0.00127 0.00000 0.00033 0.00029 1.90105 A4 2.10253 0.00021 0.00000 -0.00630 -0.00645 2.09608 A5 2.08404 -0.00020 0.00000 0.00268 0.00274 2.08679 A6 2.09658 -0.00003 0.00000 0.00368 0.00374 2.10032 A7 2.09558 -0.00321 0.00000 -0.00477 -0.00485 2.09073 A8 2.08572 0.00520 0.00000 0.00409 0.00417 2.08989 A9 2.10128 -0.00202 0.00000 0.00114 0.00106 2.10234 A10 2.09591 -0.00263 0.00000 -0.00565 -0.00568 2.09023 A11 2.08422 0.00503 0.00000 0.01161 0.01159 2.09581 A12 2.10264 -0.00235 0.00000 -0.00638 -0.00642 2.09622 A13 2.10202 -0.00043 0.00000 -0.00270 -0.00290 2.09912 A14 2.09531 0.00053 0.00000 0.00375 0.00385 2.09916 A15 2.08570 -0.00008 0.00000 -0.00106 -0.00096 2.08474 A16 2.09031 -0.00589 0.00000 0.00465 0.00421 2.09451 A17 2.17152 -0.01375 0.00000 -0.02097 -0.02155 2.14997 A18 1.97566 0.02229 0.00000 -0.00151 -0.00229 1.97338 A19 2.08998 -0.00309 0.00000 -0.01772 -0.01831 2.07167 A20 2.20483 -0.02909 0.00000 -0.00036 -0.00158 2.20325 A21 1.93480 0.03413 0.00000 -0.00633 -0.00738 1.92742 A22 1.98132 -0.00214 0.00000 -0.00176 -0.00176 1.97956 A23 1.93658 -0.00242 0.00000 0.01905 0.01905 1.95562 A24 1.83766 -0.00134 0.00000 -0.00926 -0.00926 1.82839 A25 1.80414 0.01573 0.00000 -0.01999 -0.01998 1.78415 A26 2.12945 -0.01817 0.00000 0.01042 0.01048 2.13993 A27 1.87019 0.00786 0.00000 -0.01481 -0.01471 1.85547 A28 2.06445 -0.00519 0.00000 0.00964 0.00962 2.07407 A29 1.89147 -0.00407 0.00000 0.01534 0.01514 1.90661 A30 1.68311 0.00481 0.00000 0.00088 0.00081 1.68392 D1 -1.27919 -0.00007 0.00000 0.05539 0.05549 -1.22370 D2 1.09964 -0.00807 0.00000 0.05764 0.05766 1.15731 D3 3.00808 -0.00569 0.00000 0.05306 0.05297 3.06105 D4 2.66579 0.00100 0.00000 0.04050 0.04057 2.70636 D5 -1.23857 -0.00699 0.00000 0.04275 0.04275 -1.19582 D6 0.66987 -0.00461 0.00000 0.03817 0.03806 0.70793 D7 3.06952 0.00472 0.00000 -0.02839 -0.02841 3.04111 D8 -0.10905 0.00402 0.00000 -0.01405 -0.01409 -0.12314 D9 -0.08071 0.00277 0.00000 -0.02121 -0.02117 -0.10189 D10 3.02390 0.00207 0.00000 -0.00686 -0.00685 3.01705 D11 0.04140 -0.00148 0.00000 0.01537 0.01542 0.05682 D12 -3.08110 -0.00252 0.00000 0.01598 0.01609 -3.06500 D13 -3.09149 0.00048 0.00000 0.00814 0.00813 -3.08336 D14 0.06920 -0.00056 0.00000 0.00875 0.00880 0.07800 D15 0.04603 -0.00120 0.00000 -0.02011 -0.02024 0.02579 D16 2.84519 0.01270 0.00000 -0.08498 -0.08488 2.76031 D17 -3.13267 -0.00193 0.00000 -0.00584 -0.00595 -3.13862 D18 -0.33351 0.01198 0.00000 -0.07072 -0.07059 -0.40410 D19 -3.08201 -0.00214 0.00000 0.00390 0.00404 -3.07797 D20 0.04059 -0.00109 0.00000 0.00334 0.00342 0.04401 D21 0.09041 -0.00391 0.00000 0.01932 0.01946 0.10987 D22 -3.07017 -0.00287 0.00000 0.01876 0.01885 -3.05133 D23 -0.15212 0.00707 0.00000 -0.05233 -0.05210 -0.20421 D24 -2.91513 -0.00694 0.00000 0.03248 0.03246 -2.88266 D25 3.02043 0.00529 0.00000 -0.03687 -0.03664 2.98380 D26 0.25742 -0.00872 0.00000 0.04794 0.04793 0.30534 D27 0.08480 -0.00475 0.00000 0.05298 0.05254 0.13735 D28 2.90210 -0.00447 0.00000 -0.01797 -0.01787 2.88423 D29 -2.75067 -0.01108 0.00000 0.11484 0.11486 -2.63582 D30 0.06662 -0.01080 0.00000 0.04388 0.04444 0.11106 D31 -0.17739 -0.00711 0.00000 0.06773 0.06744 -0.10995 D32 1.88802 -0.01196 0.00000 0.06805 0.06777 1.95579 D33 2.64152 0.00162 0.00000 0.00798 0.00826 2.64978 D34 -1.57626 -0.00323 0.00000 0.00831 0.00859 -1.56767 D35 2.28864 -0.01301 0.00000 -0.14692 -0.14694 2.14170 D36 -0.12504 0.00208 0.00000 -0.15019 -0.15021 -0.27524 D37 -2.01400 0.00154 0.00000 -0.16674 -0.16691 -2.18091 D38 -0.50242 -0.02049 0.00000 -0.06613 -0.06602 -0.56844 D39 -2.91610 -0.00540 0.00000 -0.06941 -0.06928 -2.98538 D40 1.47812 -0.00594 0.00000 -0.08596 -0.08598 1.39214 Item Value Threshold Converged? Maximum Force 0.034132 0.000450 NO RMS Force 0.008023 0.000300 NO Maximum Displacement 0.279651 0.001800 NO RMS Displacement 0.068993 0.001200 NO Predicted change in Energy= 2.970486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.549510 -0.009073 0.464835 2 8 0 1.255254 -0.014942 1.875407 3 8 0 2.928644 -0.005570 0.036547 4 6 0 -3.074703 -0.663367 0.264150 5 6 0 -1.909504 -1.379071 -0.061351 6 6 0 -1.839624 1.419294 0.123259 7 6 0 -3.030878 0.721223 0.388550 8 1 0 -4.010145 -1.200120 0.416518 9 1 0 -1.926768 -2.467901 -0.065460 10 1 0 -1.797577 2.496496 0.280539 11 1 0 -3.913955 1.271870 0.710063 12 6 0 -0.750928 -0.691773 -0.401986 13 6 0 -0.737844 0.746515 -0.389781 14 6 0 0.618186 -1.292151 -0.301909 15 6 0 0.660473 1.253737 -0.433858 16 1 0 0.626322 -2.284882 0.168403 17 1 0 1.079115 -1.448318 -1.300602 18 1 0 0.839705 2.325145 -0.281048 19 1 0 1.036116 1.211921 -1.491251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440949 0.000000 3 O 1.444110 2.486309 0.000000 4 C 4.674582 4.665311 6.043565 0.000000 5 C 3.757465 3.953172 5.030285 1.405658 0.000000 6 C 3.693661 3.834752 4.977362 2.425437 2.805318 7 C 4.638869 4.596043 6.013987 1.390857 2.423041 8 H 5.686008 5.590834 7.051108 1.089207 2.161730 9 H 4.290869 4.461976 5.445044 2.163964 1.088974 10 H 4.185073 4.262711 5.353226 3.408233 3.892228 11 H 5.616975 5.452947 6.993328 2.155997 3.411803 12 C 2.551367 3.109563 3.768612 2.417535 1.389499 13 C 2.556027 3.111806 3.767031 2.806475 2.449238 14 C 1.761122 2.603425 2.666095 3.788564 2.540598 15 C 1.786820 2.701114 2.636614 4.256059 3.698002 16 H 2.473753 2.908959 3.242427 4.041790 2.702534 17 H 2.325826 3.488929 2.700046 4.507638 3.236105 18 H 2.551223 3.209203 3.145912 4.954900 4.618185 19 H 2.362345 3.589931 2.719948 4.847367 4.175468 6 7 8 9 10 6 C 0.000000 7 C 1.405976 0.000000 8 H 3.414453 2.156688 0.000000 9 H 3.892749 3.405245 2.485967 0.000000 10 H 1.089436 2.164323 4.310327 4.978117 0.000000 11 H 2.160769 1.089223 2.491216 4.305373 2.482591 12 C 2.432641 2.796368 3.398655 2.156497 3.424379 13 C 1.389158 2.421662 3.891973 3.442556 2.152858 14 C 3.684227 4.224461 4.684661 2.813376 4.530894 15 C 2.566762 3.819162 5.344082 4.547540 2.845491 16 H 4.450151 4.739224 4.768134 2.570303 5.361850 17 H 4.332391 4.944915 5.376864 3.405944 5.131951 18 H 2.857067 4.242917 6.036152 5.538334 2.701851 19 H 3.304470 4.507203 5.909507 4.934841 3.580389 11 12 13 14 15 11 H 0.000000 12 C 3.885523 0.000000 13 C 3.401960 1.438399 0.000000 14 C 5.304582 1.498313 2.450040 0.000000 15 C 4.715323 2.403763 1.488122 2.549655 0.000000 16 H 5.792927 2.181779 3.370739 1.098533 3.589666 17 H 6.030998 2.174610 2.991358 1.110959 2.868381 18 H 4.968800 3.412702 2.234404 3.624133 1.096992 19 H 5.417802 2.829148 2.139339 2.803494 1.122915 16 17 18 19 16 H 0.000000 17 H 1.750095 0.000000 18 H 4.636797 3.916099 0.000000 19 H 3.892302 2.667409 1.656031 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 16 0 1.676494 0.001180 -0.202710 2 8 0 1.447607 -0.028193 -1.625061 3 8 0 3.034395 0.005311 0.288761 4 6 0 -2.949701 0.671369 -0.232430 5 6 0 -1.798214 1.392362 0.128290 6 6 0 -1.729835 -1.409957 0.018081 7 6 0 -2.905105 -0.716041 -0.319544 8 1 0 -3.875211 1.206288 -0.441387 9 1 0 -1.811782 2.480981 0.104002 10 1 0 -1.684407 -2.490914 -0.109739 11 1 0 -3.774369 -1.272600 -0.667436 12 6 0 -0.659023 0.711213 0.539373 13 6 0 -0.650498 -0.726946 0.564239 14 6 0 0.715372 1.305589 0.487445 15 6 0 0.742489 -1.236204 0.685683 16 1 0 0.748709 2.285992 -0.006996 17 1 0 1.130319 1.486055 1.502079 18 1 0 0.924771 -2.311581 0.568514 19 1 0 1.069129 -1.168354 1.757895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4216451 0.7405653 0.6710225 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 344.9123404750 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.014171 -0.005193 -0.002761 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740264844571E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001391169 0.010020808 0.015520651 2 8 0.003739915 0.003957251 0.002898198 3 8 0.001557534 -0.001484874 -0.002987273 4 6 -0.001308752 0.000255275 -0.003827226 5 6 -0.001960033 -0.002534156 -0.010851377 6 6 -0.002114213 0.006796314 -0.014308864 7 6 -0.000341164 0.000237998 -0.001263200 8 1 0.000667683 -0.000299308 0.002790849 9 1 0.000291438 0.000058691 0.001165104 10 1 -0.000017586 0.000059500 0.000125659 11 1 0.000220737 -0.000010489 0.000658711 12 6 -0.001095060 0.002742459 0.018907211 13 6 0.004693540 -0.011111167 0.026405887 14 6 -0.000253778 -0.006678926 -0.022952633 15 6 0.005336037 0.005380797 -0.023829177 16 1 -0.000016203 -0.000180736 0.003470223 17 1 -0.003497935 -0.007623691 -0.003610371 18 1 -0.003526702 -0.001668415 0.012840214 19 1 -0.000984288 0.002082669 -0.001152586 ------------------------------------------------------------------- Cartesian Forces: Max 0.026405887 RMS 0.007830032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036361015 RMS 0.008862329 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04171 0.00435 0.01118 0.01465 0.01849 Eigenvalues --- 0.02214 0.02528 0.02938 0.03015 0.03215 Eigenvalues --- 0.03891 0.05233 0.05749 0.07344 0.07822 Eigenvalues --- 0.08951 0.09693 0.10487 0.10881 0.10964 Eigenvalues --- 0.11020 0.12700 0.13834 0.13913 0.15321 Eigenvalues --- 0.15681 0.16136 0.16458 0.19934 0.23049 Eigenvalues --- 0.25238 0.25839 0.25967 0.26283 0.26421 Eigenvalues --- 0.26635 0.27513 0.28147 0.28315 0.35377 Eigenvalues --- 0.39341 0.45093 0.47473 0.51163 0.51755 Eigenvalues --- 0.53011 0.53931 0.66860 0.68120 0.75338 Eigenvalues --- 6.39000 Eigenvectors required to have negative eigenvalues: D34 D33 D32 D31 D5 1 0.32014 0.29824 0.29383 0.27193 0.25797 D2 D30 D28 D29 D6 1 0.24868 -0.20940 -0.19708 -0.17751 0.17738 RFO step: Lambda0=4.733872465D-03 Lambda=-1.60418214D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12293587 RMS(Int)= 0.01136621 Iteration 2 RMS(Cart)= 0.01680817 RMS(Int)= 0.00069780 Iteration 3 RMS(Cart)= 0.00021649 RMS(Int)= 0.00068630 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00068630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72300 0.00206 0.00000 0.00285 0.00285 2.72585 R2 2.72897 0.00237 0.00000 -0.00004 -0.00004 2.72893 R3 3.37660 0.00088 0.00000 0.00168 0.00168 3.37828 R4 2.65631 -0.00077 0.00000 -0.00149 -0.00140 2.65491 R5 2.62834 -0.00281 0.00000 0.00301 0.00274 2.63107 R6 2.05830 -0.00004 0.00000 0.00053 0.00053 2.05884 R7 2.05786 -0.00007 0.00000 -0.00072 -0.00072 2.05715 R8 2.62577 0.00218 0.00000 -0.00138 -0.00102 2.62476 R9 2.65691 -0.00185 0.00000 -0.00106 -0.00143 2.65548 R10 2.05874 0.00008 0.00000 -0.00171 -0.00171 2.05703 R11 2.62513 0.00093 0.00000 0.00186 0.00178 2.62691 R12 2.05833 0.00001 0.00000 0.00048 0.00048 2.05882 R13 2.71818 0.01715 0.00000 -0.01285 -0.01257 2.70561 R14 2.83140 0.00082 0.00000 -0.00308 -0.00308 2.82832 R15 2.81214 0.01058 0.00000 0.00375 0.00375 2.81590 R16 2.07593 0.00165 0.00000 0.00105 0.00105 2.07698 R17 2.09941 0.00287 0.00000 0.00193 0.00193 2.10134 R18 2.07301 -0.00042 0.00000 -0.00142 -0.00142 2.07160 R19 2.12200 0.00068 0.00000 0.00318 0.00318 2.12518 A1 2.07757 -0.00015 0.00000 -0.00466 -0.00472 2.07284 A2 1.97537 -0.00095 0.00000 -0.00740 -0.00744 1.96793 A3 1.90105 -0.00139 0.00000 -0.00136 -0.00140 1.89965 A4 2.09608 0.00108 0.00000 0.00551 0.00455 2.10063 A5 2.08679 -0.00059 0.00000 -0.00213 -0.00187 2.08492 A6 2.10032 -0.00049 0.00000 -0.00334 -0.00308 2.09724 A7 2.09073 -0.00276 0.00000 0.00487 0.00492 2.09565 A8 2.08989 0.00517 0.00000 -0.00700 -0.00721 2.08268 A9 2.10234 -0.00242 0.00000 0.00246 0.00250 2.10484 A10 2.09023 -0.00221 0.00000 0.00321 0.00368 2.09390 A11 2.09581 0.00409 0.00000 -0.00587 -0.00701 2.08880 A12 2.09622 -0.00182 0.00000 0.00355 0.00401 2.10022 A13 2.09912 -0.00008 0.00000 0.00547 0.00419 2.10331 A14 2.09916 0.00017 0.00000 -0.00438 -0.00374 2.09542 A15 2.08474 -0.00006 0.00000 -0.00116 -0.00052 2.08422 A16 2.09451 -0.00713 0.00000 0.01008 0.00701 2.10152 A17 2.14997 -0.01178 0.00000 0.02841 0.02561 2.17558 A18 1.97338 0.02252 0.00000 0.00938 0.00624 1.97962 A19 2.07167 -0.00162 0.00000 0.01288 0.01114 2.08280 A20 2.20325 -0.03175 0.00000 0.00106 -0.00032 2.20293 A21 1.92742 0.03636 0.00000 0.02221 0.02116 1.94859 A22 1.97956 -0.00130 0.00000 0.00870 0.00871 1.98827 A23 1.95562 -0.00379 0.00000 -0.01874 -0.01873 1.93689 A24 1.82839 -0.00088 0.00000 -0.00258 -0.00257 1.82582 A25 1.78415 0.02212 0.00000 0.01377 0.01374 1.79789 A26 2.13993 -0.02075 0.00000 -0.03033 -0.03028 2.10964 A27 1.85547 0.00738 0.00000 0.01370 0.01395 1.86942 A28 2.07407 -0.00826 0.00000 -0.00104 -0.00114 2.07293 A29 1.90661 -0.00545 0.00000 -0.03889 -0.03888 1.86773 A30 1.68392 0.00532 0.00000 0.04090 0.04114 1.72506 D1 -1.22370 -0.00025 0.00000 -0.05422 -0.05423 -1.27793 D2 1.15731 -0.00791 0.00000 -0.06984 -0.06969 1.08761 D3 3.06105 -0.00627 0.00000 -0.02208 -0.02217 3.03888 D4 2.70636 0.00213 0.00000 -0.03960 -0.03964 2.66672 D5 -1.19582 -0.00553 0.00000 -0.05521 -0.05510 -1.25092 D6 0.70793 -0.00388 0.00000 -0.00746 -0.00758 0.70035 D7 3.04111 0.00542 0.00000 0.03999 0.04012 3.08123 D8 -0.12314 0.00469 0.00000 0.05636 0.05644 -0.06671 D9 -0.10189 0.00313 0.00000 0.07213 0.07222 -0.02967 D10 3.01705 0.00240 0.00000 0.08850 0.08854 3.10558 D11 0.05682 -0.00132 0.00000 -0.07915 -0.07915 -0.02233 D12 -3.06500 -0.00295 0.00000 -0.07516 -0.07516 -3.14016 D13 -3.08336 0.00100 0.00000 -0.11154 -0.11148 3.08835 D14 0.07800 -0.00064 0.00000 -0.10755 -0.10749 -0.02948 D15 0.02579 -0.00183 0.00000 0.04759 0.04743 0.07322 D16 2.76031 0.01398 0.00000 0.19235 0.19288 2.95319 D17 -3.13862 -0.00257 0.00000 0.06410 0.06387 -3.07475 D18 -0.40410 0.01325 0.00000 0.20886 0.20932 -0.19478 D19 -3.07797 -0.00328 0.00000 0.01744 0.01753 -3.06045 D20 0.04401 -0.00166 0.00000 0.01345 0.01353 0.05754 D21 0.10987 -0.00481 0.00000 -0.00466 -0.00467 0.10520 D22 -3.05133 -0.00319 0.00000 -0.00865 -0.00867 -3.06000 D23 -0.20421 0.00786 0.00000 0.10662 0.10665 -0.09756 D24 -2.88266 -0.01001 0.00000 0.00268 0.00302 -2.87964 D25 2.98380 0.00634 0.00000 0.08445 0.08438 3.06818 D26 0.30534 -0.01153 0.00000 -0.01948 -0.01925 0.28610 D27 0.13735 -0.00492 0.00000 -0.12786 -0.12850 0.00884 D28 2.88423 -0.00535 0.00000 -0.04428 -0.04412 2.84011 D29 -2.63582 -0.01240 0.00000 -0.26311 -0.26292 -2.89873 D30 0.11106 -0.01284 0.00000 -0.17953 -0.17853 -0.06747 D31 -0.10995 -0.00784 0.00000 -0.02075 -0.02111 -0.13106 D32 1.95579 -0.01257 0.00000 -0.03137 -0.03174 1.92405 D33 2.64978 0.00139 0.00000 0.11481 0.11519 2.76496 D34 -1.56767 -0.00334 0.00000 0.10420 0.10456 -1.46311 D35 2.14170 -0.01205 0.00000 0.24008 0.24010 2.38179 D36 -0.27524 0.00280 0.00000 0.27128 0.27125 -0.00399 D37 -2.18091 0.00450 0.00000 0.24723 0.24714 -1.93378 D38 -0.56844 -0.02188 0.00000 0.14483 0.14491 -0.42353 D39 -2.98538 -0.00703 0.00000 0.17603 0.17607 -2.80931 D40 1.39214 -0.00533 0.00000 0.15197 0.15195 1.54409 Item Value Threshold Converged? Maximum Force 0.036361 0.000450 NO RMS Force 0.008862 0.000300 NO Maximum Displacement 0.486820 0.001800 NO RMS Displacement 0.134473 0.001200 NO Predicted change in Energy=-9.364985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.603167 -0.058660 0.434594 2 8 0 1.371795 -0.167421 1.854213 3 8 0 2.963970 -0.001457 -0.045342 4 6 0 -3.075793 -0.653799 0.302847 5 6 0 -1.897809 -1.378876 0.057078 6 6 0 -1.872368 1.436611 0.016965 7 6 0 -3.065172 0.738072 0.269759 8 1 0 -3.992741 -1.188561 0.548253 9 1 0 -1.898219 -2.464357 0.139363 10 1 0 -1.857671 2.523856 0.067797 11 1 0 -3.981201 1.295517 0.462400 12 6 0 -0.740843 -0.697174 -0.297782 13 6 0 -0.722690 0.734192 -0.325413 14 6 0 0.622752 -1.310836 -0.361718 15 6 0 0.669092 1.266468 -0.318692 16 1 0 0.667461 -2.338644 0.025074 17 1 0 0.974056 -1.391455 -1.413664 18 1 0 0.833746 2.309280 -0.023433 19 1 0 0.999868 1.336275 -1.391273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442457 0.000000 3 O 1.444090 2.484125 0.000000 4 C 4.718497 4.735435 6.084860 0.000000 5 C 3.760628 3.922706 5.054173 1.404915 0.000000 6 C 3.806520 4.058693 5.045997 2.428945 2.815887 7 C 4.738706 4.797612 6.082495 1.392305 2.426817 8 H 5.709972 5.614846 7.082189 1.089489 2.160142 9 H 4.258431 4.348518 5.453519 2.165994 1.088595 10 H 4.333743 4.567680 5.444100 3.411240 3.902953 11 H 5.746280 5.721180 7.083456 2.155239 3.414262 12 C 2.537412 3.061855 3.778014 2.411354 1.388961 13 C 2.572127 3.154448 3.769759 2.803270 2.447909 14 C 1.778558 2.603615 2.701086 3.814785 2.556022 15 C 1.787708 2.696544 2.636061 4.254163 3.705136 16 H 2.498316 2.925072 3.277401 4.114343 2.739122 17 H 2.363933 3.512190 2.786424 4.460025 3.226585 18 H 2.531588 3.154220 3.142903 4.916380 4.590247 19 H 2.375626 3.596193 2.731071 4.841637 4.226853 6 7 8 9 10 6 C 0.000000 7 C 1.405219 0.000000 8 H 3.416105 2.156353 0.000000 9 H 3.902973 3.410914 2.486337 0.000000 10 H 1.088532 2.165149 4.309454 4.988890 0.000000 11 H 2.159976 1.089479 2.485588 4.310431 2.484735 12 C 2.435662 2.790078 3.395891 2.157208 3.428700 13 C 1.390099 2.416912 3.892750 3.439273 2.155387 14 C 3.730615 4.265861 4.705930 2.817266 4.587139 15 C 2.569170 3.817094 5.339612 4.551918 2.848672 16 H 4.550094 4.843408 4.828446 2.571299 5.479236 17 H 4.259905 4.866638 5.344095 3.437001 5.054014 18 H 2.843631 4.213812 5.988046 5.502521 2.701498 19 H 3.200459 4.431864 5.921376 5.018620 3.421222 11 12 13 14 15 11 H 0.000000 12 C 3.879254 0.000000 13 C 3.399063 1.431748 0.000000 14 C 5.354310 1.496684 2.448198 0.000000 15 C 4.715525 2.417488 1.490108 2.578080 0.000000 16 H 5.916794 2.186775 3.390824 1.099090 3.621466 17 H 5.940876 2.160579 2.929439 1.111982 2.890765 18 H 4.944438 3.404903 2.234858 3.642004 1.096241 19 H 5.314961 2.891489 2.113236 2.865203 1.124595 16 17 18 19 16 H 0.000000 17 H 1.749610 0.000000 18 H 4.651151 3.955739 0.000000 19 H 3.952412 2.727944 1.686808 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 16 0 1.709039 0.014066 -0.176610 2 8 0 1.544361 0.202118 -1.597243 3 8 0 3.045218 -0.101480 0.358807 4 6 0 -2.956683 0.716543 -0.218725 5 6 0 -1.775111 1.398653 0.116537 6 6 0 -1.814234 -1.414886 0.008414 7 6 0 -2.978574 -0.675006 -0.259036 8 1 0 -3.849498 1.285743 -0.475394 9 1 0 -1.747629 2.486623 0.091972 10 1 0 -1.821486 -2.498052 -0.099290 11 1 0 -3.897183 -1.198970 -0.520925 12 6 0 -0.650788 0.671159 0.485132 13 6 0 -0.665791 -0.759721 0.437614 14 6 0 0.721874 1.246918 0.641221 15 6 0 0.712677 -1.325026 0.463699 16 1 0 0.806855 2.292027 0.311791 17 1 0 1.027121 1.264089 1.710348 18 1 0 0.867197 -2.354821 0.121075 19 1 0 0.993141 -1.458599 1.544538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4512572 0.7270978 0.6533910 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 344.0018736402 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999096 -0.041864 0.004075 0.006117 Ang= -4.87 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) = -0.821441302422E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9976 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 16 -0.003716641 0.003549692 0.014478312 2 8 0.004003170 0.003781667 0.001863827 3 8 -0.000186534 -0.002350176 -0.004096304 4 6 -0.000576936 -0.000181467 -0.000507441 5 6 -0.001459814 -0.001328304 -0.007650518 6 6 -0.000302021 0.003049092 -0.010302566 7 6 -0.000516619 0.000377519 -0.000821995 8 1 0.000038708 0.000042121 -0.000030196 9 1 -0.000031033 0.000041594 0.000073311 10 1 0.000000000 0.000103342 0.000305782 11 1 0.000310449 0.000112720 0.001117895 12 6 0.000771047 0.000103934 0.008532329 13 6 0.000396862 -0.005040951 0.025351826 14 6 0.000592127 0.000573953 -0.015432824 15 6 0.004093263 0.001311398 -0.026491125 16 1 0.001160331 0.001244345 0.003929859 17 1 -0.002482798 -0.006038707 -0.001524879 18 1 -0.003669337 -0.002741338 0.010309192 19 1 0.001575775 0.003389566 0.000895515 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491125 RMS 0.006460998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013818965 RMS 0.004090644 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01676 0.00568 0.01123 0.01475 0.01862 Eigenvalues --- 0.02268 0.02532 0.02939 0.03016 0.03222 Eigenvalues --- 0.03924 0.05249 0.05731 0.07371 0.07827 Eigenvalues --- 0.08957 0.09696 0.10506 0.10883 0.10963 Eigenvalues --- 0.11025 0.12826 0.13905 0.14011 0.15520 Eigenvalues --- 0.15771 0.16249 0.16582 0.20053 0.23071 Eigenvalues --- 0.25238 0.25839 0.25968 0.26292 0.26427 Eigenvalues --- 0.26645 0.27535 0.28150 0.28359 0.35486 Eigenvalues --- 0.39327 0.45283 0.47469 0.51194 0.51871 Eigenvalues --- 0.53140 0.53990 0.67035 0.68018 0.75505 Eigenvalues --- 6.48261 Eigenvectors required to have negative eigenvalues: D5 D2 D32 D31 D34 1 0.33582 0.33170 0.32847 0.29382 0.28451 D33 D6 D3 D36 D28 1 0.24986 0.20287 0.19876 -0.19638 -0.18894 RFO step: Lambda0=9.804036805D-03 Lambda=-4.92371431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15330646 RMS(Int)= 0.00939224 Iteration 2 RMS(Cart)= 0.01472507 RMS(Int)= 0.00145259 Iteration 3 RMS(Cart)= 0.00009568 RMS(Int)= 0.00145129 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00145129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72585 0.00091 0.00000 0.00294 0.00294 2.72879 R2 2.72893 0.00109 0.00000 -0.00056 -0.00056 2.72838 R3 3.37828 0.00152 0.00000 -0.00570 -0.00570 3.37258 R4 2.65491 0.00062 0.00000 0.00580 0.00627 2.66118 R5 2.63107 -0.00021 0.00000 -0.00301 -0.00188 2.62920 R6 2.05884 -0.00006 0.00000 0.00010 0.00010 2.05894 R7 2.05715 -0.00004 0.00000 -0.00082 -0.00082 2.05633 R8 2.62476 0.00081 0.00000 -0.00901 -0.00964 2.61512 R9 2.65548 -0.00057 0.00000 0.00630 0.00709 2.66257 R10 2.05703 0.00012 0.00000 -0.00202 -0.00202 2.05500 R11 2.62691 -0.00041 0.00000 -0.00895 -0.00941 2.61749 R12 2.05882 -0.00001 0.00000 0.00059 0.00059 2.05941 R13 2.70561 0.00554 0.00000 0.00902 0.00772 2.71334 R14 2.82832 0.00162 0.00000 0.01811 0.01811 2.84643 R15 2.81590 0.00443 0.00000 0.00977 0.00977 2.82566 R16 2.07698 0.00027 0.00000 -0.00743 -0.00743 2.06955 R17 2.10134 0.00110 0.00000 0.00574 0.00574 2.10708 R18 2.07160 -0.00038 0.00000 -0.00837 -0.00837 2.06323 R19 2.12518 -0.00018 0.00000 0.01058 0.01058 2.13576 A1 2.07284 0.00033 0.00000 -0.01080 -0.01079 2.06205 A2 1.96793 -0.00061 0.00000 0.00732 0.00732 1.97526 A3 1.89965 -0.00104 0.00000 -0.00023 -0.00023 1.89943 A4 2.10063 0.00054 0.00000 0.00105 -0.00096 2.09966 A5 2.08492 -0.00026 0.00000 -0.00162 -0.00062 2.08429 A6 2.09724 -0.00024 0.00000 0.00037 0.00136 2.09860 A7 2.09565 -0.00080 0.00000 0.00910 0.01080 2.10645 A8 2.08268 0.00146 0.00000 -0.01147 -0.01536 2.06731 A9 2.10484 -0.00067 0.00000 0.00217 0.00384 2.10868 A10 2.09390 -0.00048 0.00000 0.00219 0.00369 2.09760 A11 2.08880 0.00077 0.00000 -0.00808 -0.01171 2.07709 A12 2.10022 -0.00026 0.00000 0.00670 0.00818 2.10840 A13 2.10331 -0.00018 0.00000 0.00702 0.00546 2.10877 A14 2.09542 0.00024 0.00000 -0.00431 -0.00352 2.09190 A15 2.08422 -0.00005 0.00000 -0.00275 -0.00198 2.08224 A16 2.10152 -0.00305 0.00000 0.00690 0.00121 2.10273 A17 2.17558 -0.00159 0.00000 0.00777 0.01031 2.18588 A18 1.97962 0.00579 0.00000 -0.01349 -0.01041 1.96921 A19 2.08280 0.00082 0.00000 0.00447 -0.00194 2.08087 A20 2.20293 -0.01177 0.00000 0.04704 0.04939 2.25232 A21 1.94859 0.01255 0.00000 -0.02901 -0.02772 1.92087 A22 1.98827 0.00012 0.00000 0.02112 0.02121 2.00948 A23 1.93689 -0.00078 0.00000 -0.03291 -0.03281 1.90408 A24 1.82582 -0.00096 0.00000 0.01736 0.01754 1.84337 A25 1.79789 0.00770 0.00000 0.03252 0.03074 1.82863 A26 2.10964 -0.01101 0.00000 0.02085 0.01873 2.12838 A27 1.86942 0.00614 0.00000 0.00281 0.00344 1.87287 A28 2.07293 -0.00292 0.00000 0.02775 0.02572 2.09866 A29 1.86773 -0.00092 0.00000 -0.04131 -0.04101 1.82673 A30 1.72506 0.00253 0.00000 -0.06140 -0.06102 1.66404 D1 -1.27793 -0.00124 0.00000 0.02442 0.02409 -1.25384 D2 1.08761 -0.00756 0.00000 0.12095 0.12134 1.20895 D3 3.03888 -0.00585 0.00000 0.05534 0.05527 3.09415 D4 2.66672 -0.00022 0.00000 0.03326 0.03294 2.69966 D5 -1.25092 -0.00654 0.00000 0.12979 0.13019 -1.12073 D6 0.70035 -0.00483 0.00000 0.06418 0.06412 0.76446 D7 3.08123 0.00277 0.00000 0.04777 0.04736 3.12859 D8 -0.06671 0.00184 0.00000 0.01245 0.01271 -0.05400 D9 -0.02967 0.00120 0.00000 0.05509 0.05475 0.02509 D10 3.10558 0.00026 0.00000 0.01977 0.02010 3.12568 D11 -0.02233 -0.00058 0.00000 -0.10312 -0.10273 -0.12506 D12 -3.14016 -0.00111 0.00000 -0.10062 -0.10091 3.04211 D13 3.08835 0.00101 0.00000 -0.11053 -0.11022 2.97813 D14 -0.02948 0.00048 0.00000 -0.10803 -0.10839 -0.13788 D15 0.07322 -0.00022 0.00000 0.15920 0.15793 0.23116 D16 2.95319 0.00617 0.00000 0.16301 0.16186 3.11505 D17 -3.07475 -0.00116 0.00000 0.12372 0.12326 -2.95149 D18 -0.19478 0.00523 0.00000 0.12752 0.12718 -0.06760 D19 -3.06045 -0.00124 0.00000 0.05770 0.05639 -3.00406 D20 0.05754 -0.00071 0.00000 0.05520 0.05455 0.11209 D21 0.10520 -0.00253 0.00000 0.01881 0.01809 0.12330 D22 -3.06000 -0.00200 0.00000 0.01630 0.01626 -3.04373 D23 -0.09756 0.00420 0.00000 0.15087 0.15006 0.05250 D24 -2.87964 -0.00409 0.00000 0.07708 0.07492 -2.80472 D25 3.06818 0.00291 0.00000 0.11190 0.11159 -3.10342 D26 0.28610 -0.00538 0.00000 0.03811 0.03645 0.32255 D27 0.00884 -0.00287 0.00000 -0.24175 -0.24196 -0.23312 D28 2.84011 -0.00016 0.00000 -0.16405 -0.16572 2.67439 D29 -2.89873 -0.00770 0.00000 -0.24780 -0.24817 3.13628 D30 -0.06747 -0.00499 0.00000 -0.17011 -0.17193 -0.23940 D31 -0.13106 -0.00687 0.00000 0.18747 0.18809 0.05703 D32 1.92405 -0.00857 0.00000 0.20065 0.20113 2.12518 D33 2.76496 -0.00197 0.00000 0.19351 0.19303 2.95799 D34 -1.46311 -0.00366 0.00000 0.20669 0.20607 -1.25704 D35 2.38179 -0.00769 0.00000 0.17847 0.17867 2.56046 D36 -0.00399 0.00307 0.00000 0.08839 0.08741 0.08341 D37 -1.93378 0.00209 0.00000 0.17989 0.17926 -1.75452 D38 -0.42353 -0.01382 0.00000 0.10495 0.10609 -0.31744 D39 -2.80931 -0.00306 0.00000 0.01487 0.01483 -2.79448 D40 1.54409 -0.00404 0.00000 0.10636 0.10668 1.65077 Item Value Threshold Converged? Maximum Force 0.013819 0.000450 NO RMS Force 0.004091 0.000300 NO Maximum Displacement 0.559785 0.001800 NO RMS Displacement 0.158687 0.001200 NO Predicted change in Energy= 3.614132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611056 -0.136229 0.441858 2 8 0 1.345086 -0.398593 1.836706 3 8 0 2.986888 -0.008651 0.023106 4 6 0 -3.053668 -0.639040 0.401124 5 6 0 -1.856802 -1.359514 0.223490 6 6 0 -1.908899 1.447727 -0.113450 7 6 0 -3.090278 0.731136 0.162319 8 1 0 -3.941795 -1.157151 0.761540 9 1 0 -1.817987 -2.429079 0.420019 10 1 0 -1.929023 2.533429 -0.171897 11 1 0 -4.038941 1.265252 0.211402 12 6 0 -0.746222 -0.685530 -0.253405 13 6 0 -0.725728 0.749677 -0.290608 14 6 0 0.614159 -1.295173 -0.469128 15 6 0 0.682407 1.244903 -0.202505 16 1 0 0.678767 -2.370348 -0.271151 17 1 0 0.905201 -1.168757 -1.538046 18 1 0 0.885757 2.272214 0.106267 19 1 0 1.001420 1.392757 -1.276614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444013 0.000000 3 O 1.443795 2.477238 0.000000 4 C 4.691922 4.633330 6.085114 0.000000 5 C 3.683768 3.711862 5.032526 1.408235 0.000000 6 C 3.899663 4.219055 5.109639 2.435134 2.827869 7 C 4.788842 4.873634 6.123611 1.391313 2.428173 8 H 5.654965 5.448165 7.061939 1.089544 2.162786 9 H 4.125042 4.016828 5.394704 2.175202 1.088163 10 H 4.476151 4.832290 5.537723 3.414343 3.913637 11 H 5.825782 5.864959 7.142868 2.152460 3.413396 12 C 2.518309 2.970600 3.804042 2.398933 1.383861 13 C 2.604207 3.183121 3.802236 2.797559 2.447920 14 C 1.779565 2.579725 2.743588 3.826330 2.567003 15 C 1.784690 2.701593 2.633046 4.227513 3.662245 16 H 2.523655 2.962239 3.315362 4.168987 2.774088 17 H 2.341872 3.489355 2.848941 4.440003 3.281472 18 H 2.537573 3.215371 3.102259 4.907281 4.552452 19 H 2.379623 3.608296 2.755957 4.835985 4.242021 6 7 8 9 10 6 C 0.000000 7 C 1.408974 0.000000 8 H 3.418137 2.156333 0.000000 9 H 3.914394 3.416444 2.498999 0.000000 10 H 1.087460 2.169902 4.306151 4.998917 0.000000 11 H 2.162384 1.089794 2.485985 4.315581 2.491375 12 C 2.433555 2.770265 3.385886 2.154563 3.430358 13 C 1.385118 2.407610 3.884082 3.435478 2.154943 14 C 3.743772 4.269368 4.721261 2.826952 4.605899 15 C 2.600756 3.824945 5.299291 4.487499 2.912181 16 H 4.615038 4.900286 4.887524 2.591321 5.554948 17 H 4.098124 4.739693 5.364849 3.583041 4.858535 18 H 2.922013 4.264612 5.957783 5.432387 2.840527 19 H 3.134634 4.387512 5.923806 5.043218 3.333020 11 12 13 14 15 11 H 0.000000 12 C 3.855334 0.000000 13 C 3.390459 1.435835 0.000000 14 C 5.354460 1.506266 2.451240 0.000000 15 C 4.739500 2.402112 1.495277 2.554942 0.000000 16 H 5.975551 2.206699 3.421628 1.095158 3.615904 17 H 5.781826 2.147326 2.810057 1.115021 2.767501 18 H 5.027692 3.397200 2.252224 3.623685 1.091815 19 H 5.256966 2.901807 2.090168 2.833192 1.130195 16 17 18 19 16 H 0.000000 17 H 1.760714 0.000000 18 H 4.662475 3.813715 0.000000 19 H 3.908455 2.576618 1.642919 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 16 0 1.718465 0.034423 -0.160910 2 8 0 1.535097 0.529608 -1.504912 3 8 0 3.063994 -0.234857 0.288068 4 6 0 -2.912566 0.784539 -0.231707 5 6 0 -1.692375 1.399521 0.108963 6 6 0 -1.897550 -1.418221 -0.013832 7 6 0 -3.027553 -0.601954 -0.218793 8 1 0 -3.755475 1.402211 -0.540077 9 1 0 -1.591901 2.482857 0.089328 10 1 0 -1.973311 -2.496564 -0.132185 11 1 0 -3.997458 -1.067559 -0.392421 12 6 0 -0.640907 0.597245 0.516200 13 6 0 -0.692088 -0.824501 0.322188 14 6 0 0.735125 1.087779 0.883281 15 6 0 0.692939 -1.377422 0.213404 16 1 0 0.861674 2.175433 0.864185 17 1 0 0.966284 0.776998 1.928869 18 1 0 0.861170 -2.352346 -0.248419 19 1 0 0.950702 -1.711725 1.261803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4735120 0.7271474 0.6494063 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 344.0360270674 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998109 -0.060965 -0.000240 0.007816 Ang= -7.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.729371344477E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007274165 0.001044995 0.022603720 2 8 0.005102949 0.004808169 0.002373790 3 8 -0.001281026 -0.003067970 -0.007037100 4 6 -0.000080181 0.000155855 0.001388099 5 6 -0.004756865 -0.001543103 -0.010990711 6 6 0.001578076 0.002310261 -0.004308489 7 6 -0.001557578 0.000560353 -0.000976971 8 1 -0.000255496 -0.000120082 -0.001623757 9 1 -0.000668510 0.000013725 -0.000209690 10 1 -0.000172496 0.000167513 0.000542318 11 1 0.000597825 0.000660629 0.002100418 12 6 0.009203210 -0.002896776 0.008829264 13 6 0.003401910 -0.008026313 0.022143600 14 6 -0.001941500 0.008282280 -0.015418249 15 6 0.001614298 0.005467241 -0.038101996 16 1 0.001442348 0.001312298 0.005290915 17 1 -0.003067901 -0.009451044 -0.002601491 18 1 -0.005504923 -0.001579632 0.014818415 19 1 0.003620024 0.001901601 0.001177916 ------------------------------------------------------------------- Cartesian Forces: Max 0.038101996 RMS 0.008171873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017572788 RMS 0.004734669 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00326 0.01007 0.01144 0.01477 0.01944 Eigenvalues --- 0.02269 0.02562 0.02944 0.03014 0.03220 Eigenvalues --- 0.03873 0.05236 0.05720 0.07410 0.07804 Eigenvalues --- 0.08956 0.09717 0.10437 0.10877 0.10959 Eigenvalues --- 0.11024 0.12831 0.13898 0.14090 0.15528 Eigenvalues --- 0.15707 0.16252 0.16586 0.19996 0.23048 Eigenvalues --- 0.25234 0.25839 0.25971 0.26286 0.26426 Eigenvalues --- 0.26646 0.27528 0.28147 0.28356 0.35419 Eigenvalues --- 0.39348 0.45284 0.47470 0.51177 0.51809 Eigenvalues --- 0.53019 0.53967 0.67373 0.68075 0.75354 Eigenvalues --- 6.51389 Eigenvectors required to have negative eigenvalues: D36 D2 D5 D37 D39 1 0.41640 -0.34055 -0.33152 0.29612 0.29263 D3 D6 D35 D29 D40 1 -0.23902 -0.23000 0.22819 -0.17576 0.17235 RFO step: Lambda0=1.260659335D-02 Lambda=-1.51930104D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16825332 RMS(Int)= 0.03154141 Iteration 2 RMS(Cart)= 0.05434060 RMS(Int)= 0.00203703 Iteration 3 RMS(Cart)= 0.00153598 RMS(Int)= 0.00168625 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00168625 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72879 0.00048 0.00000 -0.00165 -0.00165 2.72713 R2 2.72838 0.00055 0.00000 -0.00119 -0.00119 2.72719 R3 3.37258 0.00253 0.00000 0.00182 0.00182 3.37440 R4 2.66118 0.00135 0.00000 -0.00203 -0.00125 2.65992 R5 2.62920 -0.00007 0.00000 -0.00349 -0.00199 2.62721 R6 2.05894 -0.00027 0.00000 -0.00019 -0.00019 2.05875 R7 2.05633 -0.00008 0.00000 0.00120 0.00120 2.05753 R8 2.61512 0.00253 0.00000 0.00651 0.00583 2.62095 R9 2.66257 -0.00077 0.00000 -0.00197 -0.00122 2.66136 R10 2.05500 0.00014 0.00000 0.00155 0.00155 2.05655 R11 2.61749 0.00006 0.00000 0.00158 0.00077 2.61826 R12 2.05941 -0.00010 0.00000 -0.00071 -0.00071 2.05871 R13 2.71334 0.00398 0.00000 0.01487 0.01338 2.72672 R14 2.84643 -0.00146 0.00000 -0.00655 -0.00655 2.83988 R15 2.82566 -0.00091 0.00000 -0.00345 -0.00345 2.82221 R16 2.06955 -0.00025 0.00000 0.00378 0.00378 2.07333 R17 2.10708 0.00062 0.00000 -0.00439 -0.00439 2.10269 R18 2.06323 0.00168 0.00000 -0.00769 -0.00769 2.05554 R19 2.13576 0.00015 0.00000 0.01113 0.01113 2.14689 A1 2.06205 0.00137 0.00000 0.00207 0.00195 2.06400 A2 1.97526 -0.00032 0.00000 0.01335 0.01327 1.98853 A3 1.89943 -0.00201 0.00000 0.00304 0.00296 1.90239 A4 2.09966 0.00078 0.00000 0.00307 0.00082 2.10048 A5 2.08429 -0.00033 0.00000 -0.00189 -0.00078 2.08351 A6 2.09860 -0.00039 0.00000 -0.00111 0.00003 2.09863 A7 2.10645 -0.00145 0.00000 -0.01275 -0.01060 2.09585 A8 2.06731 0.00157 0.00000 0.02229 0.01781 2.08512 A9 2.10868 -0.00014 0.00000 -0.00879 -0.00664 2.10204 A10 2.09760 -0.00069 0.00000 -0.00476 -0.00243 2.09517 A11 2.07709 0.00086 0.00000 0.01372 0.00881 2.08590 A12 2.10840 -0.00018 0.00000 -0.00867 -0.00633 2.10208 A13 2.10877 -0.00072 0.00000 -0.00178 -0.00404 2.10473 A14 2.09190 0.00079 0.00000 0.00178 0.00293 2.09482 A15 2.08224 -0.00007 0.00000 -0.00008 0.00105 2.08329 A16 2.10273 -0.00397 0.00000 -0.00148 -0.00834 2.09439 A17 2.18588 0.00219 0.00000 -0.01735 -0.01449 2.17139 A18 1.96921 0.00296 0.00000 0.01089 0.01409 1.98330 A19 2.08087 0.00168 0.00000 0.01262 0.00414 2.08500 A20 2.25232 -0.01409 0.00000 -0.01886 -0.01654 2.23578 A21 1.92087 0.01333 0.00000 -0.01600 -0.01431 1.90655 A22 2.00948 -0.00100 0.00000 -0.01753 -0.01748 1.99199 A23 1.90408 0.00132 0.00000 0.02173 0.02178 1.92586 A24 1.84337 -0.00250 0.00000 0.00059 0.00068 1.84405 A25 1.82863 0.00107 0.00000 -0.03561 -0.03689 1.79174 A26 2.12838 -0.00988 0.00000 0.04742 0.04702 2.17540 A27 1.87287 0.00874 0.00000 -0.03645 -0.03705 1.83582 A28 2.09866 -0.00015 0.00000 0.03713 0.03644 2.13510 A29 1.82673 0.00123 0.00000 -0.01722 -0.01836 1.80836 A30 1.66404 0.00303 0.00000 -0.01548 -0.01446 1.64958 D1 -1.25384 -0.00117 0.00000 0.11455 0.11491 -1.13893 D2 1.20895 -0.01180 0.00000 0.18638 0.18687 1.39582 D3 3.09415 -0.00651 0.00000 0.16394 0.16318 -3.02585 D4 2.69966 -0.00096 0.00000 0.09718 0.09748 2.79714 D5 -1.12073 -0.01160 0.00000 0.16901 0.16943 -0.95130 D6 0.76446 -0.00631 0.00000 0.14657 0.14575 0.91022 D7 3.12859 0.00201 0.00000 -0.05683 -0.05663 3.07196 D8 -0.05400 0.00151 0.00000 -0.03643 -0.03565 -0.08965 D9 0.02509 0.00040 0.00000 -0.05885 -0.05886 -0.03377 D10 3.12568 -0.00010 0.00000 -0.03844 -0.03788 3.08780 D11 -0.12506 0.00022 0.00000 0.11297 0.11336 -0.01170 D12 3.04211 -0.00026 0.00000 0.11665 0.11634 -3.12473 D13 2.97813 0.00184 0.00000 0.11498 0.11559 3.09372 D14 -0.13788 0.00136 0.00000 0.11866 0.11857 -0.01931 D15 0.23116 -0.00175 0.00000 -0.15409 -0.15468 0.07647 D16 3.11505 0.00457 0.00000 -0.19213 -0.19264 2.92241 D17 -2.95149 -0.00228 0.00000 -0.13375 -0.13372 -3.08521 D18 -0.06760 0.00404 0.00000 -0.17179 -0.17167 -0.23927 D19 -3.00406 -0.00135 0.00000 -0.01900 -0.02009 -3.02415 D20 0.11209 -0.00087 0.00000 -0.02263 -0.02302 0.08907 D21 0.12330 -0.00255 0.00000 0.00412 0.00337 0.12667 D22 -3.04373 -0.00206 0.00000 0.00049 0.00044 -3.04330 D23 0.05250 0.00303 0.00000 -0.18944 -0.19053 -0.13803 D24 -2.80472 -0.00371 0.00000 -0.08114 -0.08208 -2.88679 D25 -3.10342 0.00182 0.00000 -0.16614 -0.16694 3.01283 D26 0.32255 -0.00492 0.00000 -0.05784 -0.05849 0.26406 D27 -0.23312 -0.00061 0.00000 0.27164 0.27066 0.03754 D28 2.67439 0.00100 0.00000 0.18103 0.18001 2.85440 D29 3.13628 -0.00623 0.00000 0.30901 0.30835 -2.83856 D30 -0.23940 -0.00462 0.00000 0.21840 0.21770 -0.02170 D31 0.05703 -0.00875 0.00000 -0.12327 -0.12240 -0.06537 D32 2.12518 -0.01165 0.00000 -0.11820 -0.11740 2.00778 D33 2.95799 -0.00375 0.00000 -0.16002 -0.16082 2.79718 D34 -1.25704 -0.00665 0.00000 -0.15495 -0.15582 -1.41286 D35 2.56046 -0.01241 0.00000 -0.30048 -0.30104 2.25942 D36 0.08341 0.00268 0.00000 -0.37645 -0.37689 -0.29348 D37 -1.75452 -0.00182 0.00000 -0.36169 -0.36151 -2.11603 D38 -0.31744 -0.01757 0.00000 -0.20393 -0.20395 -0.52138 D39 -2.79448 -0.00248 0.00000 -0.27990 -0.27980 -3.07428 D40 1.65077 -0.00699 0.00000 -0.26514 -0.26442 1.38635 Item Value Threshold Converged? Maximum Force 0.017573 0.000450 NO RMS Force 0.004735 0.000300 NO Maximum Displacement 0.785451 0.001800 NO RMS Displacement 0.203514 0.001200 NO Predicted change in Energy= 1.070355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.557106 -0.043780 0.494811 2 8 0 1.196210 -0.176079 1.885816 3 8 0 2.957821 0.038111 0.157136 4 6 0 -3.064845 -0.657017 0.308152 5 6 0 -1.883174 -1.371803 0.036136 6 6 0 -1.869711 1.446191 0.068890 7 6 0 -3.058560 0.733197 0.317219 8 1 0 -3.977318 -1.203162 0.544809 9 1 0 -1.877459 -2.459054 0.093845 10 1 0 -1.848727 2.528013 0.185381 11 1 0 -3.972558 1.280983 0.543879 12 6 0 -0.736723 -0.681474 -0.328164 13 6 0 -0.734671 0.761429 -0.334173 14 6 0 0.638055 -1.286133 -0.380896 15 6 0 0.675845 1.251377 -0.362223 16 1 0 0.683223 -2.328038 -0.040081 17 1 0 1.016528 -1.295781 -1.427203 18 1 0 0.925577 2.308749 -0.309376 19 1 0 0.974779 1.143302 -1.452933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443137 0.000000 3 O 1.443168 2.477395 0.000000 4 C 4.666191 4.569127 6.064529 0.000000 5 C 3.716121 3.785985 5.043583 1.407572 0.000000 6 C 3.760917 3.915719 5.029467 2.430858 2.818216 7 C 4.683973 4.624970 6.058516 1.390257 2.427254 8 H 5.654778 5.442297 7.056005 1.089444 2.161626 9 H 4.217886 4.227361 5.442404 2.168675 1.088797 10 H 4.278967 4.413075 5.413253 3.411514 3.902823 11 H 5.686351 5.535339 7.051556 2.152986 3.414762 12 C 2.519046 2.982174 3.795125 2.413638 1.386946 13 C 2.566674 3.087973 3.794610 2.802549 2.450892 14 C 1.776220 2.584907 2.724777 3.818645 2.556923 15 C 1.785654 2.713317 2.636127 4.252544 3.686237 16 H 2.503520 2.933115 3.288061 4.118445 2.739815 17 H 2.356665 3.501730 2.838664 4.480746 3.248910 18 H 2.565139 3.326632 3.082766 5.010047 4.642728 19 H 2.354140 3.596810 2.783204 4.760371 4.087906 6 7 8 9 10 6 C 0.000000 7 C 1.408329 0.000000 8 H 3.418710 2.155319 0.000000 9 H 3.905332 3.411064 2.487979 0.000000 10 H 1.088278 2.168512 4.310656 4.987990 0.000000 11 H 2.162145 1.089420 2.484149 4.310434 2.488828 12 C 2.443005 2.794412 3.396424 2.153871 3.435271 13 C 1.385523 2.413622 3.891913 3.443933 2.152179 14 C 3.735879 4.269663 4.708024 2.815836 4.588296 15 C 2.589144 3.830918 5.338482 4.527102 2.881515 16 H 4.557866 4.847655 4.829915 2.567527 5.481134 17 H 4.252891 4.875049 5.369908 3.470152 5.042966 18 H 2.949699 4.329934 6.091102 5.545407 2.826591 19 H 3.240187 4.423737 5.832678 4.848170 3.545939 11 12 13 14 15 11 H 0.000000 12 C 3.883596 0.000000 13 C 3.394823 1.442917 0.000000 14 C 5.357522 1.502800 2.465577 0.000000 15 C 4.735984 2.394248 1.493449 2.537860 0.000000 16 H 5.919656 2.193265 3.411996 1.097160 3.593889 17 H 5.951122 2.158506 2.914365 1.112696 2.781773 18 H 5.077014 3.421261 2.269633 3.607071 1.087747 19 H 5.336886 2.743019 2.078381 2.676715 1.136086 16 17 18 19 16 H 0.000000 17 H 1.760896 0.000000 18 H 4.650918 3.774976 0.000000 19 H 3.759170 2.439576 1.633527 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 16 0 1.685547 0.015138 -0.196000 2 8 0 1.401961 0.217868 -1.596402 3 8 0 3.064508 -0.110621 0.210673 4 6 0 -2.927990 0.713574 -0.224279 5 6 0 -1.749878 1.390963 0.142402 6 6 0 -1.785394 -1.422316 -0.020515 7 6 0 -2.946246 -0.674628 -0.297597 8 1 0 -3.816532 1.288443 -0.482942 9 1 0 -1.721523 2.479369 0.135661 10 1 0 -1.777683 -2.497928 -0.185888 11 1 0 -3.856530 -1.192755 -0.597203 12 6 0 -0.637147 0.661508 0.533994 13 6 0 -0.661384 -0.779918 0.473044 14 6 0 0.743504 1.234926 0.686967 15 6 0 0.736571 -1.299355 0.552407 16 1 0 0.825566 2.290104 0.397783 17 1 0 1.065619 1.189273 1.751039 18 1 0 0.969703 -2.358114 0.463683 19 1 0 0.978671 -1.247096 1.661167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4370718 0.7389198 0.6668971 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 344.7774337121 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998135 0.060054 -0.005302 -0.009538 Ang= 7.00 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) = -0.703900655987E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002996917 0.005933967 0.020338089 2 8 0.004309793 0.005055991 0.002341062 3 8 0.000113142 -0.003099231 -0.005994094 4 6 -0.000157325 0.000171193 -0.000622702 5 6 -0.001096770 -0.001529469 -0.009546770 6 6 -0.000178609 0.003556145 -0.010282356 7 6 -0.000522910 0.000206214 -0.000505144 8 1 0.000125019 0.000024499 0.000105150 9 1 -0.000267287 0.000093749 0.000738978 10 1 -0.000339341 0.000337593 -0.000710900 11 1 0.000398344 0.000278865 0.001112136 12 6 -0.001678256 0.001983485 0.010514668 13 6 0.006456303 -0.010996344 0.027736990 14 6 -0.002254884 0.002357868 -0.018668967 15 6 0.001205099 -0.004154458 -0.037277925 16 1 0.000983781 0.000991562 0.003824293 17 1 -0.002261028 -0.008290422 -0.001495774 18 1 -0.005115793 0.002236219 0.017525699 19 1 0.003277641 0.004842575 0.000867567 ------------------------------------------------------------------- Cartesian Forces: Max 0.037277925 RMS 0.008432047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023772657 RMS 0.005972198 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02055 0.00707 0.00951 0.01249 0.01496 Eigenvalues --- 0.02277 0.02577 0.02943 0.03012 0.03218 Eigenvalues --- 0.03855 0.05181 0.05743 0.07410 0.07781 Eigenvalues --- 0.08956 0.09734 0.10567 0.10885 0.10962 Eigenvalues --- 0.11026 0.12775 0.13888 0.14161 0.15489 Eigenvalues --- 0.15863 0.16250 0.16934 0.20008 0.23045 Eigenvalues --- 0.25234 0.25840 0.25982 0.26299 0.26427 Eigenvalues --- 0.26648 0.27531 0.28148 0.28340 0.35350 Eigenvalues --- 0.39348 0.45275 0.47511 0.51191 0.51820 Eigenvalues --- 0.53111 0.53962 0.67621 0.71058 0.76531 Eigenvalues --- 6.46915 Eigenvectors required to have negative eigenvalues: D2 D5 D39 D26 A30 1 -0.41738 -0.38734 0.35508 0.26223 0.24841 D29 D27 D15 D16 D20 1 0.20259 0.20059 -0.17279 -0.17152 -0.16324 RFO step: Lambda0=1.652923277D-03 Lambda=-1.46838353D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10351698 RMS(Int)= 0.01008689 Iteration 2 RMS(Cart)= 0.01643636 RMS(Int)= 0.00184274 Iteration 3 RMS(Cart)= 0.00021353 RMS(Int)= 0.00183934 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00183934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72713 0.00072 0.00000 -0.00066 -0.00066 2.72647 R2 2.72719 0.00134 0.00000 0.00143 0.00143 2.72863 R3 3.37440 0.00299 0.00000 -0.02367 -0.02367 3.35072 R4 2.65992 -0.00021 0.00000 0.00352 0.00266 2.66258 R5 2.62721 -0.00161 0.00000 0.00346 0.00279 2.63000 R6 2.05875 -0.00009 0.00000 -0.00129 -0.00129 2.05746 R7 2.05753 -0.00006 0.00000 -0.00115 -0.00115 2.05638 R8 2.62095 0.00067 0.00000 0.00002 -0.00029 2.62066 R9 2.66136 -0.00144 0.00000 -0.00289 -0.00272 2.65864 R10 2.05655 0.00025 0.00000 0.00131 0.00131 2.05786 R11 2.61826 -0.00007 0.00000 -0.00171 -0.00077 2.61749 R12 2.05871 0.00004 0.00000 -0.00023 -0.00023 2.05848 R13 2.72672 0.00575 0.00000 -0.01475 -0.01403 2.71269 R14 2.83988 -0.00067 0.00000 -0.00764 -0.00764 2.83224 R15 2.82221 0.00434 0.00000 -0.01794 -0.01794 2.80427 R16 2.07333 0.00029 0.00000 0.00669 0.00669 2.08002 R17 2.10269 0.00071 0.00000 -0.01286 -0.01286 2.08983 R18 2.05554 0.00185 0.00000 0.01054 0.01054 2.06609 R19 2.14689 -0.00043 0.00000 0.00256 0.00256 2.14945 A1 2.06400 0.00145 0.00000 0.01569 0.01570 2.07970 A2 1.98853 -0.00117 0.00000 -0.00120 -0.00119 1.98734 A3 1.90239 -0.00193 0.00000 -0.01029 -0.01029 1.89210 A4 2.10048 0.00037 0.00000 0.00366 0.00264 2.10313 A5 2.08351 -0.00022 0.00000 -0.00099 -0.00092 2.08259 A6 2.09863 -0.00009 0.00000 -0.00126 -0.00119 2.09743 A7 2.09585 -0.00166 0.00000 -0.00562 -0.00600 2.08985 A8 2.08512 0.00226 0.00000 -0.00369 -0.00471 2.08041 A9 2.10204 -0.00061 0.00000 0.00822 0.00784 2.10988 A10 2.09517 -0.00137 0.00000 0.00101 -0.00139 2.09378 A11 2.08590 0.00245 0.00000 -0.00497 -0.00401 2.08190 A12 2.10208 -0.00107 0.00000 0.00469 0.00252 2.10460 A13 2.10473 -0.00055 0.00000 -0.00247 -0.00223 2.10249 A14 2.09482 0.00067 0.00000 0.00567 0.00545 2.10027 A15 2.08329 -0.00009 0.00000 -0.00269 -0.00290 2.08038 A16 2.09439 -0.00302 0.00000 -0.00639 -0.00536 2.08904 A17 2.17139 -0.00421 0.00000 0.01818 0.01745 2.18885 A18 1.98330 0.00874 0.00000 0.00007 -0.00119 1.98211 A19 2.08500 -0.00084 0.00000 0.01801 0.01229 2.09729 A20 2.23578 -0.02116 0.00000 -0.00153 -0.01175 2.22403 A21 1.90655 0.02377 0.00000 0.05840 0.04909 1.95564 A22 1.99199 -0.00069 0.00000 -0.02045 -0.02039 1.97161 A23 1.92586 0.00107 0.00000 0.02546 0.02553 1.95139 A24 1.84405 -0.00241 0.00000 -0.00081 -0.00068 1.84337 A25 1.79174 0.01254 0.00000 0.00400 0.00355 1.79529 A26 2.17540 -0.01462 0.00000 0.00220 0.00186 2.17725 A27 1.83582 0.00813 0.00000 0.03410 0.03387 1.86969 A28 2.13510 -0.00576 0.00000 0.01908 0.01890 2.15400 A29 1.80836 0.00077 0.00000 0.02046 0.02023 1.82860 A30 1.64958 0.00331 0.00000 -0.08209 -0.08183 1.56776 D1 -1.13893 0.00043 0.00000 -0.05235 -0.05220 -1.19112 D2 1.39582 -0.01125 0.00000 -0.00795 -0.00796 1.38786 D3 -3.02585 -0.00755 0.00000 -0.08710 -0.08725 -3.11310 D4 2.79714 0.00128 0.00000 -0.06379 -0.06363 2.73351 D5 -0.95130 -0.01040 0.00000 -0.01939 -0.01939 -0.97069 D6 0.91022 -0.00670 0.00000 -0.09853 -0.09868 0.81154 D7 3.07196 0.00319 0.00000 0.03888 0.03873 3.11069 D8 -0.08965 0.00263 0.00000 -0.02387 -0.02434 -0.11399 D9 -0.03377 0.00117 0.00000 -0.00639 -0.00627 -0.04004 D10 3.08780 0.00061 0.00000 -0.06914 -0.06934 3.01846 D11 -0.01170 -0.00076 0.00000 -0.00434 -0.00452 -0.01622 D12 -3.12473 -0.00178 0.00000 -0.02493 -0.02429 3.13416 D13 3.09372 0.00128 0.00000 0.04133 0.04087 3.13460 D14 -0.01931 0.00026 0.00000 0.02074 0.02110 0.00179 D15 0.07647 -0.00058 0.00000 0.08451 0.08507 0.16154 D16 2.92241 0.00726 0.00000 0.13457 0.13569 3.05810 D17 -3.08521 -0.00116 0.00000 0.02137 0.02109 -3.06412 D18 -0.23927 0.00668 0.00000 0.07144 0.07171 -0.16756 D19 -3.02415 -0.00239 0.00000 0.05883 0.06043 -2.96373 D20 0.08907 -0.00136 0.00000 0.07942 0.08011 0.16919 D21 0.12667 -0.00330 0.00000 -0.03143 -0.03020 0.09646 D22 -3.04330 -0.00227 0.00000 -0.01083 -0.01052 -3.05381 D23 -0.13803 0.00547 0.00000 0.09043 0.09054 -0.04749 D24 -2.88679 -0.00596 0.00000 -0.17607 -0.17258 -3.05938 D25 3.01283 0.00456 0.00000 -0.00017 -0.00064 3.01218 D26 0.26406 -0.00687 0.00000 -0.26667 -0.26377 0.00029 D27 0.03754 -0.00365 0.00000 -0.11877 -0.11976 -0.08222 D28 2.85440 -0.00274 0.00000 0.09048 0.09392 2.94832 D29 -2.83856 -0.00882 0.00000 -0.16685 -0.16785 -3.00641 D30 -0.02170 -0.00791 0.00000 0.04240 0.04584 0.02414 D31 -0.06537 -0.00766 0.00000 -0.22098 -0.22144 -0.28681 D32 2.00778 -0.01045 0.00000 -0.21750 -0.21806 1.78972 D33 2.79718 -0.00188 0.00000 -0.17495 -0.17439 2.62279 D34 -1.41286 -0.00467 0.00000 -0.17147 -0.17100 -1.58386 D35 2.25942 -0.01086 0.00000 0.22763 0.22818 2.48761 D36 -0.29348 0.00468 0.00000 0.19197 0.19229 -0.10119 D37 -2.11603 0.00236 0.00000 0.27234 0.27302 -1.84301 D38 -0.52138 -0.01796 0.00000 -0.01119 -0.01166 -0.53305 D39 -3.07428 -0.00242 0.00000 -0.04684 -0.04756 -3.12184 D40 1.38635 -0.00474 0.00000 0.03353 0.03317 1.41953 Item Value Threshold Converged? Maximum Force 0.023773 0.000450 NO RMS Force 0.005972 0.000300 NO Maximum Displacement 0.471524 0.001800 NO RMS Displacement 0.114457 0.001200 NO Predicted change in Energy=-1.004156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650481 -0.014028 0.446661 2 8 0 1.445730 -0.164205 1.866929 3 8 0 2.997369 0.093910 -0.062422 4 6 0 -3.095207 -0.654381 0.252260 5 6 0 -1.902973 -1.383209 0.071692 6 6 0 -1.869062 1.436720 0.092421 7 6 0 -3.079178 0.737263 0.252783 8 1 0 -4.033497 -1.190901 0.383253 9 1 0 -1.925231 -2.470739 0.102264 10 1 0 -1.836484 2.512458 0.258530 11 1 0 -4.003508 1.298082 0.385698 12 6 0 -0.735402 -0.703567 -0.241446 13 6 0 -0.709410 0.730431 -0.181281 14 6 0 0.623925 -1.322936 -0.363431 15 6 0 0.669796 1.267586 -0.287982 16 1 0 0.682936 -2.322599 0.093438 17 1 0 0.919270 -1.460674 -1.420213 18 1 0 0.905431 2.334374 -0.245513 19 1 0 0.896415 1.265448 -1.402614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442788 0.000000 3 O 1.443927 2.489297 0.000000 4 C 4.792640 4.844331 6.146417 0.000000 5 C 3.826525 3.990321 5.119885 1.408977 0.000000 6 C 3.823263 4.086525 5.050670 2.429338 2.820209 7 C 4.792880 4.888037 6.118634 1.391736 2.431594 8 H 5.804882 5.768651 7.161176 1.088761 2.161755 9 H 4.351982 4.449440 5.553065 2.165757 1.088188 10 H 4.310156 4.530386 5.414658 3.407828 3.900711 11 H 5.804562 5.833226 7.117803 2.157528 3.420551 12 C 2.577089 3.081151 3.821203 2.411400 1.386792 13 C 2.552961 3.104861 3.762910 2.792435 2.440505 14 C 1.850217 2.644339 2.780520 3.828575 2.564797 15 C 1.773127 2.701063 2.616484 4.261581 3.711499 16 H 2.527926 2.895823 3.349687 4.133104 2.751337 17 H 2.472382 3.572575 2.928962 4.423043 3.193250 18 H 2.559140 3.316207 3.070734 5.018520 4.669922 19 H 2.371813 3.610480 2.753657 4.728361 4.126201 6 7 8 9 10 6 C 0.000000 7 C 1.406889 0.000000 8 H 3.416688 2.155357 0.000000 9 H 3.907875 3.412554 2.482283 0.000000 10 H 1.088974 2.166942 4.307817 4.986436 0.000000 11 H 2.158956 1.089298 2.489165 4.313188 2.487343 12 C 2.444889 2.795271 3.391929 2.157945 3.435866 13 C 1.385117 2.409203 3.880693 3.436002 2.153915 14 C 3.746797 4.282186 4.718745 2.834170 4.598989 15 C 2.572763 3.824719 5.349363 4.567443 2.851284 16 H 4.543696 4.851974 4.858959 2.612385 5.454586 17 H 4.296248 4.859777 5.277800 3.380733 5.118411 18 H 2.935608 4.321594 6.100486 5.587728 2.793541 19 H 3.148385 4.338740 5.790251 4.917869 3.432662 11 12 13 14 15 11 H 0.000000 12 C 3.883353 0.000000 13 C 3.390395 1.435495 0.000000 14 C 5.370668 1.498756 2.455052 0.000000 15 C 4.721710 2.421196 1.483957 2.592027 0.000000 16 H 5.929377 2.178324 3.366763 1.100699 3.610413 17 H 5.925015 2.168096 2.998082 1.105888 2.964387 18 H 5.056680 3.452743 2.276943 3.670023 1.093327 19 H 5.216165 2.808586 2.087240 2.802479 1.137438 16 17 18 19 16 H 0.000000 17 H 1.757814 0.000000 18 H 4.674590 3.972720 0.000000 19 H 3.893306 2.726275 1.575299 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 16 0 1.740435 0.004758 -0.166023 2 8 0 1.605529 0.190890 -1.590380 3 8 0 3.060419 -0.125874 0.404503 4 6 0 -3.004816 0.676803 -0.184626 5 6 0 -1.817960 1.391821 0.070989 6 6 0 -1.801520 -1.426955 -0.017395 7 6 0 -2.997877 -0.714502 -0.218585 8 1 0 -3.932155 1.223563 -0.347408 9 1 0 -1.831605 2.479912 0.066124 10 1 0 -1.767987 -2.498570 -0.208136 11 1 0 -3.918352 -1.264787 -0.409589 12 6 0 -0.671349 0.695802 0.423170 13 6 0 -0.651854 -0.736475 0.329094 14 6 0 0.684517 1.301527 0.625641 15 6 0 0.717045 -1.286682 0.488831 16 1 0 0.772065 2.311485 0.196854 17 1 0 0.929353 1.411328 1.698482 18 1 0 0.947478 -2.353913 0.431544 19 1 0 0.889556 -1.313309 1.612796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4657600 0.7143758 0.6409817 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0154533483 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.010736 0.009016 -0.002780 Ang= 1.64 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) = -0.764536949199E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9978 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 16 -0.014323895 -0.012000399 0.002343810 2 8 0.004335016 0.003266293 -0.001232610 3 8 -0.001931855 -0.004271454 -0.003313378 4 6 0.000378317 0.000643070 -0.001548490 5 6 -0.003819299 -0.000492119 -0.012317684 6 6 0.001387384 0.002204651 0.001969314 7 6 -0.000988979 -0.000952469 -0.000819634 8 1 0.000165475 -0.000087920 0.001794941 9 1 0.000596354 -0.000035624 0.001336783 10 1 -0.000664363 0.000384497 -0.003816899 11 1 0.000085534 -0.000284973 0.001337119 12 6 0.006281326 0.001888004 0.012925368 13 6 -0.002538610 -0.002828930 0.009421742 14 6 0.007598435 0.013766335 0.002178420 15 6 0.004827417 -0.002443800 -0.034964371 16 1 0.001855967 0.002383571 0.001486341 17 1 -0.000289044 -0.001722090 0.002053555 18 1 -0.005298948 0.001358232 0.021019026 19 1 0.002343767 -0.000774875 0.000146647 ------------------------------------------------------------------- Cartesian Forces: Max 0.034964371 RMS 0.007178545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046138467 RMS 0.009597834 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02103 0.00705 0.01159 0.01226 0.01500 Eigenvalues --- 0.02370 0.02611 0.02944 0.03014 0.03227 Eigenvalues --- 0.03861 0.05194 0.05717 0.07440 0.07785 Eigenvalues --- 0.08947 0.09760 0.10625 0.10859 0.10955 Eigenvalues --- 0.11009 0.12827 0.13896 0.14399 0.15584 Eigenvalues --- 0.15795 0.16275 0.16849 0.20024 0.23025 Eigenvalues --- 0.25231 0.25840 0.25980 0.26302 0.26434 Eigenvalues --- 0.26659 0.27535 0.28148 0.28351 0.35386 Eigenvalues --- 0.39376 0.45398 0.47509 0.51213 0.51900 Eigenvalues --- 0.53184 0.53997 0.67702 0.71195 0.76472 Eigenvalues --- 6.59307 Eigenvectors required to have negative eigenvalues: D2 D5 D36 D39 D3 1 0.41439 0.38225 -0.32815 -0.32159 0.23800 D1 D32 D6 D4 A30 1 0.22308 0.22238 0.20586 0.19093 -0.17295 RFO step: Lambda0=1.290786205D-02 Lambda=-2.78903230D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10716290 RMS(Int)= 0.00665119 Iteration 2 RMS(Cart)= 0.00777856 RMS(Int)= 0.00034700 Iteration 3 RMS(Cart)= 0.00005616 RMS(Int)= 0.00034436 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72647 -0.00217 0.00000 -0.00072 -0.00072 2.72576 R2 2.72863 -0.00095 0.00000 -0.00179 -0.00179 2.72683 R3 3.35072 0.00189 0.00000 0.00349 0.00349 3.35421 R4 2.66258 0.00252 0.00000 0.00463 0.00462 2.66720 R5 2.63000 0.00453 0.00000 -0.00326 -0.00331 2.62669 R6 2.05746 0.00012 0.00000 -0.00012 -0.00012 2.05734 R7 2.05638 0.00006 0.00000 -0.00014 -0.00014 2.05624 R8 2.62066 -0.00173 0.00000 -0.00439 -0.00435 2.61631 R9 2.65864 0.00344 0.00000 0.00539 0.00535 2.66399 R10 2.05786 -0.00022 0.00000 0.00012 0.00012 2.05798 R11 2.61749 -0.00230 0.00000 -0.00523 -0.00522 2.61227 R12 2.05848 -0.00006 0.00000 -0.00005 -0.00005 2.05843 R13 2.71269 -0.02157 0.00000 0.00691 0.00696 2.71965 R14 2.83224 0.00188 0.00000 0.00622 0.00622 2.83845 R15 2.80427 -0.01357 0.00000 -0.00007 -0.00007 2.80420 R16 2.08002 -0.00145 0.00000 -0.00680 -0.00680 2.07321 R17 2.08983 -0.00183 0.00000 -0.00134 -0.00134 2.08849 R18 2.06609 0.00100 0.00000 0.00110 0.00110 2.06719 R19 2.14945 0.00032 0.00000 0.01312 0.01312 2.16257 A1 2.07970 -0.00101 0.00000 -0.00461 -0.00474 2.07496 A2 1.98734 0.00056 0.00000 0.01512 0.01503 2.00237 A3 1.89210 0.00204 0.00000 0.00619 0.00609 1.89820 A4 2.10313 0.00073 0.00000 -0.00012 -0.00024 2.10288 A5 2.08259 -0.00038 0.00000 -0.00262 -0.00261 2.07998 A6 2.09743 -0.00033 0.00000 0.00286 0.00288 2.10031 A7 2.08985 0.00344 0.00000 -0.00032 -0.00032 2.08952 A8 2.08041 -0.00554 0.00000 -0.00115 -0.00116 2.07925 A9 2.10988 0.00239 0.00000 0.00159 0.00159 2.11147 A10 2.09378 0.00481 0.00000 -0.00106 -0.00107 2.09271 A11 2.08190 -0.00924 0.00000 -0.00220 -0.00226 2.07963 A12 2.10460 0.00462 0.00000 0.00412 0.00413 2.10873 A13 2.10249 -0.00019 0.00000 0.00095 0.00082 2.10331 A14 2.10027 -0.00020 0.00000 0.00197 0.00203 2.10230 A15 2.08038 0.00039 0.00000 -0.00288 -0.00282 2.07757 A16 2.08904 0.00340 0.00000 -0.00049 -0.00070 2.08834 A17 2.18885 0.02205 0.00000 0.00358 0.00324 2.19208 A18 1.98211 -0.02572 0.00000 -0.01198 -0.01228 1.96983 A19 2.09729 0.01106 0.00000 0.00050 0.00045 2.09774 A20 2.22403 0.03498 0.00000 0.01991 0.01974 2.24377 A21 1.95564 -0.04614 0.00000 -0.02323 -0.02332 1.93232 A22 1.97161 0.00214 0.00000 0.01417 0.01412 1.98573 A23 1.95139 0.00172 0.00000 0.00568 0.00564 1.95702 A24 1.84337 -0.00081 0.00000 -0.00419 -0.00427 1.83910 A25 1.79529 -0.03249 0.00000 -0.01242 -0.01419 1.78110 A26 2.17725 0.01677 0.00000 0.03461 0.03314 2.21039 A27 1.86969 -0.00104 0.00000 -0.02231 -0.02228 1.84740 A28 2.15400 0.01224 0.00000 0.03261 0.03105 2.18505 A29 1.82860 0.00704 0.00000 -0.02049 -0.02053 1.80807 A30 1.56776 0.00265 0.00000 -0.04529 -0.04429 1.52346 D1 -1.19112 -0.00451 0.00000 0.14465 0.14456 -1.04656 D2 1.38786 -0.00898 0.00000 0.24059 0.24105 1.62891 D3 -3.11310 0.00146 0.00000 0.18036 0.18008 -2.93302 D4 2.73351 -0.00554 0.00000 0.13142 0.13127 2.86478 D5 -0.97069 -0.01001 0.00000 0.22736 0.22776 -0.74293 D6 0.81154 0.00042 0.00000 0.16713 0.16679 0.97832 D7 3.11069 -0.00392 0.00000 0.01047 0.01043 3.12112 D8 -0.11399 0.00011 0.00000 0.01210 0.01202 -0.10197 D9 -0.04004 -0.00145 0.00000 0.02545 0.02541 -0.01463 D10 3.01846 0.00258 0.00000 0.02707 0.02700 3.04546 D11 -0.01622 0.00143 0.00000 -0.03132 -0.03134 -0.04756 D12 3.13416 0.00148 0.00000 -0.03540 -0.03536 3.09879 D13 3.13460 -0.00107 0.00000 -0.04639 -0.04647 3.08813 D14 0.00179 -0.00101 0.00000 -0.05047 -0.05049 -0.04871 D15 0.16154 -0.00310 0.00000 0.01641 0.01647 0.17801 D16 3.05810 -0.00815 0.00000 -0.03152 -0.03159 3.02652 D17 -3.06412 0.00103 0.00000 0.01796 0.01798 -3.04614 D18 -0.16756 -0.00402 0.00000 -0.02997 -0.03007 -0.19764 D19 -2.96373 -0.00227 0.00000 0.00873 0.00884 -2.95489 D20 0.16919 -0.00233 0.00000 0.01279 0.01283 0.18202 D21 0.09646 0.00046 0.00000 0.02097 0.02103 0.11749 D22 -3.05381 0.00040 0.00000 0.02504 0.02502 -3.02879 D23 -0.04749 -0.00399 0.00000 0.00771 0.00768 -0.03981 D24 -3.05938 0.00047 0.00000 0.03866 0.03889 -3.02049 D25 3.01218 -0.00124 0.00000 0.01978 0.01973 3.03191 D26 0.00029 0.00322 0.00000 0.05074 0.05094 0.05123 D27 -0.08222 0.00488 0.00000 -0.02655 -0.02658 -0.10881 D28 2.94832 0.00614 0.00000 -0.05026 -0.04989 2.89844 D29 -3.00641 0.00340 0.00000 0.01407 0.01380 -2.99260 D30 0.02414 0.00466 0.00000 -0.00964 -0.00950 0.01464 D31 -0.28681 -0.00214 0.00000 0.14330 0.14321 -0.14360 D32 1.78972 -0.00049 0.00000 0.15171 0.15168 1.94139 D33 2.62279 -0.00381 0.00000 0.09919 0.09922 2.72202 D34 -1.58386 -0.00216 0.00000 0.10760 0.10769 -1.47617 D35 2.48761 0.01050 0.00000 -0.10573 -0.10567 2.38194 D36 -0.10119 0.01268 0.00000 -0.20114 -0.20148 -0.30267 D37 -1.84301 -0.00037 0.00000 -0.14198 -0.14168 -1.98469 D38 -0.53305 0.01160 0.00000 -0.07806 -0.07801 -0.61106 D39 -3.12184 0.01378 0.00000 -0.17347 -0.17383 2.98752 D40 1.41953 0.00073 0.00000 -0.11431 -0.11402 1.30551 Item Value Threshold Converged? Maximum Force 0.046138 0.000450 NO RMS Force 0.009598 0.000300 NO Maximum Displacement 0.471308 0.001800 NO RMS Displacement 0.105898 0.001200 NO Predicted change in Energy= 7.473723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.598096 -0.011153 0.520659 2 8 0 1.227871 -0.205328 1.901155 3 8 0 2.994656 0.131897 0.186983 4 6 0 -3.073821 -0.653149 0.311703 5 6 0 -1.885323 -1.378364 0.080070 6 6 0 -1.863464 1.443860 0.095777 7 6 0 -3.067200 0.736668 0.291264 8 1 0 -3.996085 -1.195786 0.512299 9 1 0 -1.900797 -2.465709 0.117891 10 1 0 -1.834816 2.521015 0.253635 11 1 0 -3.991907 1.295266 0.430561 12 6 0 -0.739234 -0.694359 -0.287935 13 6 0 -0.713347 0.742734 -0.214961 14 6 0 0.629316 -1.296049 -0.433465 15 6 0 0.677249 1.248889 -0.324833 16 1 0 0.696053 -2.333274 -0.082274 17 1 0 0.963137 -1.321303 -1.486722 18 1 0 0.958649 2.300203 -0.435242 19 1 0 0.922367 1.122973 -1.435540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442407 0.000000 3 O 1.442977 2.484680 0.000000 4 C 4.720448 4.607760 6.120316 0.000000 5 C 3.767970 3.792669 5.109454 1.411423 0.000000 6 C 3.778887 3.941518 5.032981 2.430851 2.822352 7 C 4.730417 4.682600 6.092842 1.389984 2.432035 8 H 5.718242 5.495420 7.123134 1.088698 2.162284 9 H 4.292938 4.251813 5.542364 2.167699 1.088113 10 H 4.274116 4.418973 5.388519 3.407906 3.903566 11 H 5.741340 5.626767 7.086947 2.157158 3.421817 12 C 2.565873 2.983415 3.853594 2.410718 1.384490 13 C 2.540128 3.024086 3.779414 2.792437 2.441235 14 C 1.870787 2.645447 2.831753 3.831686 2.567860 15 C 1.774971 2.715319 2.622976 4.253640 3.692314 16 H 2.563095 2.957190 3.381294 4.146080 2.757120 17 H 2.479767 3.576757 3.006684 4.469652 3.251433 18 H 2.581668 3.436410 3.038757 5.053813 4.678202 19 H 2.359993 3.604338 2.812329 4.709245 4.054243 6 7 8 9 10 6 C 0.000000 7 C 1.409721 0.000000 8 H 3.418961 2.155473 0.000000 9 H 3.909810 3.412591 2.481631 0.000000 10 H 1.089038 2.168889 4.307273 4.989008 0.000000 11 H 2.159729 1.089274 2.492396 4.314561 2.487329 12 C 2.446039 2.793338 3.391000 2.156758 3.439800 13 C 1.382356 2.407681 3.881126 3.437286 2.153964 14 C 3.741811 4.280350 4.722166 2.841403 4.595001 15 C 2.582664 3.829209 5.340157 4.543189 2.874614 16 H 4.566133 4.870949 4.864520 2.607918 5.484729 17 H 4.259120 4.862108 5.348432 3.476574 5.061699 18 H 2.996603 4.379487 6.137520 5.585365 2.885612 19 H 3.195115 4.364371 5.775975 4.823074 3.522769 11 12 13 14 15 11 H 0.000000 12 C 3.880042 0.000000 13 C 3.386879 1.439177 0.000000 14 C 5.368161 1.502045 2.450943 0.000000 15 C 4.730094 2.404994 1.483921 2.547706 0.000000 16 H 5.950316 2.188238 3.386124 1.097098 3.590415 17 H 5.922404 2.174446 2.947579 1.105181 2.835067 18 H 5.125184 3.445563 2.295605 3.611301 1.093909 19 H 5.259478 2.716728 2.076043 2.634711 1.144381 16 17 18 19 16 H 0.000000 17 H 1.751540 0.000000 18 H 4.654315 3.771066 0.000000 19 H 3.718627 2.445151 1.545246 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 16 0 1.714980 0.010416 -0.194879 2 8 0 1.425520 0.255423 -1.586541 3 8 0 3.089384 -0.153835 0.212820 4 6 0 -2.958063 0.676758 -0.230765 5 6 0 -1.781314 1.385224 0.093968 6 6 0 -1.772268 -1.434796 -0.020376 7 6 0 -2.959363 -0.712934 -0.259200 8 1 0 -3.864657 1.232416 -0.464422 9 1 0 -1.789321 2.473308 0.093845 10 1 0 -1.739831 -2.505924 -0.214375 11 1 0 -3.877250 -1.259939 -0.470826 12 6 0 -0.661556 0.680880 0.502446 13 6 0 -0.638490 -0.752914 0.380237 14 6 0 0.699289 1.267684 0.747191 15 6 0 0.741041 -1.272148 0.551442 16 1 0 0.791093 2.316104 0.437334 17 1 0 0.972245 1.253692 1.818043 18 1 0 1.010543 -2.328595 0.640466 19 1 0 0.922632 -1.186947 1.678106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4381784 0.7288957 0.6574282 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8720639763 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.009433 -0.007094 -0.000920 Ang= -1.36 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) = -0.644562689341E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9981 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 16 -0.016811382 -0.012685570 -0.000088675 2 8 0.005331967 0.003975233 -0.000550143 3 8 -0.002461205 -0.005589079 -0.005036176 4 6 0.001128210 -0.000124528 -0.001308139 5 6 -0.005514853 -0.000701372 -0.012340364 6 6 0.000183606 0.002616684 0.000277965 7 6 -0.000478554 -0.000053081 -0.001056671 8 1 0.000009046 0.000087665 0.000722823 9 1 0.000598606 0.000006077 0.001389666 10 1 -0.000547907 0.000127004 -0.003285036 11 1 0.000236998 -0.000335064 0.002180210 12 6 0.009121093 0.000762806 0.014001419 13 6 -0.002204316 -0.002604665 0.009465479 14 6 0.008647521 0.014622342 0.004440355 15 6 0.005984331 -0.004934001 -0.038842901 16 1 0.001611542 0.002616992 0.003171129 17 1 -0.000927635 -0.002523313 0.002007697 18 1 -0.006528540 0.004205795 0.024162055 19 1 0.002621471 0.000530075 0.000689307 ------------------------------------------------------------------- Cartesian Forces: Max 0.038842901 RMS 0.008062136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047776565 RMS 0.010326395 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00550 0.00845 0.01136 0.01231 0.01504 Eigenvalues --- 0.02236 0.02598 0.02925 0.03014 0.03203 Eigenvalues --- 0.03771 0.05129 0.05724 0.07413 0.07745 Eigenvalues --- 0.08948 0.09754 0.10544 0.10861 0.10955 Eigenvalues --- 0.11014 0.12795 0.13877 0.14333 0.15554 Eigenvalues --- 0.15773 0.16258 0.16805 0.19970 0.23010 Eigenvalues --- 0.25223 0.25840 0.25970 0.26295 0.26433 Eigenvalues --- 0.26656 0.27530 0.28147 0.28337 0.35289 Eigenvalues --- 0.39364 0.45347 0.47509 0.51201 0.51870 Eigenvalues --- 0.53151 0.53977 0.67640 0.71137 0.76127 Eigenvalues --- 6.57825 Eigenvectors required to have negative eigenvalues: D37 D35 D36 D29 D16 1 -0.38853 -0.33166 -0.31851 0.31650 -0.25268 D27 D40 D18 D15 D30 1 0.23181 -0.21350 -0.21209 -0.16294 0.15743 RFO step: Lambda0=9.527428834D-03 Lambda=-1.97428974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.16173967 RMS(Int)= 0.06730569 Iteration 2 RMS(Cart)= 0.09529913 RMS(Int)= 0.00736875 Iteration 3 RMS(Cart)= 0.00939619 RMS(Int)= 0.00425354 Iteration 4 RMS(Cart)= 0.00007011 RMS(Int)= 0.00425336 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00425336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72576 -0.00243 0.00000 -0.00160 -0.00160 2.72415 R2 2.72683 -0.00177 0.00000 -0.00307 -0.00307 2.72377 R3 3.35421 0.00022 0.00000 0.03321 0.03321 3.38742 R4 2.66720 0.00188 0.00000 -0.01264 -0.01327 2.65393 R5 2.62669 0.00491 0.00000 0.00290 0.00605 2.63273 R6 2.05734 0.00008 0.00000 0.00255 0.00255 2.05989 R7 2.05624 0.00003 0.00000 0.00211 0.00211 2.05835 R8 2.61631 -0.00117 0.00000 0.01410 0.01033 2.62664 R9 2.66399 0.00278 0.00000 -0.00968 -0.00594 2.65805 R10 2.05798 -0.00036 0.00000 -0.00054 -0.00054 2.05744 R11 2.61227 -0.00193 0.00000 0.01118 0.01167 2.62394 R12 2.05843 -0.00009 0.00000 -0.00022 -0.00022 2.05821 R13 2.71965 -0.02081 0.00000 0.00138 -0.00155 2.71810 R14 2.83845 0.00168 0.00000 -0.00978 -0.00978 2.82867 R15 2.80420 -0.01461 0.00000 0.02145 0.02145 2.82566 R16 2.07321 -0.00136 0.00000 0.00615 0.00615 2.07936 R17 2.08849 -0.00214 0.00000 0.00386 0.00386 2.09235 R18 2.06719 -0.00008 0.00000 -0.01641 -0.01641 2.05078 R19 2.16257 -0.00017 0.00000 -0.01888 -0.01888 2.14369 A1 2.07496 -0.00093 0.00000 -0.00084 -0.00083 2.07413 A2 2.00237 0.00148 0.00000 -0.00601 -0.00600 1.99637 A3 1.89820 0.00184 0.00000 0.01032 0.01032 1.90852 A4 2.10288 0.00095 0.00000 0.00444 -0.00204 2.10085 A5 2.07998 -0.00034 0.00000 0.00142 0.00364 2.08362 A6 2.10031 -0.00062 0.00000 -0.00621 -0.00391 2.09640 A7 2.08952 0.00349 0.00000 -0.00211 0.00226 2.09179 A8 2.07925 -0.00557 0.00000 0.02575 0.01080 2.09005 A9 2.11147 0.00240 0.00000 -0.01510 -0.01072 2.10074 A10 2.09271 0.00489 0.00000 0.00913 0.00494 2.09766 A11 2.07963 -0.00914 0.00000 0.01081 0.00029 2.07993 A12 2.10873 0.00443 0.00000 -0.00748 -0.01116 2.09757 A13 2.10331 -0.00010 0.00000 -0.00357 -0.00538 2.09793 A14 2.10230 -0.00032 0.00000 -0.00566 -0.00508 2.09723 A15 2.07757 0.00043 0.00000 0.00905 0.00959 2.08715 A16 2.08834 0.00333 0.00000 0.00028 -0.01547 2.07287 A17 2.19208 0.02079 0.00000 -0.04335 -0.03854 2.15354 A18 1.96983 -0.02484 0.00000 0.01781 0.02302 1.99284 A19 2.09774 0.01090 0.00000 0.00754 -0.01555 2.08219 A20 2.24377 0.03663 0.00000 -0.03421 -0.03893 2.20485 A21 1.93232 -0.04778 0.00000 -0.00904 -0.01653 1.91579 A22 1.98573 0.00135 0.00000 -0.01145 -0.01143 1.97430 A23 1.95702 0.00159 0.00000 0.01551 0.01553 1.97256 A24 1.83910 -0.00028 0.00000 -0.01559 -0.01555 1.82354 A25 1.78110 -0.03477 0.00000 -0.02846 -0.03475 1.74635 A26 2.21039 0.02004 0.00000 -0.01863 -0.02477 2.18563 A27 1.84740 -0.00429 0.00000 -0.07727 -0.07759 1.76982 A28 2.18505 0.01380 0.00000 -0.03703 -0.04244 2.14261 A29 1.80807 0.00592 0.00000 -0.00936 -0.01072 1.79735 A30 1.52346 0.00329 0.00000 0.22575 0.22746 1.75092 D1 -1.04656 -0.00707 0.00000 0.03773 0.03791 -1.00866 D2 1.62891 -0.00823 0.00000 -0.14368 -0.14268 1.48623 D3 -2.93302 0.00067 0.00000 0.08291 0.08173 -2.85129 D4 2.86478 -0.00900 0.00000 0.03429 0.03447 2.89925 D5 -0.74293 -0.01016 0.00000 -0.14711 -0.14612 -0.88904 D6 0.97832 -0.00126 0.00000 0.07947 0.07830 1.05662 D7 3.12112 -0.00538 0.00000 -0.07197 -0.07184 3.04929 D8 -0.10197 -0.00085 0.00000 0.04542 0.04682 -0.05515 D9 -0.01463 -0.00226 0.00000 -0.00446 -0.00462 -0.01925 D10 3.04546 0.00227 0.00000 0.11292 0.11404 -3.12369 D11 -0.04756 0.00240 0.00000 0.14511 0.14549 0.09793 D12 3.09879 0.00266 0.00000 0.18660 0.18586 -2.99854 D13 3.08813 -0.00075 0.00000 0.07684 0.07781 -3.11725 D14 -0.04871 -0.00050 0.00000 0.11834 0.11817 0.06947 D15 0.17801 -0.00354 0.00000 -0.32721 -0.32795 -0.14994 D16 3.02652 -0.01085 0.00000 -0.43386 -0.43368 2.59284 D17 -3.04614 0.00109 0.00000 -0.20764 -0.20804 3.02900 D18 -0.19764 -0.00621 0.00000 -0.31429 -0.31377 -0.51141 D19 -2.95489 -0.00214 0.00000 -0.24886 -0.25076 3.07754 D20 0.18202 -0.00239 0.00000 -0.28982 -0.29093 -0.10892 D21 0.11749 0.00090 0.00000 -0.04534 -0.04594 0.07155 D22 -3.02879 0.00065 0.00000 -0.08629 -0.08611 -3.11491 D23 -0.03981 -0.00576 0.00000 -0.23764 -0.23763 -0.27744 D24 -3.02049 0.00069 0.00000 0.06813 0.06597 -2.95452 D25 3.03191 -0.00268 0.00000 -0.03150 -0.03216 2.99975 D26 0.05123 0.00377 0.00000 0.27426 0.27144 0.32267 D27 -0.10881 0.00659 0.00000 0.42973 0.42731 0.31850 D28 2.89844 0.00761 0.00000 0.17189 0.16806 3.06650 D29 -2.99260 0.00629 0.00000 0.53307 0.53288 -2.45972 D30 0.01464 0.00730 0.00000 0.27523 0.27363 0.28828 D31 -0.14360 -0.00236 0.00000 -0.06999 -0.06784 -0.21145 D32 1.94139 -0.00059 0.00000 -0.08714 -0.08502 1.85637 D33 2.72202 -0.00571 0.00000 -0.17215 -0.17427 2.54774 D34 -1.47617 -0.00394 0.00000 -0.18931 -0.19145 -1.66762 D35 2.38194 0.01585 0.00000 -0.44333 -0.44144 1.94050 D36 -0.30267 0.01444 0.00000 -0.27206 -0.27314 -0.57581 D37 -1.98469 0.00148 0.00000 -0.53890 -0.53768 -2.52236 D38 -0.61106 0.01814 0.00000 -0.16249 -0.16195 -0.77301 D39 2.98752 0.01674 0.00000 0.00878 0.00635 2.99387 D40 1.30551 0.00377 0.00000 -0.25805 -0.25819 1.04732 Item Value Threshold Converged? Maximum Force 0.047777 0.000450 NO RMS Force 0.010326 0.000300 NO Maximum Displacement 1.054941 0.001800 NO RMS Displacement 0.252651 0.001200 NO Predicted change in Energy=-5.989292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.532794 0.120034 0.532832 2 8 0 1.062174 0.108442 1.895358 3 8 0 2.949644 0.219282 0.287497 4 6 0 -3.062513 -0.656595 0.210032 5 6 0 -1.935506 -1.360151 -0.245166 6 6 0 -1.781706 1.404676 0.251686 7 6 0 -2.971228 0.700472 0.511683 8 1 0 -3.992445 -1.195739 0.391019 9 1 0 -1.993314 -2.437326 -0.396091 10 1 0 -1.729954 2.477196 0.431700 11 1 0 -3.805842 1.212368 0.988812 12 6 0 -0.739871 -0.684027 -0.457992 13 6 0 -0.734671 0.752509 -0.385822 14 6 0 0.606055 -1.312171 -0.272174 15 6 0 0.662691 1.261580 -0.540954 16 1 0 0.562547 -2.281394 0.246946 17 1 0 1.116456 -1.533490 -1.229490 18 1 0 0.894610 2.315783 -0.653145 19 1 0 0.961481 0.877582 -1.565705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441560 0.000000 3 O 1.441355 2.481944 0.000000 4 C 4.671638 4.520913 6.076117 0.000000 5 C 3.850367 3.965437 5.161688 1.404401 0.000000 6 C 3.565846 3.531222 4.877716 2.427147 2.813322 7 C 4.541318 4.305042 5.944622 1.393183 2.427284 8 H 5.681517 5.432596 7.085591 1.090049 2.159343 9 H 4.453810 4.589954 5.653113 2.163695 1.089232 10 H 4.026408 3.943256 5.197846 3.412550 3.902003 11 H 5.468286 5.073269 6.864012 2.156863 3.411556 12 C 2.606386 3.068164 3.870948 2.416956 1.389957 13 C 2.526925 2.974434 3.783103 2.785582 2.434157 14 C 1.886290 2.631422 2.854993 3.757752 2.542157 15 C 1.792546 2.724873 2.646294 4.256821 3.702916 16 H 2.605756 2.945880 3.457348 3.972706 2.707606 17 H 2.452195 3.530377 2.955341 4.506101 3.211450 18 H 2.575875 3.375692 3.082740 5.023836 4.657090 19 H 2.303070 3.546924 2.796517 4.658269 3.891504 6 7 8 9 10 6 C 0.000000 7 C 1.406579 0.000000 8 H 3.415983 2.157096 0.000000 9 H 3.901970 3.409714 2.481453 0.000000 10 H 1.088752 2.168848 4.314043 4.990703 0.000000 11 H 2.162745 1.089160 2.488203 4.303891 2.493887 12 C 2.439619 2.799297 3.400281 2.156156 3.430036 13 C 1.388531 2.410480 3.874564 3.429189 2.152550 14 C 3.654735 4.178770 4.647536 2.835145 4.506848 15 C 2.573680 3.824690 5.345772 4.556013 2.854563 16 H 4.368370 4.631326 4.684801 2.640120 5.285250 17 H 4.384751 4.973071 5.370381 3.343970 5.191070 18 H 2.968417 4.348650 6.107731 5.567605 2.844518 19 H 3.332538 4.451192 5.715663 4.592104 3.713787 11 12 13 14 15 11 H 0.000000 12 C 3.884551 0.000000 13 C 3.396054 1.438357 0.000000 14 C 5.237196 1.496867 2.464421 0.000000 15 C 4.723388 2.399885 1.495272 2.588367 0.000000 16 H 5.642656 2.178259 3.359723 1.100351 3.630907 17 H 6.057196 2.182371 3.060105 1.107224 2.914173 18 H 5.099784 3.421764 2.273729 3.659297 1.085227 19 H 5.418949 2.561298 2.069951 2.567989 1.134391 16 17 18 19 16 H 0.000000 17 H 1.745290 0.000000 18 H 4.696218 3.898499 0.000000 19 H 3.663875 2.439329 1.704600 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 16 0 1.677555 -0.020898 -0.213086 2 8 0 1.295358 -0.232744 -1.586819 3 8 0 3.078818 -0.004604 0.124107 4 6 0 -2.960272 0.537298 -0.269510 5 6 0 -1.898944 1.360923 0.139840 6 6 0 -1.584462 -1.433807 0.066546 7 6 0 -2.786459 -0.841926 -0.361642 8 1 0 -3.900854 0.991990 -0.580583 9 1 0 -2.016622 2.443696 0.126405 10 1 0 -1.471171 -2.516526 0.050229 11 1 0 -3.563870 -1.463107 -0.804403 12 6 0 -0.689138 0.790299 0.517650 13 6 0 -0.612157 -0.639028 0.658973 14 6 0 0.635097 1.458876 0.317612 15 6 0 0.794633 -1.041737 0.966558 16 1 0 0.579739 2.338867 -0.340660 17 1 0 1.072075 1.844413 1.259078 18 1 0 1.067905 -2.054063 1.246264 19 1 0 1.008732 -0.497508 1.938577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3714105 0.7496852 0.6825503 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 344.9009011157 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994970 0.098718 -0.004287 -0.016478 Ang= 11.50 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) = -0.556147697550E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.023423100 -0.015655001 0.006093926 2 8 0.005993329 0.005605587 0.000596199 3 8 -0.002537221 -0.006592455 -0.005828264 4 6 -0.001267814 0.000690029 -0.000045581 5 6 -0.001294494 -0.004089243 -0.004303469 6 6 -0.008399849 0.006721280 -0.021839611 7 6 0.000559825 -0.000407553 0.001318105 8 1 0.000116350 0.000291523 -0.000577260 9 1 0.000363239 0.000027249 0.001646748 10 1 0.001025978 -0.000461256 0.003059072 11 1 -0.000088943 0.000267430 -0.000889859 12 6 -0.001797740 0.001868778 0.018796040 13 6 0.011637773 -0.005218953 0.025932321 14 6 0.018225494 0.018184841 -0.016497661 15 6 0.002008921 -0.020081289 -0.023181606 16 1 0.001854094 0.006359737 0.004586863 17 1 -0.002194603 -0.003427901 0.001339104 18 1 -0.004031282 0.002918431 0.013784297 19 1 0.003250042 0.012998768 -0.003989364 ------------------------------------------------------------------- Cartesian Forces: Max 0.025932321 RMS 0.009550884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059261297 RMS 0.013539416 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00734 0.00870 0.01182 0.01385 0.01555 Eigenvalues --- 0.02291 0.02624 0.02975 0.03012 0.03218 Eigenvalues --- 0.03853 0.05196 0.05819 0.07583 0.07807 Eigenvalues --- 0.08934 0.09735 0.10655 0.10846 0.10932 Eigenvalues --- 0.10981 0.12616 0.13904 0.14047 0.15194 Eigenvalues --- 0.15845 0.16225 0.16817 0.19951 0.23024 Eigenvalues --- 0.25235 0.25841 0.25969 0.26288 0.26421 Eigenvalues --- 0.26638 0.27501 0.28151 0.28317 0.35258 Eigenvalues --- 0.39337 0.45108 0.47515 0.51180 0.51730 Eigenvalues --- 0.52897 0.53950 0.67338 0.71034 0.76847 Eigenvalues --- 6.41538 Eigenvectors required to have negative eigenvalues: D36 D37 D35 D26 D2 1 -0.38842 -0.37111 -0.32144 0.24341 0.20872 D29 D32 D5 D31 D3 1 0.20531 0.19736 0.19146 0.19113 0.18561 RFO step: Lambda0=2.371561324D-02 Lambda=-1.51917282D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17241321 RMS(Int)= 0.06193301 Iteration 2 RMS(Cart)= 0.13072757 RMS(Int)= 0.01228787 Iteration 3 RMS(Cart)= 0.02005062 RMS(Int)= 0.00843699 Iteration 4 RMS(Cart)= 0.00041073 RMS(Int)= 0.00843530 Iteration 5 RMS(Cart)= 0.00000697 RMS(Int)= 0.00843530 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00843530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72415 -0.00144 0.00000 0.00231 0.00231 2.72647 R2 2.72377 -0.00196 0.00000 -0.00076 -0.00076 2.72301 R3 3.38742 0.00142 0.00000 0.03169 0.03169 3.41911 R4 2.65393 0.00589 0.00000 -0.00313 -0.00948 2.64445 R5 2.63273 0.00655 0.00000 -0.00208 -0.00748 2.62526 R6 2.05989 -0.00034 0.00000 -0.00075 -0.00075 2.05915 R7 2.05835 -0.00027 0.00000 -0.00041 -0.00041 2.05794 R8 2.62664 0.00073 0.00000 0.00107 0.00019 2.62683 R9 2.65805 0.00199 0.00000 -0.00065 0.00005 2.65810 R10 2.05744 0.00010 0.00000 0.00136 0.00136 2.05881 R11 2.62394 -0.00449 0.00000 0.01114 0.01696 2.64091 R12 2.05821 -0.00020 0.00000 -0.00145 -0.00145 2.05676 R13 2.71810 -0.02729 0.00000 0.01692 0.02279 2.74089 R14 2.82867 0.00591 0.00000 0.02244 0.02244 2.85111 R15 2.82566 -0.02330 0.00000 0.00139 0.00139 2.82705 R16 2.07936 -0.00351 0.00000 -0.00268 -0.00268 2.07668 R17 2.09235 -0.00148 0.00000 0.00441 0.00441 2.09676 R18 2.05078 0.00055 0.00000 -0.00819 -0.00819 2.04259 R19 2.14369 0.00006 0.00000 0.00167 0.00167 2.14536 A1 2.07413 -0.00007 0.00000 -0.00907 -0.00906 2.06507 A2 1.99637 0.00082 0.00000 0.01997 0.01998 2.01635 A3 1.90852 0.00031 0.00000 -0.00764 -0.00762 1.90089 A4 2.10085 0.00129 0.00000 -0.00345 -0.00976 2.09108 A5 2.08362 -0.00052 0.00000 -0.00087 0.00161 2.08524 A6 2.09640 -0.00080 0.00000 0.00113 0.00352 2.09992 A7 2.09179 0.00398 0.00000 -0.00093 -0.00057 2.09122 A8 2.09005 -0.00806 0.00000 0.00494 0.00389 2.09395 A9 2.10074 0.00417 0.00000 -0.00341 -0.00291 2.09783 A10 2.09766 0.00606 0.00000 -0.00700 -0.01497 2.08268 A11 2.07993 -0.01075 0.00000 0.01039 0.02211 2.10204 A12 2.09757 0.00516 0.00000 -0.01443 -0.02222 2.07535 A13 2.09793 -0.00041 0.00000 -0.00729 -0.00597 2.09197 A14 2.09723 0.00025 0.00000 0.00088 -0.00077 2.09645 A15 2.08715 0.00003 0.00000 0.00398 0.00260 2.08975 A16 2.07287 0.00321 0.00000 -0.01118 -0.00035 2.07253 A17 2.15354 0.03806 0.00000 0.04946 0.04124 2.19479 A18 1.99284 -0.04036 0.00000 -0.06440 -0.06868 1.92416 A19 2.08219 0.01547 0.00000 -0.03300 -0.06155 2.02065 A20 2.20485 0.04286 0.00000 -0.09562 -0.13123 2.07362 A21 1.91579 -0.05926 0.00000 -0.05231 -0.10162 1.81418 A22 1.97430 0.00236 0.00000 -0.01201 -0.01204 1.96226 A23 1.97256 0.00070 0.00000 0.00631 0.00628 1.97884 A24 1.82354 0.00039 0.00000 -0.01860 -0.01867 1.80488 A25 1.74635 -0.05049 0.00000 -0.06185 -0.06213 1.68422 A26 2.18563 0.02433 0.00000 0.07326 0.07345 2.25907 A27 1.76982 0.00509 0.00000 -0.02894 -0.02901 1.74080 A28 2.14261 0.02190 0.00000 0.01143 0.01147 2.15408 A29 1.79735 0.00744 0.00000 0.00556 0.00436 1.80171 A30 1.75092 -0.00692 0.00000 -0.01343 -0.01285 1.73807 D1 -1.00866 -0.00699 0.00000 0.09816 0.09875 -0.90991 D2 1.48623 -0.01010 0.00000 0.12106 0.12123 1.60746 D3 -2.85129 -0.00294 0.00000 0.11530 0.11453 -2.73676 D4 2.89925 -0.00799 0.00000 0.09976 0.10036 2.99961 D5 -0.88904 -0.01111 0.00000 0.12266 0.12283 -0.76621 D6 1.05662 -0.00394 0.00000 0.11690 0.11613 1.17275 D7 3.04929 -0.00072 0.00000 0.04453 0.04039 3.08968 D8 -0.05515 -0.00364 0.00000 0.02622 0.02441 -0.03074 D9 -0.01925 -0.00025 0.00000 0.09476 0.09334 0.07409 D10 -3.12369 -0.00318 0.00000 0.07645 0.07735 -3.04633 D11 0.09793 -0.00240 0.00000 0.02867 0.03104 0.12897 D12 -2.99854 0.00096 0.00000 0.09117 0.09362 -2.90491 D13 -3.11725 -0.00286 0.00000 -0.02202 -0.02245 -3.13970 D14 0.06947 0.00050 0.00000 0.04048 0.04014 0.10960 D15 -0.14994 0.00728 0.00000 -0.12251 -0.12742 -0.27736 D16 2.59284 0.00071 0.00000 -0.21547 -0.22082 2.37202 D17 3.02900 0.00434 0.00000 -0.14097 -0.14352 2.88549 D18 -0.51141 -0.00222 0.00000 -0.23393 -0.23692 -0.74832 D19 3.07754 0.00706 0.00000 -0.07595 -0.07581 3.00173 D20 -0.10892 0.00373 0.00000 -0.13817 -0.13824 -0.24716 D21 0.07155 0.00268 0.00000 0.01785 0.02040 0.09195 D22 -3.11491 -0.00065 0.00000 -0.04437 -0.04203 3.12625 D23 -0.27744 -0.00165 0.00000 -0.11119 -0.10945 -0.38690 D24 -2.95452 0.01622 0.00000 0.39647 0.38913 -2.56539 D25 2.99975 -0.00611 0.00000 -0.01799 -0.01420 2.98555 D26 0.32267 0.01177 0.00000 0.48968 0.48439 0.80705 D27 0.31850 -0.00213 0.00000 0.16265 0.16111 0.47961 D28 3.06650 0.00499 0.00000 -0.27946 -0.28015 2.78636 D29 -2.45972 -0.01264 0.00000 0.22314 0.21886 -2.24086 D30 0.28828 -0.00552 0.00000 -0.21897 -0.22239 0.06588 D31 -0.21145 -0.00758 0.00000 0.29509 0.29279 0.08134 D32 1.85637 -0.00488 0.00000 0.26681 0.26456 2.12093 D33 2.54774 -0.00585 0.00000 0.21553 0.21778 2.76552 D34 -1.66762 -0.00315 0.00000 0.18725 0.18955 -1.47807 D35 1.94050 0.01187 0.00000 -0.41374 -0.40171 1.53878 D36 -0.57581 0.01262 0.00000 -0.46767 -0.45557 -1.03138 D37 -2.52236 0.00475 0.00000 -0.46042 -0.44814 -2.97050 D38 -0.77301 0.01447 0.00000 0.04843 0.03619 -0.73682 D39 2.99387 0.01521 0.00000 -0.00550 -0.01767 2.97620 D40 1.04732 0.00734 0.00000 0.00176 -0.01024 1.03708 Item Value Threshold Converged? Maximum Force 0.059261 0.000450 NO RMS Force 0.013539 0.000300 NO Maximum Displacement 1.406261 0.001800 NO RMS Displacement 0.302070 0.001200 NO Predicted change in Energy= 1.896955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.133312 0.033475 0.658479 2 8 0 0.318013 0.057566 1.848576 3 8 0 2.565692 0.073547 0.810225 4 6 0 -2.934685 -0.662976 0.381553 5 6 0 -1.886475 -1.349902 -0.241068 6 6 0 -1.707152 1.407930 0.138924 7 6 0 -2.812175 0.696453 0.640188 8 1 0 -3.788566 -1.221011 0.764733 9 1 0 -1.962263 -2.424578 -0.400059 10 1 0 -1.684115 2.493132 0.232528 11 1 0 -3.512824 1.190069 1.311034 12 6 0 -0.742091 -0.664324 -0.631743 13 6 0 -0.788325 0.783307 -0.708795 14 6 0 0.678018 -1.131233 -0.427798 15 6 0 0.648682 1.193953 -0.642310 16 1 0 0.729642 -2.140070 0.004909 17 1 0 1.250030 -1.227323 -1.373679 18 1 0 0.988078 2.204246 -0.822445 19 1 0 1.108603 0.676770 -1.542226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442783 0.000000 3 O 1.440953 2.475983 0.000000 4 C 4.136463 3.640244 5.566002 0.000000 5 C 3.441225 3.347737 4.790952 1.399382 0.000000 6 C 3.198016 2.974506 4.526414 2.419577 2.789658 7 C 4.000843 3.415619 5.416492 1.389226 2.412696 8 H 5.080346 4.435478 6.484948 1.089653 2.155504 9 H 4.092079 4.051797 5.311101 2.158649 1.089013 10 H 3.764205 3.542895 4.924326 3.398109 3.877390 11 H 4.832196 4.030735 6.200467 2.152198 3.391974 12 C 2.380909 2.792297 3.683090 2.415417 1.390058 13 C 2.474747 2.879379 3.749748 2.808461 2.444439 14 C 1.656452 2.593207 2.558810 3.731747 2.580564 15 C 1.809316 2.757758 2.653317 4.163772 3.613754 16 H 2.305298 2.897956 2.986589 3.968747 2.743890 17 H 2.394347 3.592008 2.862283 4.572872 3.336989 18 H 2.631820 3.491643 3.113576 5.005860 4.607930 19 H 2.292933 3.536380 2.832139 4.673758 3.843294 6 7 8 9 10 6 C 0.000000 7 C 1.406606 0.000000 8 H 3.411048 2.155347 0.000000 9 H 3.878622 3.397838 2.478043 0.000000 10 H 1.089475 2.160268 4.301955 4.966025 0.000000 11 H 2.163736 1.088393 2.487526 4.289260 2.491048 12 C 2.412366 2.784739 3.397213 2.154297 3.406450 13 C 1.397507 2.433776 3.897438 3.429865 2.147564 14 C 3.529528 4.081970 4.623912 2.940169 4.376269 15 C 2.491199 3.724223 5.244139 4.468723 2.809831 16 H 4.306301 4.581911 4.672923 2.737023 5.229205 17 H 4.239983 4.925249 5.473600 3.563731 5.003088 18 H 2.970289 4.342195 6.088337 5.505355 2.887393 19 H 3.359961 4.487295 5.736366 4.511444 3.774678 11 12 13 14 15 11 H 0.000000 12 C 3.858771 0.000000 13 C 3.415854 1.450417 0.000000 14 C 5.096581 1.508744 2.427877 0.000000 15 C 4.597140 2.321110 1.496008 2.335244 0.000000 16 H 5.549261 2.179254 3.370419 1.098931 3.397227 17 H 5.977979 2.199086 2.939318 1.109559 2.599826 18 H 5.083148 3.355375 2.277628 3.373026 1.080893 19 H 5.455470 2.460199 2.074679 2.167079 1.135277 16 17 18 19 16 H 0.000000 17 H 1.733324 0.000000 18 H 4.429942 3.485419 0.000000 19 H 3.236020 1.916763 1.692866 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 16 0 1.417969 -0.017429 -0.328680 2 8 0 0.682723 -0.239165 -1.550102 3 8 0 2.857735 -0.032729 -0.385114 4 6 0 -2.674393 0.580060 -0.405541 5 6 0 -1.685090 1.383044 0.173047 6 6 0 -1.417886 -1.393524 0.211314 7 6 0 -2.503998 -0.797788 -0.455019 8 1 0 -3.514124 1.049169 -0.917532 9 1 0 -1.795821 2.466404 0.168553 10 1 0 -1.363798 -2.479567 0.278684 11 1 0 -3.147883 -1.405323 -1.088195 12 6 0 -0.553101 0.798245 0.728810 13 6 0 -0.570887 -0.623876 1.013350 14 6 0 0.866142 1.276440 0.546091 15 6 0 0.876478 -0.993238 1.095472 16 1 0 0.922591 2.213474 -0.025250 17 1 0 1.372936 1.526320 1.500994 18 1 0 1.226605 -1.955518 1.441536 19 1 0 1.264742 -0.337131 1.936679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2421752 0.8755216 0.8279657 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 353.4509821737 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 -0.001442 -0.031396 0.010949 Ang= -3.81 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) = 0.274714196155E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.043599746 0.065875195 0.034591265 2 8 0.001066006 0.000464299 0.005064339 3 8 0.007764868 -0.000628654 0.003915913 4 6 -0.001844652 -0.002711420 0.001306558 5 6 0.001320337 -0.012525299 -0.011042911 6 6 -0.027612750 0.014018791 -0.032647999 7 6 0.003792536 0.005216201 0.001870808 8 1 -0.001102402 0.000029763 -0.001719167 9 1 0.001747064 -0.001227590 0.004094978 10 1 0.003620529 0.000366397 0.006142665 11 1 -0.001597688 0.001480987 -0.001762626 12 6 -0.021866831 0.006887294 -0.004600917 13 6 0.018024245 -0.013904573 0.055013785 14 6 -0.032889194 -0.079087441 -0.032830196 15 6 0.003058750 0.004720810 -0.030950159 16 1 -0.002061464 -0.012980020 -0.002921087 17 1 0.002165000 -0.001071102 -0.000117156 18 1 -0.005481131 0.005064412 0.014750244 19 1 0.008297030 0.020011951 -0.008158337 ------------------------------------------------------------------- Cartesian Forces: Max 0.079087441 RMS 0.020723336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190414506 RMS 0.046657036 Search for a saddle point. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04234 0.01105 0.01361 0.01371 0.01716 Eigenvalues --- 0.02572 0.02606 0.02977 0.03035 0.03208 Eigenvalues --- 0.03833 0.05146 0.05929 0.07741 0.08823 Eigenvalues --- 0.09651 0.09768 0.10701 0.10858 0.10937 Eigenvalues --- 0.11788 0.12029 0.13670 0.14515 0.14927 Eigenvalues --- 0.15917 0.16012 0.16683 0.20242 0.23013 Eigenvalues --- 0.25243 0.25896 0.26022 0.26271 0.26391 Eigenvalues --- 0.26618 0.27456 0.28149 0.28291 0.35219 Eigenvalues --- 0.39279 0.44589 0.47537 0.51058 0.51510 Eigenvalues --- 0.52461 0.53834 0.67007 0.71019 0.78477 Eigenvalues --- 5.97765 Eigenvectors required to have negative eigenvalues: D32 D36 D35 D34 D1 1 -0.29512 0.28102 0.27449 -0.26565 -0.23619 D31 D37 D2 D39 D38 1 -0.22501 0.22461 -0.21363 0.20770 0.20117 RFO step: Lambda0=3.631644116D-03 Lambda=-9.69776094D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14861644 RMS(Int)= 0.00557181 Iteration 2 RMS(Cart)= 0.00992166 RMS(Int)= 0.00230832 Iteration 3 RMS(Cart)= 0.00003063 RMS(Int)= 0.00230823 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00230823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72647 0.00358 0.00000 -0.00823 -0.00823 2.71824 R2 2.72301 0.00811 0.00000 0.00019 0.00019 2.72320 R3 3.41911 0.00322 0.00000 -0.01521 -0.01521 3.40391 R4 2.64445 -0.01010 0.00000 0.00846 0.00698 2.65143 R5 2.62526 -0.01162 0.00000 0.01036 0.00880 2.63405 R6 2.05915 0.00024 0.00000 -0.00037 -0.00037 2.05878 R7 2.05794 0.00049 0.00000 -0.00014 -0.00014 2.05779 R8 2.62683 0.00698 0.00000 0.00317 0.00326 2.63009 R9 2.65810 -0.00671 0.00000 -0.00068 -0.00083 2.65727 R10 2.05881 0.00097 0.00000 0.00190 0.00190 2.06071 R11 2.64091 0.01696 0.00000 -0.00526 -0.00388 2.63703 R12 2.05676 0.00061 0.00000 0.00055 0.00055 2.05732 R13 2.74089 0.11147 0.00000 0.00702 0.00866 2.74955 R14 2.85111 -0.00688 0.00000 -0.01804 -0.01804 2.83307 R15 2.82705 0.08308 0.00000 0.00973 0.00973 2.83677 R16 2.07668 0.01067 0.00000 -0.00011 -0.00011 2.07656 R17 2.09676 0.00131 0.00000 -0.01666 -0.01666 2.08010 R18 2.04259 0.00055 0.00000 0.00813 0.00813 2.05072 R19 2.14536 0.00071 0.00000 -0.00670 -0.00670 2.13866 A1 2.06507 -0.00540 0.00000 -0.00487 -0.00501 2.06006 A2 2.01635 0.00270 0.00000 0.00638 0.00628 2.02263 A3 1.90089 0.00389 0.00000 0.01558 0.01548 1.91637 A4 2.09108 0.00235 0.00000 0.00764 0.00591 2.09699 A5 2.08524 -0.00166 0.00000 -0.00291 -0.00237 2.08287 A6 2.09992 0.00108 0.00000 -0.00069 -0.00018 2.09974 A7 2.09122 -0.01031 0.00000 0.00125 0.00112 2.09234 A8 2.09395 0.02095 0.00000 -0.00329 -0.00310 2.09085 A9 2.09783 -0.01075 0.00000 0.00216 0.00207 2.09990 A10 2.08268 -0.02175 0.00000 -0.00335 -0.00506 2.07762 A11 2.10204 0.03009 0.00000 -0.00518 -0.00227 2.09976 A12 2.07535 -0.00853 0.00000 0.01586 0.01402 2.08937 A13 2.09197 0.00491 0.00000 0.00315 0.00312 2.09509 A14 2.09645 0.00032 0.00000 0.00420 0.00395 2.10040 A15 2.08975 -0.00317 0.00000 -0.00451 -0.00466 2.08509 A16 2.07253 -0.01653 0.00000 -0.00133 0.00127 2.07380 A17 2.19479 -0.11220 0.00000 -0.02334 -0.02610 2.16869 A18 1.92416 0.13646 0.00000 0.05116 0.04971 1.97387 A19 2.02065 -0.03349 0.00000 0.03014 0.02254 2.04319 A20 2.07362 -0.10838 0.00000 0.07776 0.06748 2.14110 A21 1.81418 0.19041 0.00000 0.08908 0.07745 1.89163 A22 1.96226 -0.00671 0.00000 0.01165 0.01138 1.97364 A23 1.97884 0.00287 0.00000 0.02813 0.02787 2.00670 A24 1.80488 -0.00249 0.00000 0.00487 0.00440 1.80927 A25 1.68422 0.16062 0.00000 0.02924 0.02716 1.71138 A26 2.25907 -0.10087 0.00000 -0.04420 -0.04485 2.21422 A27 1.74080 0.02538 0.00000 0.06484 0.06348 1.80429 A28 2.15408 -0.07409 0.00000 -0.03606 -0.03702 2.11706 A29 1.80171 0.00007 0.00000 0.05726 0.05559 1.85730 A30 1.73807 0.00742 0.00000 -0.02473 -0.02315 1.71492 D1 -0.90991 0.01837 0.00000 0.00753 0.00807 -0.90183 D2 1.60746 -0.00292 0.00000 -0.07288 -0.07221 1.53525 D3 -2.73676 -0.01912 0.00000 -0.06791 -0.06903 -2.80579 D4 2.99961 0.01967 0.00000 -0.00778 -0.00730 2.99231 D5 -0.76621 -0.00163 0.00000 -0.08819 -0.08758 -0.85379 D6 1.17275 -0.01783 0.00000 -0.08322 -0.08440 1.08835 D7 3.08968 0.02053 0.00000 0.02797 0.02638 3.11605 D8 -0.03074 0.02607 0.00000 0.02178 0.02083 -0.00992 D9 0.07409 0.00445 0.00000 -0.00843 -0.00892 0.06516 D10 -3.04633 0.00999 0.00000 -0.01461 -0.01447 -3.06081 D11 0.12897 0.00392 0.00000 -0.01205 -0.01136 0.11761 D12 -2.90491 -0.01798 0.00000 -0.04228 -0.04124 -2.94615 D13 -3.13970 0.01992 0.00000 0.02450 0.02413 -3.11557 D14 0.10960 -0.00197 0.00000 -0.00573 -0.00575 0.10386 D15 -0.27736 -0.01802 0.00000 0.02459 0.02320 -0.25416 D16 2.37202 0.03976 0.00000 0.10551 0.10355 2.47557 D17 2.88549 -0.01246 0.00000 0.01839 0.01763 2.90312 D18 -0.74832 0.04532 0.00000 0.09931 0.09799 -0.65033 D19 3.00173 -0.03067 0.00000 -0.00527 -0.00463 2.99710 D20 -0.24716 -0.00865 0.00000 0.02538 0.02552 -0.22164 D21 0.09195 -0.02850 0.00000 -0.04357 -0.04216 0.04979 D22 3.12625 -0.00648 0.00000 -0.01292 -0.01201 3.11424 D23 -0.38690 0.04161 0.00000 0.08048 0.07974 -0.30715 D24 -2.56539 -0.10479 0.00000 -0.15878 -0.15831 -2.72370 D25 2.98555 0.04553 0.00000 0.04485 0.04448 3.03003 D26 0.80705 -0.10087 0.00000 -0.19441 -0.19358 0.61348 D27 0.47961 -0.02427 0.00000 -0.06981 -0.06936 0.41025 D28 2.78636 -0.02987 0.00000 0.13672 0.13662 2.92298 D29 -2.24086 -0.01381 0.00000 -0.12142 -0.12254 -2.36340 D30 0.06588 -0.01940 0.00000 0.08511 0.08344 0.14933 D31 0.08134 -0.00539 0.00000 -0.08045 -0.08142 -0.00008 D32 2.12093 -0.01129 0.00000 -0.04694 -0.04756 2.07338 D33 2.76552 0.01841 0.00000 -0.01582 -0.01520 2.75032 D34 -1.47807 0.01251 0.00000 0.01769 0.01866 -1.45941 D35 1.53878 -0.03865 0.00000 0.11834 0.12149 1.66028 D36 -1.03138 0.00226 0.00000 0.19819 0.20160 -0.82978 D37 -2.97050 0.03010 0.00000 0.20293 0.20771 -2.76279 D38 -0.73682 -0.08376 0.00000 -0.06842 -0.07283 -0.80965 D39 2.97620 -0.04285 0.00000 0.01144 0.00728 2.98348 D40 1.03708 -0.01501 0.00000 0.01618 0.01339 1.05047 Item Value Threshold Converged? Maximum Force 0.190415 0.000450 NO RMS Force 0.046657 0.000300 NO Maximum Displacement 0.597671 0.001800 NO RMS Displacement 0.141727 0.001200 NO Predicted change in Energy=-5.758484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.339869 0.144999 0.661706 2 8 0 0.634286 0.150257 1.915185 3 8 0 2.776647 0.251491 0.692828 4 6 0 -3.000337 -0.666709 0.325260 5 6 0 -1.933857 -1.369392 -0.255671 6 6 0 -1.730627 1.394862 0.182541 7 6 0 -2.872368 0.692372 0.607090 8 1 0 -3.893973 -1.209780 0.630883 9 1 0 -2.029951 -2.436152 -0.452068 10 1 0 -1.706472 2.479812 0.289532 11 1 0 -3.617345 1.200032 1.217441 12 6 0 -0.750948 -0.702625 -0.560970 13 6 0 -0.748875 0.752324 -0.572841 14 6 0 0.617429 -1.291270 -0.391765 15 6 0 0.675719 1.223340 -0.619176 16 1 0 0.599505 -2.316653 0.002931 17 1 0 1.203198 -1.379954 -1.319473 18 1 0 0.918961 2.268472 -0.780987 19 1 0 1.120539 0.803606 -1.571421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438431 0.000000 3 O 1.441055 2.468626 0.000000 4 C 4.428256 4.050405 5.861036 0.000000 5 C 3.721860 3.690163 5.071071 1.403076 0.000000 6 C 3.349583 3.184951 4.677950 2.425408 2.806141 7 C 4.248005 3.781749 5.666843 1.393881 2.424052 8 H 5.406429 4.899415 6.829079 1.089457 2.157199 9 H 4.388453 4.403584 5.624731 2.162595 1.088937 10 H 3.856172 3.680859 5.022591 3.402345 3.894267 11 H 5.098618 4.434551 6.485220 2.159029 3.406776 12 C 2.566110 2.962706 3.863454 2.417942 1.391783 13 C 2.501161 2.909621 3.779162 2.808793 2.450807 14 C 1.922131 2.720349 2.866823 3.740646 2.556108 15 C 1.801270 2.752491 2.660779 4.240003 3.696522 16 H 2.653649 3.121468 3.436752 3.973043 2.717003 17 H 2.503844 3.623288 3.030959 4.569855 3.312537 18 H 2.601473 3.440525 3.113092 5.019956 4.652803 19 H 2.338531 3.580465 2.859082 4.768736 3.972714 6 7 8 9 10 6 C 0.000000 7 C 1.406167 0.000000 8 H 3.415440 2.159264 0.000000 9 H 3.894738 3.408687 2.480191 0.000000 10 H 1.090480 2.157568 4.302879 4.982099 0.000000 11 H 2.160713 1.088685 2.495549 4.304522 2.479977 12 C 2.431467 2.794782 3.399460 2.157041 3.429911 13 C 1.395454 2.430032 3.897492 3.438331 2.155201 14 C 3.613654 4.136573 4.626576 2.884964 4.481712 15 C 2.542178 3.791382 5.325861 4.554169 2.842412 16 H 4.386014 4.633913 4.670208 2.671207 5.329704 17 H 4.308478 4.961494 5.460220 3.510157 5.094396 18 H 2.951592 4.334170 6.103765 5.562172 2.843163 19 H 3.399282 4.549901 5.835169 4.655596 3.776878 11 12 13 14 15 11 H 0.000000 12 C 3.872865 0.000000 13 C 3.410816 1.454999 0.000000 14 C 5.170052 1.499196 2.464925 0.000000 15 C 4.669486 2.397521 1.501156 2.525544 0.000000 16 H 5.623516 2.178714 3.401215 1.098871 3.595048 17 H 6.027428 2.202904 2.985743 1.100742 2.746960 18 H 5.070833 3.415321 2.263560 3.593630 1.085196 19 H 5.512028 2.606186 2.120024 2.456260 1.131730 16 17 18 19 16 H 0.000000 17 H 1.729336 0.000000 18 H 4.662611 3.698888 0.000000 19 H 3.533564 2.199601 1.676679 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 16 0 1.565952 -0.046281 -0.283185 2 8 0 0.967856 -0.376179 -1.549096 3 8 0 3.004300 -0.038417 -0.195239 4 6 0 -2.831300 0.458649 -0.419826 5 6 0 -1.864987 1.354140 0.062830 6 6 0 -1.444350 -1.413750 0.253296 7 6 0 -2.591133 -0.914039 -0.388953 8 1 0 -3.730632 0.848860 -0.895068 9 1 0 -2.047128 2.426657 0.014724 10 1 0 -1.339906 -2.490869 0.387665 11 1 0 -3.248190 -1.599468 -0.921588 12 6 0 -0.669806 0.867218 0.583895 13 6 0 -0.572684 -0.546663 0.913335 14 6 0 0.666007 1.516875 0.381068 15 6 0 0.871232 -0.878228 1.155496 16 1 0 0.612995 2.429748 -0.228333 17 1 0 1.166272 1.848819 1.303662 18 1 0 1.168781 -1.841356 1.557365 19 1 0 1.207464 -0.230336 2.020364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2294599 0.8043491 0.7441339 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 347.3129482974 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998755 0.043774 0.016709 -0.017110 Ang= 5.72 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) = -0.364710673114E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9989 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 16 -0.009770957 -0.019289894 -0.016654771 2 8 0.002441299 0.003064474 0.000374686 3 8 -0.002159392 -0.005568632 -0.005275781 4 6 0.000489420 0.000257411 -0.000077635 5 6 -0.001299697 -0.004467328 -0.006825008 6 6 -0.015696872 0.009606370 -0.028292292 7 6 0.003117230 0.000048653 0.000847059 8 1 -0.000555571 0.000405707 -0.001075537 9 1 0.001614165 -0.000685965 0.003973269 10 1 0.003352638 -0.000622626 0.005047123 11 1 -0.001155588 0.000528647 -0.002003368 12 6 0.001491144 0.013115885 0.007963972 13 6 0.016301283 -0.019544773 0.040176201 14 6 0.005350746 0.016119609 0.002720513 15 6 -0.001477191 -0.012377830 -0.020647348 16 1 0.001842911 0.006021158 0.005897292 17 1 -0.000938982 -0.000679458 0.001037394 18 1 -0.004241056 0.004449151 0.014448329 19 1 0.001294471 0.009619439 -0.001634098 ------------------------------------------------------------------- Cartesian Forces: Max 0.040176201 RMS 0.010176212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053500838 RMS 0.013795928 Search for a saddle point. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14030 0.01057 0.01350 0.01372 0.01715 Eigenvalues --- 0.02613 0.02628 0.03009 0.03086 0.03218 Eigenvalues --- 0.03974 0.05185 0.05894 0.07770 0.08891 Eigenvalues --- 0.09681 0.09852 0.10773 0.10899 0.10964 Eigenvalues --- 0.12267 0.12602 0.13819 0.15004 0.15516 Eigenvalues --- 0.16124 0.16381 0.17563 0.21381 0.23212 Eigenvalues --- 0.25267 0.25918 0.26156 0.26376 0.26421 Eigenvalues --- 0.26651 0.27505 0.28151 0.28498 0.35690 Eigenvalues --- 0.39430 0.44900 0.47608 0.51157 0.51692 Eigenvalues --- 0.52721 0.53938 0.67250 0.71603 0.88204 Eigenvalues --- 6.32572 Eigenvectors required to have negative eigenvalues: D35 D36 D37 D32 D1 1 0.34774 0.33978 0.31303 -0.23545 -0.20873 D31 D38 D34 D39 D2 1 -0.20279 0.19958 -0.19373 0.19163 -0.18452 RFO step: Lambda0=1.453664758D-02 Lambda=-9.73034108D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06230060 RMS(Int)= 0.00268199 Iteration 2 RMS(Cart)= 0.00342471 RMS(Int)= 0.00030621 Iteration 3 RMS(Cart)= 0.00001246 RMS(Int)= 0.00030609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71824 -0.00086 0.00000 -0.00109 -0.00109 2.71715 R2 2.72320 -0.00268 0.00000 -0.00168 -0.00168 2.72152 R3 3.40391 -0.00578 0.00000 -0.02293 -0.02293 3.38098 R4 2.65143 0.00214 0.00000 -0.00291 -0.00270 2.64873 R5 2.63405 0.00435 0.00000 0.00100 0.00104 2.63509 R6 2.05878 -0.00005 0.00000 -0.00047 -0.00047 2.05831 R7 2.05779 -0.00019 0.00000 -0.00172 -0.00172 2.05608 R8 2.63009 -0.00108 0.00000 0.00262 0.00278 2.63287 R9 2.65727 0.00002 0.00000 -0.00422 -0.00440 2.65287 R10 2.06071 -0.00005 0.00000 0.00224 0.00224 2.06295 R11 2.63703 -0.00353 0.00000 0.00202 0.00180 2.63882 R12 2.05732 -0.00009 0.00000 0.00049 0.00049 2.05780 R13 2.74955 -0.03449 0.00000 0.00376 0.00375 2.75330 R14 2.83307 -0.00163 0.00000 0.00147 0.00147 2.83454 R15 2.83677 -0.01860 0.00000 0.00083 0.00083 2.83760 R16 2.07656 -0.00353 0.00000 -0.01349 -0.01349 2.06308 R17 2.08010 -0.00132 0.00000 0.00497 0.00497 2.08507 R18 2.05072 0.00118 0.00000 0.00877 0.00877 2.05949 R19 2.13866 -0.00168 0.00000 -0.00120 -0.00120 2.13746 A1 2.06006 0.00150 0.00000 0.00120 0.00101 2.06107 A2 2.02263 0.00014 0.00000 0.01626 0.01613 2.03876 A3 1.91637 0.00018 0.00000 0.00365 0.00350 1.91987 A4 2.09699 -0.00137 0.00000 -0.00351 -0.00363 2.09336 A5 2.08287 0.00108 0.00000 0.00368 0.00377 2.08664 A6 2.09974 0.00006 0.00000 -0.00016 -0.00011 2.09963 A7 2.09234 0.00445 0.00000 0.00617 0.00580 2.09813 A8 2.09085 -0.00886 0.00000 -0.00849 -0.00880 2.08205 A9 2.09990 0.00443 0.00000 0.00298 0.00262 2.10251 A10 2.07762 0.00506 0.00000 -0.01005 -0.00970 2.06792 A11 2.09976 -0.00688 0.00000 0.01544 0.01456 2.11432 A12 2.08937 0.00229 0.00000 -0.00791 -0.00742 2.08195 A13 2.09509 0.00028 0.00000 0.00708 0.00639 2.10148 A14 2.10040 -0.00050 0.00000 -0.00369 -0.00343 2.09697 A15 2.08509 -0.00006 0.00000 -0.00510 -0.00495 2.08014 A16 2.07380 0.01088 0.00000 0.02449 0.02373 2.09753 A17 2.16869 0.02596 0.00000 -0.02966 -0.02954 2.13914 A18 1.97387 -0.03867 0.00000 -0.00989 -0.01014 1.96373 A19 2.04319 0.00645 0.00000 -0.01579 -0.01626 2.02692 A20 2.14110 0.04877 0.00000 0.05635 0.05652 2.19762 A21 1.89163 -0.05350 0.00000 -0.03403 -0.03358 1.85806 A22 1.97364 0.00389 0.00000 0.02650 0.02640 2.00003 A23 2.00670 0.00097 0.00000 -0.00603 -0.00613 2.00057 A24 1.80927 0.00140 0.00000 0.01260 0.01243 1.82170 A25 1.71138 -0.02981 0.00000 0.03122 0.03112 1.74250 A26 2.21422 0.02493 0.00000 0.00327 0.00339 2.21761 A27 1.80429 -0.01197 0.00000 -0.00762 -0.00796 1.79633 A28 2.11706 0.01168 0.00000 -0.02799 -0.02803 2.08904 A29 1.85730 0.00342 0.00000 0.01886 0.01882 1.87612 A30 1.71492 -0.00161 0.00000 -0.01522 -0.01515 1.69977 D1 -0.90183 -0.00863 0.00000 0.07034 0.07030 -0.83154 D2 1.53525 -0.00121 0.00000 0.06867 0.06879 1.60404 D3 -2.80579 -0.00050 0.00000 0.04285 0.04289 -2.76290 D4 2.99231 -0.01126 0.00000 0.04752 0.04739 3.03970 D5 -0.85379 -0.00384 0.00000 0.04585 0.04589 -0.80790 D6 1.08835 -0.00313 0.00000 0.02003 0.01999 1.10835 D7 3.11605 -0.00605 0.00000 0.09579 0.09615 -3.07098 D8 -0.00992 -0.00710 0.00000 0.04692 0.04692 0.03701 D9 0.06516 -0.00317 0.00000 0.09572 0.09569 0.16086 D10 -3.06081 -0.00422 0.00000 0.04685 0.04647 -3.01434 D11 0.11761 -0.00178 0.00000 -0.01282 -0.01340 0.10421 D12 -2.94615 0.00239 0.00000 0.01301 0.01239 -2.93376 D13 -3.11557 -0.00464 0.00000 -0.01255 -0.01274 -3.12831 D14 0.10386 -0.00047 0.00000 0.01327 0.01305 0.11691 D15 -0.25416 0.00752 0.00000 -0.01832 -0.01776 -0.27192 D16 2.47557 -0.00682 0.00000 -0.06418 -0.06386 2.41172 D17 2.90312 0.00646 0.00000 -0.06742 -0.06713 2.83599 D18 -0.65033 -0.00787 0.00000 -0.11329 -0.11323 -0.76357 D19 2.99710 0.00878 0.00000 -0.07003 -0.07037 2.92672 D20 -0.22164 0.00463 0.00000 -0.09557 -0.09586 -0.31750 D21 0.04979 0.00573 0.00000 -0.05435 -0.05498 -0.00519 D22 3.11424 0.00157 0.00000 -0.07988 -0.08046 3.03377 D23 -0.30715 -0.00477 0.00000 0.08906 0.08902 -0.21813 D24 -2.72370 0.01453 0.00000 0.09419 0.09422 -2.62949 D25 3.03003 -0.00814 0.00000 0.10507 0.10476 3.13479 D26 0.61348 0.01115 0.00000 0.11020 0.10996 0.72344 D27 0.41025 0.00022 0.00000 -0.05132 -0.05150 0.35875 D28 2.92298 0.02007 0.00000 -0.02103 -0.02104 2.90194 D29 -2.36340 -0.00030 0.00000 -0.00469 -0.00427 -2.36767 D30 0.14933 0.01955 0.00000 0.02561 0.02620 0.17553 D31 -0.00008 -0.00473 0.00000 0.13512 0.13473 0.13465 D32 2.07338 0.00083 0.00000 0.16770 0.16743 2.24081 D33 2.75032 -0.00899 0.00000 0.09912 0.09938 2.84970 D34 -1.45941 -0.00343 0.00000 0.13169 0.13208 -1.32732 D35 1.66028 0.03525 0.00000 -0.02964 -0.03026 1.63002 D36 -0.82978 0.01975 0.00000 -0.04298 -0.04327 -0.87305 D37 -2.76279 0.01284 0.00000 -0.02244 -0.02261 -2.78540 D38 -0.80965 0.03581 0.00000 -0.02761 -0.02751 -0.83716 D39 2.98348 0.02030 0.00000 -0.04096 -0.04052 2.94296 D40 1.05047 0.01340 0.00000 -0.02041 -0.01987 1.03060 Item Value Threshold Converged? Maximum Force 0.053501 0.000450 NO RMS Force 0.013796 0.000300 NO Maximum Displacement 0.268577 0.001800 NO RMS Displacement 0.062213 0.001200 NO Predicted change in Energy= 2.470916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.341788 0.130902 0.675911 2 8 0 0.611346 0.105032 1.914138 3 8 0 2.775814 0.248964 0.736865 4 6 0 -2.989670 -0.674587 0.364063 5 6 0 -1.941587 -1.364166 -0.260932 6 6 0 -1.758551 1.407287 0.147520 7 6 0 -2.868946 0.690637 0.621019 8 1 0 -3.858009 -1.226397 0.721654 9 1 0 -2.056280 -2.413927 -0.522950 10 1 0 -1.788449 2.497916 0.184559 11 1 0 -3.585057 1.190068 1.271828 12 6 0 -0.769636 -0.680838 -0.578337 13 6 0 -0.749507 0.776003 -0.582725 14 6 0 0.592343 -1.273422 -0.369118 15 6 0 0.695839 1.181401 -0.620320 16 1 0 0.590118 -2.324835 -0.075167 17 1 0 1.250122 -1.237829 -1.254270 18 1 0 0.960198 2.220301 -0.816644 19 1 0 1.149524 0.736519 -1.556069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437853 0.000000 3 O 1.440168 2.468119 0.000000 4 C 4.416740 3.997230 5.850874 0.000000 5 C 3.727393 3.661549 5.084452 1.401648 0.000000 6 C 3.394180 3.230050 4.716938 2.428320 2.807362 7 C 4.248129 3.758660 5.663198 1.394430 2.420753 8 H 5.374220 4.813507 6.795919 1.089210 2.158038 9 H 4.411381 4.404631 5.659262 2.164096 1.088028 10 H 3.955068 3.804780 5.118136 3.397047 3.890706 11 H 5.074519 4.381741 6.452327 2.157651 3.402125 12 C 2.586537 2.955864 3.894162 2.411785 1.393252 13 C 2.524646 2.921720 3.800918 2.831774 2.470815 14 C 1.904174 2.667162 2.882430 3.704993 2.537861 15 C 1.789138 2.754848 2.652864 4.242249 3.683081 16 H 2.675775 3.140389 3.472910 3.966248 2.714208 17 H 2.368001 3.500018 2.915975 4.572972 3.345099 18 H 2.595943 3.471777 3.097744 5.037450 4.645167 19 H 2.320662 3.568018 2.853081 4.776092 3.955404 6 7 8 9 10 6 C 0.000000 7 C 1.403840 0.000000 8 H 3.416671 2.159488 0.000000 9 H 3.890995 3.406964 2.491083 0.000000 10 H 1.091668 2.150402 4.294421 4.969759 0.000000 11 H 2.155777 1.088943 2.493290 4.306642 2.473948 12 C 2.421794 2.779658 3.394946 2.159194 3.424101 13 C 1.396405 2.438915 3.920942 3.447735 2.152466 14 C 3.602751 4.101027 4.582316 2.887840 4.494187 15 C 2.581595 3.806503 5.323149 4.528799 2.924505 16 H 4.415265 4.641430 4.650518 2.685492 5.383676 17 H 4.244263 4.919595 5.476988 3.584735 5.025827 18 H 2.997032 4.366817 6.120556 5.537279 2.938458 19 H 3.436429 4.570549 5.840928 4.611922 3.842394 11 12 13 14 15 11 H 0.000000 12 C 3.853568 0.000000 13 C 3.413379 1.456986 0.000000 14 C 5.119780 1.499972 2.458929 0.000000 15 C 4.680424 2.370087 1.501595 2.469812 0.000000 16 H 5.621478 2.191994 3.415758 1.091734 3.549938 17 H 5.971165 2.201487 2.916335 1.103374 2.561601 18 H 5.107097 3.386107 2.250291 3.541426 1.089836 19 H 5.533440 2.578379 2.134310 2.399826 1.131095 16 17 18 19 16 H 0.000000 17 H 1.734206 0.000000 18 H 4.620066 3.497748 0.000000 19 H 3.446432 1.999814 1.668593 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 16 0 1.572821 -0.037364 -0.288475 2 8 0 0.949640 -0.300953 -1.557170 3 8 0 3.011387 -0.054989 -0.222887 4 6 0 -2.810655 0.479446 -0.448565 5 6 0 -1.863462 1.352328 0.104172 6 6 0 -1.477119 -1.424256 0.254528 7 6 0 -2.585229 -0.896471 -0.426868 8 1 0 -3.677754 0.886132 -0.967337 9 1 0 -2.064000 2.420776 0.148977 10 1 0 -1.436927 -2.501391 0.427452 11 1 0 -3.211726 -1.562694 -1.018008 12 6 0 -0.682956 0.832474 0.630775 13 6 0 -0.574093 -0.591614 0.918754 14 6 0 0.652992 1.477252 0.408470 15 6 0 0.884983 -0.871160 1.137245 16 1 0 0.611280 2.451209 -0.083007 17 1 0 1.234399 1.659289 1.328395 18 1 0 1.194894 -1.831241 1.549485 19 1 0 1.229706 -0.224721 1.999022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2362942 0.8008498 0.7469048 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 347.5736824278 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.013482 -0.000366 0.000972 Ang= -1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.276957815326E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9992 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 16 -0.019778732 -0.020081721 -0.002621213 2 8 0.003796679 0.006763525 0.002971209 3 8 -0.000743422 -0.005979393 -0.006815532 4 6 0.001302493 -0.000484668 -0.000865949 5 6 -0.005147461 -0.001682762 -0.009871122 6 6 -0.011727904 0.013207638 -0.028949591 7 6 0.003758052 0.000139872 0.002479705 8 1 -0.000853179 0.000343042 -0.001627427 9 1 0.002782236 -0.001770620 0.006206040 10 1 0.004679333 -0.000142369 0.006941556 11 1 -0.002197485 0.001010413 -0.003092840 12 6 0.006173567 0.011015851 0.014714415 13 6 0.014648445 -0.030489068 0.037914994 14 6 0.014326054 0.015208874 -0.009837440 15 6 -0.004267863 0.003719362 -0.022277870 16 1 0.000385703 0.004592135 0.009266274 17 1 -0.003654040 -0.009067006 -0.005918184 18 1 -0.003551618 0.004159430 0.014971445 19 1 0.000069142 0.009537466 -0.003588468 ------------------------------------------------------------------- Cartesian Forces: Max 0.037914994 RMS 0.011086774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040809830 RMS 0.010567337 Search for a saddle point. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07159 -0.00170 0.01314 0.01417 0.01917 Eigenvalues --- 0.02574 0.02641 0.03014 0.03067 0.03216 Eigenvalues --- 0.03967 0.05182 0.05886 0.07775 0.08894 Eigenvalues --- 0.09660 0.09868 0.10756 0.10885 0.10973 Eigenvalues --- 0.12509 0.12989 0.13874 0.14995 0.15617 Eigenvalues --- 0.16138 0.16570 0.18370 0.21459 0.23235 Eigenvalues --- 0.25272 0.25900 0.26171 0.26396 0.26510 Eigenvalues --- 0.26706 0.27503 0.28150 0.28505 0.35658 Eigenvalues --- 0.39444 0.44968 0.47608 0.51180 0.51762 Eigenvalues --- 0.52745 0.53916 0.67254 0.71565 0.87853 Eigenvalues --- 6.36535 Eigenvectors required to have negative eigenvalues: D36 D35 D37 D39 D27 1 0.39284 0.36841 0.36684 0.21132 -0.20385 D2 D29 D5 D38 D40 1 -0.20317 -0.20111 -0.18709 0.18689 0.18532 RFO step: Lambda0=1.568186339D-02 Lambda=-1.31297664D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13215497 RMS(Int)= 0.01359195 Iteration 2 RMS(Cart)= 0.02025345 RMS(Int)= 0.00196802 Iteration 3 RMS(Cart)= 0.00030877 RMS(Int)= 0.00195576 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00195576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71715 0.00051 0.00000 0.00034 0.00034 2.71749 R2 2.72152 -0.00152 0.00000 -0.00058 -0.00058 2.72094 R3 3.38098 0.00061 0.00000 0.01641 0.01641 3.39739 R4 2.64873 0.00188 0.00000 0.00226 0.00429 2.65302 R5 2.63509 0.00367 0.00000 -0.00042 0.00090 2.63599 R6 2.05831 -0.00003 0.00000 0.00049 0.00049 2.05880 R7 2.05608 -0.00008 0.00000 0.00161 0.00161 2.05769 R8 2.63287 0.00172 0.00000 -0.00507 -0.00439 2.62848 R9 2.65287 -0.00150 0.00000 0.00723 0.00652 2.65939 R10 2.06295 -0.00003 0.00000 -0.00140 -0.00140 2.06156 R11 2.63882 -0.00456 0.00000 -0.00336 -0.00537 2.63345 R12 2.05780 0.00006 0.00000 -0.00025 -0.00025 2.05756 R13 2.75330 -0.02242 0.00000 0.00222 0.00097 2.75427 R14 2.83454 0.00489 0.00000 0.00140 0.00140 2.83593 R15 2.83760 -0.02363 0.00000 0.00389 0.00389 2.84149 R16 2.06308 -0.00193 0.00000 0.01402 0.01402 2.07710 R17 2.08507 0.00228 0.00000 -0.01260 -0.01260 2.07248 R18 2.05949 0.00041 0.00000 -0.00946 -0.00946 2.05004 R19 2.13746 -0.00075 0.00000 0.00255 0.00255 2.14001 A1 2.06107 0.00196 0.00000 -0.00390 -0.00390 2.05717 A2 2.03876 -0.00068 0.00000 -0.00560 -0.00560 2.03316 A3 1.91987 -0.00196 0.00000 0.00608 0.00608 1.92595 A4 2.09336 0.00101 0.00000 -0.00237 -0.00390 2.08946 A5 2.08664 -0.00028 0.00000 -0.00167 -0.00088 2.08576 A6 2.09963 -0.00078 0.00000 0.00466 0.00544 2.10507 A7 2.09813 0.00164 0.00000 0.00035 -0.00046 2.09767 A8 2.08205 -0.00307 0.00000 -0.00083 -0.00517 2.07687 A9 2.10251 0.00139 0.00000 0.00396 0.00302 2.10554 A10 2.06792 0.00556 0.00000 0.01019 0.01409 2.08201 A11 2.11432 -0.00766 0.00000 -0.01656 -0.02456 2.08976 A12 2.08195 0.00277 0.00000 0.00927 0.01330 2.09524 A13 2.10148 -0.00114 0.00000 -0.00490 -0.00990 2.09159 A14 2.09697 0.00028 0.00000 0.00569 0.00774 2.10471 A15 2.08014 0.00067 0.00000 0.00346 0.00543 2.08557 A16 2.09753 -0.00160 0.00000 -0.02251 -0.02903 2.06850 A17 2.13914 0.02229 0.00000 0.02820 0.02971 2.16885 A18 1.96373 -0.02067 0.00000 0.02713 0.02848 1.99221 A19 2.02692 0.01356 0.00000 -0.01583 -0.02547 2.00145 A20 2.19762 0.02435 0.00000 -0.04503 -0.04328 2.15434 A21 1.85806 -0.03751 0.00000 -0.00483 -0.00333 1.85472 A22 2.00003 0.00156 0.00000 -0.03310 -0.03302 1.96702 A23 2.00057 -0.00334 0.00000 0.02494 0.02501 2.02558 A24 1.82170 0.00021 0.00000 -0.01014 -0.01000 1.81170 A25 1.74250 -0.04081 0.00000 -0.03032 -0.03059 1.71191 A26 2.21761 0.02072 0.00000 0.01748 0.01743 2.23504 A27 1.79633 0.00089 0.00000 -0.01040 -0.01069 1.78563 A28 2.08904 0.02083 0.00000 0.03455 0.03451 2.12354 A29 1.87612 0.00202 0.00000 -0.01128 -0.01156 1.86456 A30 1.69977 -0.00349 0.00000 -0.00968 -0.00945 1.69032 D1 -0.83154 -0.01171 0.00000 0.03511 0.03524 -0.79630 D2 1.60404 -0.00815 0.00000 0.07263 0.07269 1.67673 D3 -2.76290 -0.00141 0.00000 0.05932 0.05914 -2.70376 D4 3.03970 -0.01178 0.00000 0.04040 0.04053 3.08024 D5 -0.80790 -0.00821 0.00000 0.07793 0.07798 -0.72992 D6 1.10835 -0.00148 0.00000 0.06462 0.06443 1.17278 D7 -3.07098 -0.00309 0.00000 -0.22868 -0.22758 2.98462 D8 0.03701 -0.00439 0.00000 -0.11052 -0.10994 -0.07293 D9 0.16086 -0.00235 0.00000 -0.23682 -0.23659 -0.07574 D10 -3.01434 -0.00365 0.00000 -0.11866 -0.11896 -3.13330 D11 0.10421 -0.00166 0.00000 0.07809 0.07721 0.18142 D12 -2.93376 0.00052 0.00000 0.02999 0.02892 -2.90484 D13 -3.12831 -0.00238 0.00000 0.08595 0.08599 -3.04232 D14 0.11691 -0.00020 0.00000 0.03786 0.03770 0.15461 D15 -0.27192 0.00743 0.00000 -0.04733 -0.04579 -0.31771 D16 2.41172 0.00214 0.00000 0.04504 0.04532 2.45703 D17 2.83599 0.00613 0.00000 0.07106 0.07232 2.90831 D18 -0.76357 0.00084 0.00000 0.16343 0.16343 -0.60014 D19 2.92672 0.00786 0.00000 0.14006 0.13954 3.06626 D20 -0.31750 0.00568 0.00000 0.18783 0.18745 -0.13005 D21 -0.00519 0.00383 0.00000 0.12305 0.12195 0.11676 D22 3.03377 0.00165 0.00000 0.17082 0.16986 -3.07955 D23 -0.21813 -0.00328 0.00000 -0.27174 -0.27016 -0.48830 D24 -2.62949 0.01113 0.00000 -0.16680 -0.16750 -2.79699 D25 3.13479 -0.00766 0.00000 -0.28896 -0.28793 2.84686 D26 0.72344 0.00675 0.00000 -0.18401 -0.18527 0.53817 D27 0.35875 -0.00180 0.00000 0.23605 0.23462 0.59336 D28 2.90194 0.00681 0.00000 0.13487 0.13435 3.03629 D29 -2.36767 -0.00712 0.00000 0.15046 0.15028 -2.21738 D30 0.17553 0.00149 0.00000 0.04928 0.05002 0.22554 D31 0.13465 -0.00873 0.00000 -0.18146 -0.18131 -0.04666 D32 2.24081 -0.00987 0.00000 -0.20185 -0.20179 2.03901 D33 2.84970 -0.01014 0.00000 -0.10736 -0.10742 2.74228 D34 -1.32732 -0.01128 0.00000 -0.12775 -0.12790 -1.45522 D35 1.63002 0.02247 0.00000 -0.16077 -0.16225 1.46777 D36 -0.87305 0.01657 0.00000 -0.18861 -0.19005 -1.06309 D37 -2.78540 0.00837 0.00000 -0.18678 -0.18796 -2.97336 D38 -0.83716 0.02115 0.00000 -0.06199 -0.06075 -0.89791 D39 2.94296 0.01526 0.00000 -0.08984 -0.08854 2.85442 D40 1.03060 0.00706 0.00000 -0.08801 -0.08646 0.94414 Item Value Threshold Converged? Maximum Force 0.040810 0.000450 NO RMS Force 0.010567 0.000300 NO Maximum Displacement 0.705371 0.001800 NO RMS Displacement 0.140323 0.001200 NO Predicted change in Energy=-1.780693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.335507 0.233812 0.659947 2 8 0 0.591769 0.258545 1.890468 3 8 0 2.764285 0.396115 0.733734 4 6 0 -3.023317 -0.661269 0.253830 5 6 0 -1.951474 -1.361563 -0.322127 6 6 0 -1.677380 1.355242 0.296549 7 6 0 -2.846591 0.661452 0.659951 8 1 0 -3.961062 -1.180699 0.448170 9 1 0 -2.032881 -2.431483 -0.507353 10 1 0 -1.579587 2.409898 0.557825 11 1 0 -3.581518 1.147623 1.299506 12 6 0 -0.755842 -0.690563 -0.556455 13 6 0 -0.769029 0.766666 -0.581228 14 6 0 0.604210 -1.288649 -0.345067 15 6 0 0.666152 1.198907 -0.701198 16 1 0 0.560459 -2.308310 0.062997 17 1 0 1.229614 -1.391613 -1.240072 18 1 0 0.934413 2.205975 -1.002382 19 1 0 1.093671 0.668945 -1.606072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438033 0.000000 3 O 1.439859 2.465114 0.000000 4 C 4.468272 4.073510 5.902941 0.000000 5 C 3.783376 3.740107 5.142242 1.403918 0.000000 6 C 3.235298 2.982005 4.565024 2.424807 2.799807 7 C 4.203905 3.674074 5.617631 1.394905 2.420393 8 H 5.486286 4.987976 6.913622 1.089468 2.159748 9 H 4.451115 4.458091 5.705122 2.166568 1.088882 10 H 3.639169 3.334522 4.791189 3.407174 3.890569 11 H 5.041946 4.307669 6.415144 2.162665 3.403344 12 C 2.589951 2.950303 3.903428 2.408082 1.390930 13 C 2.500704 2.866921 3.788237 2.796093 2.448401 14 C 1.965384 2.718745 2.944175 3.729777 2.556827 15 C 1.797821 2.757996 2.665645 4.240816 3.681259 16 H 2.723864 3.151091 3.552556 3.948748 2.711911 17 H 2.502657 3.595851 3.073613 4.566462 3.311020 18 H 2.610295 3.504064 3.104533 5.046066 4.638794 19 H 2.320058 3.556139 2.887920 4.709384 3.878709 6 7 8 9 10 6 C 0.000000 7 C 1.407288 0.000000 8 H 3.416019 2.163427 0.000000 9 H 3.887406 3.404551 2.489049 0.000000 10 H 1.090929 2.161663 4.309968 4.977856 0.000000 11 H 2.162121 1.088812 2.507969 4.298024 2.480152 12 C 2.400451 2.771068 3.394545 2.159639 3.396031 13 C 1.393563 2.422366 3.878268 3.439613 2.157466 14 C 3.550702 4.089130 4.634931 2.878656 4.389012 15 C 2.551878 3.805384 5.328666 4.527923 2.845168 16 H 4.299313 4.558929 4.675897 2.658173 5.204435 17 H 4.284511 4.943745 5.462396 3.501726 5.057226 18 H 3.038491 4.409635 6.126934 5.527739 2.965809 19 H 3.430699 4.545391 5.761199 4.538189 3.854825 11 12 13 14 15 11 H 0.000000 12 C 3.848111 0.000000 13 C 3.404759 1.457499 0.000000 14 C 5.114720 1.500711 2.483118 0.000000 15 C 4.695545 2.369201 1.503652 2.513683 0.000000 16 H 5.534293 2.175656 3.411458 1.099154 3.591064 17 H 6.003680 2.213785 3.014435 1.096708 2.705304 18 H 5.178071 3.383156 2.269514 3.571203 1.084832 19 H 5.525297 2.524016 2.128263 2.379470 1.132444 16 17 18 19 16 H 0.000000 17 H 1.728032 0.000000 18 H 4.653348 3.617496 0.000000 19 H 3.454585 2.097220 1.658996 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 16 0 1.572621 -0.069207 -0.267858 2 8 0 0.946065 -0.580505 -1.456950 3 8 0 3.011498 -0.062089 -0.215169 4 6 0 -2.875011 0.342395 -0.388719 5 6 0 -1.937466 1.321141 -0.022589 6 6 0 -1.325374 -1.392262 0.296323 7 6 0 -2.524962 -1.006611 -0.330352 8 1 0 -3.841705 0.647945 -0.787569 9 1 0 -2.147126 2.374474 -0.202023 10 1 0 -1.094445 -2.453437 0.399789 11 1 0 -3.145787 -1.761430 -0.810285 12 6 0 -0.702827 0.919075 0.476105 13 6 0 -0.564383 -0.443025 0.975925 14 6 0 0.599813 1.587460 0.146675 15 6 0 0.892366 -0.626709 1.300136 16 1 0 0.484617 2.409049 -0.574338 17 1 0 1.130229 2.049959 0.987818 18 1 0 1.237970 -1.441822 1.927040 19 1 0 1.180869 0.214531 2.001215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2517745 0.8083905 0.7459286 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 347.7984099871 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997158 0.074156 -0.001141 -0.013211 Ang= 8.64 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) = -0.178957119103E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9995 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 16 -0.015787500 -0.026616674 -0.014596310 2 8 0.003669230 0.004724105 0.001175240 3 8 -0.002229609 -0.007242634 -0.006720483 4 6 -0.001346406 0.001332180 -0.000336161 5 6 0.001149778 -0.005034991 -0.001553917 6 6 -0.019455495 0.016433462 -0.028038645 7 6 0.000826745 -0.000479981 -0.000020415 8 1 0.000298088 0.000380128 0.000576577 9 1 0.000487460 0.000373180 0.001880514 10 1 0.001791722 -0.001003273 0.002306940 11 1 -0.000485060 -0.000081184 -0.001415596 12 6 -0.000191400 0.005253775 0.002238375 13 6 0.028406237 -0.024967852 0.042231497 14 6 0.007704352 0.022580091 0.001343281 15 6 -0.002121385 -0.009618920 -0.016560565 16 1 0.002601130 0.008412660 0.007402938 17 1 -0.001668402 -0.001851927 -0.000769521 18 1 -0.004029281 0.007254681 0.015579358 19 1 0.000379798 0.010153172 -0.004723107 ------------------------------------------------------------------- Cartesian Forces: Max 0.042231497 RMS 0.011516752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059861580 RMS 0.016263997 Search for a saddle point. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05911 0.01062 0.01385 0.01499 0.01764 Eigenvalues --- 0.02518 0.02628 0.02981 0.03031 0.03215 Eigenvalues --- 0.03943 0.05164 0.05911 0.07766 0.08901 Eigenvalues --- 0.09667 0.09856 0.10758 0.10904 0.10934 Eigenvalues --- 0.12316 0.12745 0.13772 0.14843 0.15633 Eigenvalues --- 0.16069 0.16461 0.18340 0.21560 0.23212 Eigenvalues --- 0.25269 0.25906 0.26178 0.26364 0.26458 Eigenvalues --- 0.26688 0.27483 0.28146 0.28493 0.35722 Eigenvalues --- 0.39381 0.44739 0.47608 0.51028 0.51498 Eigenvalues --- 0.52434 0.53884 0.67289 0.71611 0.88500 Eigenvalues --- 6.24517 Eigenvectors required to have negative eigenvalues: D36 D35 D37 D32 D26 1 0.29158 0.26878 0.25762 -0.23681 -0.23552 D31 D18 D2 D24 D39 1 -0.22692 0.21778 -0.18077 -0.17335 0.16612 RFO step: Lambda0=2.580825048D-02 Lambda=-2.41803323D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15930381 RMS(Int)= 0.01162906 Iteration 2 RMS(Cart)= 0.01429418 RMS(Int)= 0.00155830 Iteration 3 RMS(Cart)= 0.00014270 RMS(Int)= 0.00155231 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00155231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71749 -0.00081 0.00000 -0.00045 -0.00045 2.71704 R2 2.72094 -0.00337 0.00000 -0.00072 -0.00072 2.72022 R3 3.39739 -0.00495 0.00000 0.03278 0.03278 3.43017 R4 2.65302 0.00550 0.00000 -0.01554 -0.01375 2.63927 R5 2.63599 0.00470 0.00000 0.00622 0.00688 2.64287 R6 2.05880 -0.00033 0.00000 -0.00039 -0.00039 2.05840 R7 2.05769 -0.00072 0.00000 0.00139 0.00139 2.05908 R8 2.62848 -0.00028 0.00000 0.01926 0.02046 2.64893 R9 2.65939 0.00119 0.00000 -0.01424 -0.01523 2.64416 R10 2.06156 -0.00026 0.00000 0.00181 0.00181 2.06337 R11 2.63345 -0.00225 0.00000 0.01705 0.01539 2.64884 R12 2.05756 -0.00054 0.00000 -0.00048 -0.00048 2.05708 R13 2.75427 -0.03697 0.00000 -0.00281 -0.00377 2.75051 R14 2.83593 -0.00266 0.00000 -0.01056 -0.01056 2.82537 R15 2.84149 -0.02328 0.00000 -0.01551 -0.01551 2.82598 R16 2.07710 -0.00516 0.00000 -0.01015 -0.01015 2.06695 R17 2.07248 -0.00015 0.00000 0.01571 0.01571 2.08818 R18 2.05004 0.00141 0.00000 -0.00458 -0.00458 2.04545 R19 2.14001 -0.00083 0.00000 0.00865 0.00865 2.14865 A1 2.05717 0.00160 0.00000 0.00797 0.00801 2.06518 A2 2.03316 0.00137 0.00000 0.01734 0.01737 2.05053 A3 1.92595 -0.00131 0.00000 -0.02062 -0.02059 1.90536 A4 2.08946 -0.00067 0.00000 0.00578 0.00444 2.09389 A5 2.08576 0.00102 0.00000 -0.00060 0.00002 2.08578 A6 2.10507 -0.00054 0.00000 -0.00543 -0.00473 2.10035 A7 2.09767 0.00411 0.00000 -0.00502 -0.00708 2.09059 A8 2.07687 -0.00867 0.00000 0.03057 0.02734 2.10421 A9 2.10554 0.00482 0.00000 -0.01601 -0.01801 2.08753 A10 2.08201 0.00619 0.00000 -0.00929 -0.00585 2.07616 A11 2.08976 -0.00807 0.00000 0.02518 0.01874 2.10850 A12 2.09524 0.00265 0.00000 -0.01762 -0.01472 2.08052 A13 2.09159 -0.00029 0.00000 0.00072 -0.00356 2.08803 A14 2.10471 -0.00047 0.00000 -0.00431 -0.00266 2.10206 A15 2.08557 0.00045 0.00000 0.00161 0.00343 2.08901 A16 2.06850 0.01034 0.00000 -0.01884 -0.02313 2.04537 A17 2.16885 0.03834 0.00000 0.00167 0.00256 2.17141 A18 1.99221 -0.05074 0.00000 -0.00638 -0.00576 1.98646 A19 2.00145 0.00973 0.00000 0.05169 0.04692 2.04837 A20 2.15434 0.05088 0.00000 -0.04434 -0.04290 2.11144 A21 1.85472 -0.05986 0.00000 0.00395 0.00772 1.86244 A22 1.96702 0.00560 0.00000 0.03105 0.03109 1.99810 A23 2.02558 -0.00092 0.00000 -0.01257 -0.01253 2.01306 A24 1.81170 0.00171 0.00000 -0.00936 -0.00929 1.80241 A25 1.71191 -0.03849 0.00000 -0.04605 -0.04742 1.66449 A26 2.23504 0.03011 0.00000 0.03783 0.03669 2.27173 A27 1.78563 -0.01211 0.00000 0.00781 0.00726 1.79289 A28 2.12354 0.01695 0.00000 0.06395 0.06325 2.18680 A29 1.86456 0.00109 0.00000 -0.02599 -0.02564 1.83892 A30 1.69032 -0.00204 0.00000 -0.05856 -0.05726 1.63306 D1 -0.79630 -0.01306 0.00000 0.01987 0.01985 -0.77645 D2 1.67673 -0.00200 0.00000 0.11223 0.11241 1.78914 D3 -2.70376 -0.00065 0.00000 0.05828 0.05810 -2.64566 D4 3.08024 -0.01557 0.00000 0.01198 0.01198 3.09222 D5 -0.72992 -0.00451 0.00000 0.10434 0.10453 -0.62538 D6 1.17278 -0.00316 0.00000 0.05039 0.05022 1.22300 D7 2.98462 -0.00394 0.00000 0.24579 0.24630 -3.05227 D8 -0.07293 -0.00767 0.00000 0.11765 0.11758 0.04465 D9 -0.07574 -0.00138 0.00000 0.24944 0.25016 0.17442 D10 -3.13330 -0.00511 0.00000 0.12130 0.12145 -3.01185 D11 0.18142 -0.00441 0.00000 -0.04321 -0.04286 0.13856 D12 -2.90484 0.00210 0.00000 -0.00164 -0.00075 -2.90559 D13 -3.04232 -0.00692 0.00000 -0.04666 -0.04653 -3.08884 D14 0.15461 -0.00042 0.00000 -0.00509 -0.00441 0.15019 D15 -0.31771 0.01160 0.00000 -0.01362 -0.01333 -0.33103 D16 2.45703 -0.00588 0.00000 -0.09292 -0.09246 2.36457 D17 2.90831 0.00788 0.00000 -0.14291 -0.14235 2.76596 D18 -0.60014 -0.00959 0.00000 -0.22222 -0.22149 -0.82162 D19 3.06626 0.01097 0.00000 -0.14983 -0.14846 2.91781 D20 -0.13005 0.00450 0.00000 -0.19113 -0.19044 -0.32050 D21 0.11676 0.00608 0.00000 -0.13768 -0.13625 -0.01948 D22 -3.07955 -0.00038 0.00000 -0.17898 -0.17823 3.02540 D23 -0.48830 -0.00316 0.00000 0.21880 0.22059 -0.26770 D24 -2.79699 0.02437 0.00000 0.19847 0.19936 -2.59763 D25 2.84686 -0.00846 0.00000 0.23008 0.23184 3.07870 D26 0.53817 0.01907 0.00000 0.20975 0.21060 0.74877 D27 0.59336 -0.00308 0.00000 -0.15560 -0.15566 0.43771 D28 3.03629 0.01878 0.00000 -0.16563 -0.16378 2.87251 D29 -2.21738 -0.00425 0.00000 -0.08608 -0.08698 -2.30436 D30 0.22554 0.01762 0.00000 -0.09611 -0.09510 0.13045 D31 -0.04666 -0.00584 0.00000 0.17278 0.17353 0.12687 D32 2.03901 0.00024 0.00000 0.17545 0.17615 2.21517 D33 2.74228 -0.01213 0.00000 0.09411 0.09340 2.83569 D34 -1.45522 -0.00606 0.00000 0.09677 0.09602 -1.35920 D35 1.46777 0.03992 0.00000 0.06018 0.05900 1.52677 D36 -1.06309 0.02094 0.00000 -0.01478 -0.01653 -1.07963 D37 -2.97336 0.01361 0.00000 0.04624 0.04586 -2.92750 D38 -0.89791 0.04296 0.00000 0.01987 0.02090 -0.87701 D39 2.85442 0.02397 0.00000 -0.05509 -0.05464 2.79978 D40 0.94414 0.01664 0.00000 0.00593 0.00776 0.95191 Item Value Threshold Converged? Maximum Force 0.059862 0.000450 NO RMS Force 0.016264 0.000300 NO Maximum Displacement 0.658777 0.001800 NO RMS Displacement 0.163551 0.001200 NO Predicted change in Energy=-4.144373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.188915 0.173474 0.742216 2 8 0 0.326959 0.138621 1.892463 3 8 0 2.603366 0.337322 0.953362 4 6 0 -2.937477 -0.667971 0.402245 5 6 0 -1.926006 -1.352297 -0.275423 6 6 0 -1.704749 1.398288 0.157354 7 6 0 -2.788060 0.692099 0.691744 8 1 0 -3.802532 -1.217337 0.771521 9 1 0 -2.079685 -2.389100 -0.573228 10 1 0 -1.707372 2.488941 0.209216 11 1 0 -3.454386 1.181684 1.399753 12 6 0 -0.734464 -0.701140 -0.623474 13 6 0 -0.753887 0.754059 -0.646147 14 6 0 0.630593 -1.283967 -0.443675 15 6 0 0.672524 1.202945 -0.660768 16 1 0 0.638366 -2.330565 -0.125972 17 1 0 1.265685 -1.288661 -1.347944 18 1 0 1.017529 2.179889 -0.974067 19 1 0 1.146080 0.672745 -1.548150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437794 0.000000 3 O 1.439479 2.470510 0.000000 4 C 4.225011 3.678027 5.658205 0.000000 5 C 3.614734 3.463874 4.987979 1.396642 0.000000 6 C 3.196173 2.953845 4.507674 2.418474 2.793201 7 C 4.010966 3.383992 5.409416 1.398544 2.420352 8 H 5.181676 4.488634 6.594359 1.089261 2.153058 9 H 4.356710 4.273282 5.629815 2.156302 1.089617 10 H 3.746193 3.534944 4.875006 3.393599 3.877859 11 H 4.796779 3.953392 6.132582 2.164126 3.400473 12 C 2.515839 2.856879 3.834830 2.430322 1.401755 13 C 2.457460 2.826930 3.742091 2.808801 2.438860 14 C 1.960152 2.751998 2.910691 3.718354 2.563041 15 C 1.815168 2.787685 2.661366 4.202669 3.664711 16 H 2.706855 3.204362 3.484797 3.978679 2.748700 17 H 2.551960 3.663137 3.119169 4.595105 3.367677 18 H 2.645884 3.586175 3.102405 5.064248 4.650682 19 H 2.344543 3.576879 2.914404 4.719851 3.893372 6 7 8 9 10 6 C 0.000000 7 C 1.399227 0.000000 8 H 3.408723 2.163670 0.000000 9 H 3.875388 3.405251 2.479835 0.000000 10 H 1.091889 2.151595 4.294460 4.954404 0.000000 11 H 2.156780 1.088559 2.504233 4.304991 2.485630 12 C 2.441054 2.808588 3.409621 2.159016 3.437520 13 C 1.401707 2.435498 3.897490 3.412111 2.156524 14 C 3.606875 4.108674 4.597145 2.929797 4.486333 15 C 2.521687 3.750452 5.285390 4.526047 2.841578 16 H 4.413027 4.641719 4.665442 2.755226 5.370520 17 H 4.278912 4.951422 5.494001 3.605919 5.053127 18 H 3.049887 4.412590 6.149896 5.534353 2.986763 19 H 3.400350 4.527135 5.782910 4.553123 3.811704 11 12 13 14 15 11 H 0.000000 12 C 3.877686 0.000000 13 C 3.414859 1.455505 0.000000 14 C 5.115145 1.495124 2.472110 0.000000 15 C 4.612763 2.367814 1.495446 2.496721 0.000000 16 H 5.604851 2.187967 3.424012 1.093784 3.573915 17 H 5.994290 2.206951 2.957007 1.105019 2.651820 18 H 5.160373 3.390092 2.297485 3.525526 1.082407 19 H 5.487571 2.505800 2.104779 2.305279 1.137019 16 17 18 19 16 H 0.000000 17 H 1.724039 0.000000 18 H 4.605131 3.497457 0.000000 19 H 3.361583 1.975222 1.617894 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 16 0 1.476135 -0.087218 -0.326445 2 8 0 0.721223 -0.501891 -1.477707 3 8 0 2.912595 -0.154186 -0.391240 4 6 0 -2.720263 0.366634 -0.513483 5 6 0 -1.835064 1.331624 -0.027864 6 6 0 -1.344901 -1.377603 0.443090 7 6 0 -2.431398 -0.991923 -0.349762 8 1 0 -3.591802 0.678563 -1.087600 9 1 0 -2.101676 2.386732 -0.081984 10 1 0 -1.250976 -2.424734 0.737904 11 1 0 -2.987757 -1.744872 -0.905183 12 6 0 -0.629043 0.952250 0.577534 13 6 0 -0.527785 -0.418296 1.056958 14 6 0 0.692688 1.595344 0.303946 15 6 0 0.924254 -0.683822 1.296616 16 1 0 0.640811 2.487525 -0.326678 17 1 0 1.241249 1.947074 1.196377 18 1 0 1.320752 -1.473376 1.921916 19 1 0 1.269765 0.141936 1.997729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1361823 0.8550833 0.7996553 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 349.7738443876 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.009254 -0.010511 0.010879 Ang= -2.03 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) = -0.847945700383E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003631010 -0.019039291 -0.025703804 2 8 0.003495731 0.003137337 0.000821177 3 8 -0.001891217 -0.006492106 -0.003987865 4 6 0.001524073 0.000118668 -0.000410452 5 6 -0.001012752 -0.006874307 -0.011915425 6 6 -0.019190407 0.011548084 -0.028964597 7 6 0.003291360 -0.000047774 0.001360107 8 1 -0.000803743 0.000590346 -0.001203753 9 1 0.003368954 -0.002262089 0.006825682 10 1 0.004894429 -0.000696195 0.006059377 11 1 -0.002381276 0.000807543 -0.002932440 12 6 -0.009096533 0.013548036 0.007721282 13 6 0.016512317 -0.020104705 0.039289311 14 6 0.000553685 0.017382652 0.005918913 15 6 0.001598550 -0.016597255 -0.020751109 16 1 0.000610466 0.005290954 0.007877855 17 1 -0.001452677 0.000396004 0.004321111 18 1 -0.007412013 0.009717649 0.018714973 19 1 0.003760045 0.009576451 -0.003040343 ------------------------------------------------------------------- Cartesian Forces: Max 0.039289311 RMS 0.011181879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050211607 RMS 0.014148647 Search for a saddle point. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05903 0.00297 0.01146 0.01469 0.01577 Eigenvalues --- 0.02189 0.02621 0.02857 0.03020 0.03213 Eigenvalues --- 0.03849 0.05165 0.05925 0.07723 0.08869 Eigenvalues --- 0.09512 0.09803 0.10762 0.10890 0.10970 Eigenvalues --- 0.12227 0.13132 0.13799 0.14866 0.15726 Eigenvalues --- 0.16153 0.16702 0.18254 0.20909 0.23230 Eigenvalues --- 0.25271 0.25914 0.26128 0.26382 0.26516 Eigenvalues --- 0.26724 0.27484 0.28147 0.28444 0.35636 Eigenvalues --- 0.39506 0.45029 0.47636 0.51158 0.51689 Eigenvalues --- 0.52606 0.53872 0.67191 0.71484 1.02481 Eigenvalues --- 6.38892 Eigenvectors required to have negative eigenvalues: D2 D5 D39 D28 D26 1 -0.47392 -0.42666 0.32323 -0.22055 0.18576 D3 A30 D30 A20 D36 1 -0.18215 0.17525 -0.16959 -0.16927 0.16651 RFO step: Lambda0=2.655269069D-03 Lambda=-4.90316517D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15921326 RMS(Int)= 0.01619930 Iteration 2 RMS(Cart)= 0.02992501 RMS(Int)= 0.00127734 Iteration 3 RMS(Cart)= 0.00054373 RMS(Int)= 0.00122752 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00122752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71704 -0.00151 0.00000 0.00622 0.00622 2.72326 R2 2.72022 -0.00318 0.00000 0.00372 0.00372 2.72395 R3 3.43017 -0.00812 0.00000 -0.03910 -0.03910 3.39107 R4 2.63927 -0.00038 0.00000 0.00864 0.00783 2.64710 R5 2.64287 0.00356 0.00000 -0.00380 -0.00417 2.63869 R6 2.05840 -0.00007 0.00000 0.00001 0.00001 2.05841 R7 2.05908 -0.00019 0.00000 -0.00201 -0.00201 2.05707 R8 2.64893 -0.00338 0.00000 -0.00833 -0.00878 2.64015 R9 2.64416 0.00107 0.00000 0.00273 0.00310 2.64725 R10 2.06337 -0.00042 0.00000 -0.00158 -0.00158 2.06179 R11 2.64884 -0.00034 0.00000 -0.01250 -0.01175 2.63709 R12 2.05708 -0.00009 0.00000 0.00054 0.00054 2.05762 R13 2.75051 -0.03100 0.00000 -0.02190 -0.02140 2.72911 R14 2.82537 -0.00708 0.00000 0.00635 0.00635 2.83173 R15 2.82598 -0.00255 0.00000 -0.00595 -0.00595 2.82003 R16 2.06695 -0.00277 0.00000 0.00059 0.00059 2.06754 R17 2.08818 -0.00437 0.00000 0.01109 0.01109 2.09928 R18 2.04545 0.00099 0.00000 0.00979 0.00979 2.05525 R19 2.14865 -0.00053 0.00000 -0.00373 -0.00373 2.14493 A1 2.06518 -0.00086 0.00000 0.00887 0.00861 2.07379 A2 2.05053 0.00108 0.00000 -0.02471 -0.02489 2.02564 A3 1.90536 0.00255 0.00000 -0.00543 -0.00562 1.89974 A4 2.09389 -0.00242 0.00000 0.00583 0.00453 2.09842 A5 2.08578 0.00181 0.00000 0.00001 0.00054 2.08632 A6 2.10035 0.00027 0.00000 -0.00425 -0.00370 2.09665 A7 2.09059 0.00605 0.00000 0.00272 0.00342 2.09401 A8 2.10421 -0.01116 0.00000 -0.01008 -0.01142 2.09279 A9 2.08753 0.00515 0.00000 0.00737 0.00804 2.09556 A10 2.07616 0.00312 0.00000 0.01213 0.01100 2.08716 A11 2.10850 -0.00288 0.00000 -0.00830 -0.00767 2.10083 A12 2.08052 0.00004 0.00000 0.00627 0.00527 2.08580 A13 2.08803 0.00218 0.00000 0.00764 0.00759 2.09562 A14 2.10206 -0.00174 0.00000 -0.00449 -0.00449 2.09756 A15 2.08901 -0.00079 0.00000 -0.00222 -0.00219 2.08682 A16 2.04537 0.02028 0.00000 0.02748 0.02769 2.07306 A17 2.17141 0.01632 0.00000 0.00287 0.00182 2.17323 A18 1.98646 -0.04001 0.00000 -0.01202 -0.01234 1.97412 A19 2.04837 -0.00467 0.00000 0.02175 0.01672 2.06509 A20 2.11144 0.05021 0.00000 0.07630 0.07244 2.18388 A21 1.86244 -0.04053 0.00000 0.02354 0.01653 1.87898 A22 1.99810 0.00263 0.00000 0.00064 0.00057 1.99867 A23 2.01306 0.00338 0.00000 -0.03521 -0.03528 1.97777 A24 1.80241 0.00219 0.00000 0.01073 0.01060 1.81300 A25 1.66449 -0.00025 0.00000 0.06063 0.06072 1.72521 A26 2.27173 0.01546 0.00000 -0.03691 -0.03684 2.23489 A27 1.79289 -0.02363 0.00000 -0.01161 -0.01132 1.78157 A28 2.18680 -0.00439 0.00000 -0.03844 -0.03845 2.14835 A29 1.83892 -0.00010 0.00000 -0.01592 -0.01582 1.82310 A30 1.63306 0.00385 0.00000 0.04182 0.04189 1.67495 D1 -0.77645 -0.00935 0.00000 -0.14997 -0.14995 -0.92640 D2 1.78914 0.00433 0.00000 -0.17730 -0.17720 1.61194 D3 -2.64566 -0.00522 0.00000 -0.14756 -0.14750 -2.79316 D4 3.09222 -0.01218 0.00000 -0.13023 -0.13033 2.96189 D5 -0.62538 0.00150 0.00000 -0.15756 -0.15757 -0.78296 D6 1.22300 -0.00805 0.00000 -0.12782 -0.12788 1.09512 D7 -3.05227 -0.01048 0.00000 -0.02301 -0.02353 -3.07580 D8 0.04465 -0.00935 0.00000 -0.02266 -0.02241 0.02224 D9 0.17442 -0.00590 0.00000 -0.04413 -0.04431 0.13011 D10 -3.01185 -0.00477 0.00000 -0.04378 -0.04319 -3.05504 D11 0.13856 -0.00152 0.00000 -0.03693 -0.03613 0.10243 D12 -2.90559 0.00266 0.00000 -0.04788 -0.04750 -2.95308 D13 -3.08884 -0.00606 0.00000 -0.01542 -0.01502 -3.10386 D14 0.15019 -0.00188 0.00000 -0.02637 -0.02639 0.12381 D15 -0.33103 0.00706 0.00000 0.09985 0.09857 -0.23247 D16 2.36457 -0.01178 0.00000 0.14580 0.14483 2.50940 D17 2.76596 0.00821 0.00000 0.10009 0.09957 2.86553 D18 -0.82162 -0.01063 0.00000 0.14604 0.14584 -0.67579 D19 2.91781 0.00891 0.00000 0.06797 0.06740 2.98520 D20 -0.32050 0.00471 0.00000 0.07871 0.07856 -0.24194 D21 -0.01948 0.00728 0.00000 0.01062 0.01070 -0.00879 D22 3.02540 0.00308 0.00000 0.02135 0.02186 3.04726 D23 -0.26770 -0.00411 0.00000 0.06778 0.06726 -0.20045 D24 -2.59763 0.00790 0.00000 -0.09961 -0.10164 -2.69927 D25 3.07870 -0.00611 0.00000 0.00962 0.00994 3.08864 D26 0.74877 0.00591 0.00000 -0.15778 -0.15896 0.58981 D27 0.43771 0.00020 0.00000 -0.11688 -0.11699 0.32072 D28 2.87251 0.02660 0.00000 0.05183 0.04939 2.92190 D29 -2.30436 0.00466 0.00000 -0.16053 -0.16041 -2.46477 D30 0.13045 0.03106 0.00000 0.00818 0.00597 0.13642 D31 0.12687 -0.00512 0.00000 -0.14110 -0.14089 -0.01402 D32 2.21517 0.00266 0.00000 -0.15390 -0.15359 2.06158 D33 2.83569 -0.01034 0.00000 -0.08773 -0.08804 2.74764 D34 -1.35920 -0.00257 0.00000 -0.10053 -0.10074 -1.45995 D35 1.52677 0.04432 0.00000 0.27783 0.27929 1.80606 D36 -1.07963 0.02226 0.00000 0.30512 0.30653 -0.77310 D37 -2.92750 0.01940 0.00000 0.28167 0.28294 -2.64456 D38 -0.87701 0.04583 0.00000 0.12964 0.12834 -0.74867 D39 2.79978 0.02376 0.00000 0.15693 0.15558 2.95536 D40 0.95191 0.02090 0.00000 0.13347 0.13199 1.08390 Item Value Threshold Converged? Maximum Force 0.050212 0.000450 NO RMS Force 0.014149 0.000300 NO Maximum Displacement 0.730040 0.001800 NO RMS Displacement 0.178318 0.001200 NO Predicted change in Energy=-3.886356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.367675 0.077313 0.635109 2 8 0 0.713280 0.027004 1.918060 3 8 0 2.805251 0.173575 0.591655 4 6 0 -3.003326 -0.663294 0.341348 5 6 0 -1.921973 -1.359389 -0.213923 6 6 0 -1.785738 1.421744 0.135199 7 6 0 -2.911436 0.710946 0.571084 8 1 0 -3.893600 -1.210649 0.648450 9 1 0 -2.019140 -2.417980 -0.448219 10 1 0 -1.784198 2.511645 0.185263 11 1 0 -3.673987 1.219949 1.158463 12 6 0 -0.737730 -0.681787 -0.514484 13 6 0 -0.745450 0.762359 -0.520853 14 6 0 0.635216 -1.261899 -0.359734 15 6 0 0.673627 1.222437 -0.559523 16 1 0 0.654933 -2.283730 0.030806 17 1 0 1.193525 -1.331924 -1.317577 18 1 0 0.957869 2.256539 -0.740325 19 1 0 1.076601 0.816172 -1.539774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441086 0.000000 3 O 1.441450 2.481366 0.000000 4 C 4.443023 4.095814 5.873889 0.000000 5 C 3.688733 3.662239 5.034439 1.400785 0.000000 6 C 3.464306 3.371792 4.779483 2.423304 2.806269 7 C 4.326243 3.926918 5.741925 1.396337 2.425192 8 H 5.416645 4.936297 6.840607 1.089264 2.157110 9 H 4.344031 4.363867 5.574248 2.161241 1.088555 10 H 4.007822 3.925993 5.166698 3.404536 3.893999 11 H 5.195948 4.609578 6.587617 2.159645 3.406756 12 C 2.516054 2.919775 3.808924 2.421924 1.397108 13 C 2.504164 2.935462 3.767203 2.806043 2.445450 14 C 1.822005 2.618342 2.770339 3.753510 2.563197 15 C 1.794479 2.751191 2.639913 4.229366 3.677282 16 H 2.539234 2.984062 3.313120 4.013117 2.748589 17 H 2.414386 3.542128 2.917080 4.562089 3.305318 18 H 2.609365 3.478170 3.086379 5.038503 4.652475 19 H 2.315330 3.565306 2.818537 4.730036 3.934767 6 7 8 9 10 6 C 0.000000 7 C 1.400866 0.000000 8 H 3.411158 2.159434 0.000000 9 H 3.890801 3.409596 2.484740 0.000000 10 H 1.091051 2.159175 4.303439 4.975711 0.000000 11 H 2.157145 1.088845 2.493221 4.307491 2.487348 12 C 2.438289 2.800564 3.404648 2.158881 3.432601 13 C 1.395490 2.426203 3.894980 3.426677 2.153508 14 C 3.648002 4.163806 4.639961 2.896542 4.515553 15 C 2.563365 3.793754 5.314007 4.529461 2.873616 16 H 4.438277 4.688173 4.714036 2.719954 5.382270 17 H 4.309206 4.958937 5.455163 3.500930 5.089045 18 H 2.998467 4.368086 6.122650 5.549688 2.905293 19 H 3.371237 4.513450 5.796484 4.608128 3.746272 11 12 13 14 15 11 H 0.000000 12 C 3.877752 0.000000 13 C 3.406732 1.444181 0.000000 14 C 5.199397 1.498485 2.455569 0.000000 15 C 4.674745 2.370660 1.492296 2.492652 0.000000 16 H 5.682158 2.191590 3.397654 1.094097 3.555565 17 H 6.027894 2.190292 2.963176 1.110889 2.714719 18 H 5.112143 3.399974 2.276409 3.553641 1.087590 19 H 5.478285 2.566495 2.088293 2.430163 1.135046 16 17 18 19 16 H 0.000000 17 H 1.736131 0.000000 18 H 4.615242 3.642228 0.000000 19 H 3.500560 2.162721 1.651628 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 16 0 1.577142 -0.019632 -0.275542 2 8 0 1.017270 -0.140531 -1.597910 3 8 0 3.010049 -0.051353 -0.122084 4 6 0 -2.825625 0.569328 -0.371555 5 6 0 -1.811379 1.367120 0.173453 6 6 0 -1.558498 -1.427680 0.156412 7 6 0 -2.671980 -0.817080 -0.434985 8 1 0 -3.708510 1.041769 -0.800287 9 1 0 -1.960234 2.440437 0.277300 10 1 0 -1.517439 -2.515326 0.232122 11 1 0 -3.372256 -1.419647 -1.011276 12 6 0 -0.630712 0.776691 0.630979 13 6 0 -0.591367 -0.656708 0.802670 14 6 0 0.730056 1.391599 0.505849 15 6 0 0.835421 -1.050933 0.991907 16 1 0 0.744727 2.363080 0.002802 17 1 0 1.214028 1.591536 1.485579 18 1 0 1.139506 -2.045671 1.309522 19 1 0 1.151857 -0.521023 1.944479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2871889 0.7950071 0.7354045 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 347.6256374155 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993822 -0.109012 0.015142 0.014301 Ang= -12.74 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) = -0.440683637841E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 0.9987 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 16 -0.003321659 -0.001603288 0.003626981 2 8 0.004464421 0.006053252 0.002572610 3 8 0.000363161 -0.004533238 -0.003595054 4 6 0.000641355 0.000374603 -0.001228248 5 6 -0.000419049 -0.002989449 -0.010637626 6 6 -0.008723872 0.009300999 -0.023883373 7 6 0.001911681 -0.001078068 0.002007859 8 1 -0.000295210 0.000090711 -0.000738313 9 1 0.002331107 -0.001568335 0.005975943 10 1 0.002832991 -0.000592220 0.005143782 11 1 -0.001750665 0.000718291 -0.002727660 12 6 -0.009291324 0.005859178 0.010713325 13 6 0.008775829 -0.014228288 0.036054307 14 6 0.005525220 0.001171328 -0.014006058 15 6 0.002700900 -0.008020306 -0.028652791 16 1 -0.001018876 0.000680487 0.004983583 17 1 -0.002551449 -0.004535205 0.000464983 18 1 -0.005591520 0.004293435 0.017390696 19 1 0.003416959 0.010606111 -0.003464946 ------------------------------------------------------------------- Cartesian Forces: Max 0.036054307 RMS 0.008941609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011700243 RMS 0.003517848 Search for a saddle point. Step number 53 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03744 0.00788 0.01362 0.01510 0.02161 Eigenvalues --- 0.02629 0.02752 0.02980 0.03048 0.03247 Eigenvalues --- 0.03901 0.05255 0.06037 0.07715 0.08897 Eigenvalues --- 0.09627 0.09844 0.10825 0.10921 0.10983 Eigenvalues --- 0.12703 0.13367 0.13991 0.15121 0.15910 Eigenvalues --- 0.16213 0.16898 0.19794 0.20833 0.23252 Eigenvalues --- 0.25282 0.25939 0.26152 0.26410 0.26605 Eigenvalues --- 0.26947 0.27509 0.28150 0.28456 0.35662 Eigenvalues --- 0.39558 0.45357 0.47641 0.51197 0.51854 Eigenvalues --- 0.52855 0.53991 0.67474 0.71825 1.05637 Eigenvalues --- 6.56249 Eigenvectors required to have negative eigenvalues: D2 D5 D39 D36 D28 1 -0.33575 -0.29629 0.26700 0.26610 -0.24488 D26 D25 D31 D27 D30 1 0.22249 0.20951 0.20409 -0.19618 -0.18748 RFO step: Lambda0=2.280430290D-03 Lambda=-2.15297430D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15235026 RMS(Int)= 0.01142313 Iteration 2 RMS(Cart)= 0.01582997 RMS(Int)= 0.00059275 Iteration 3 RMS(Cart)= 0.00017710 RMS(Int)= 0.00057766 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72326 0.00005 0.00000 0.00454 0.00454 2.72780 R2 2.72395 0.00017 0.00000 0.00129 0.00129 2.72523 R3 3.39107 0.00237 0.00000 -0.02510 -0.02510 3.36597 R4 2.64710 -0.00105 0.00000 0.01092 0.01063 2.65773 R5 2.63869 0.00003 0.00000 -0.00429 -0.00478 2.63392 R6 2.05841 -0.00001 0.00000 -0.00034 -0.00034 2.05807 R7 2.05707 0.00003 0.00000 -0.00144 -0.00144 2.05563 R8 2.64015 -0.00163 0.00000 -0.01668 -0.01649 2.62366 R9 2.64725 0.00008 0.00000 0.00876 0.00860 2.65585 R10 2.06179 -0.00035 0.00000 -0.00298 -0.00298 2.05881 R11 2.63709 -0.00071 0.00000 -0.01156 -0.01123 2.62586 R12 2.05762 0.00009 0.00000 -0.00050 -0.00050 2.05712 R13 2.72911 0.00088 0.00000 -0.01729 -0.01687 2.71223 R14 2.83173 0.00195 0.00000 0.01281 0.01281 2.84453 R15 2.82003 0.00434 0.00000 -0.00169 -0.00169 2.81834 R16 2.06754 0.00113 0.00000 0.01174 0.01174 2.07929 R17 2.09928 -0.00140 0.00000 -0.01090 -0.01090 2.08837 R18 2.05525 -0.00027 0.00000 0.00261 0.00261 2.05786 R19 2.14493 0.00041 0.00000 0.00102 0.00102 2.14595 A1 2.07379 -0.00057 0.00000 -0.00215 -0.00225 2.07154 A2 2.02564 -0.00174 0.00000 -0.02751 -0.02758 1.99806 A3 1.89974 0.00128 0.00000 0.01121 0.01114 1.91088 A4 2.09842 0.00027 0.00000 0.00171 0.00107 2.09950 A5 2.08632 -0.00008 0.00000 -0.00031 -0.00010 2.08622 A6 2.09665 -0.00015 0.00000 -0.00019 0.00004 2.09668 A7 2.09401 0.00056 0.00000 0.00293 0.00241 2.09642 A8 2.09279 -0.00108 0.00000 -0.01567 -0.01603 2.07676 A9 2.09556 0.00055 0.00000 0.01489 0.01436 2.10992 A10 2.08716 0.00033 0.00000 0.01436 0.01355 2.10071 A11 2.10083 -0.00027 0.00000 -0.01264 -0.01292 2.08791 A12 2.08580 0.00016 0.00000 0.00683 0.00599 2.09179 A13 2.09562 0.00068 0.00000 0.00258 0.00191 2.09752 A14 2.09756 -0.00033 0.00000 0.00003 0.00004 2.09761 A15 2.08682 -0.00028 0.00000 0.00021 0.00025 2.08706 A16 2.07306 0.00234 0.00000 0.01778 0.01748 2.09053 A17 2.17323 -0.00229 0.00000 0.02471 0.02340 2.19663 A18 1.97412 0.00070 0.00000 -0.01383 -0.01561 1.95851 A19 2.06509 -0.00095 0.00000 -0.00215 -0.00383 2.06126 A20 2.18388 0.00081 0.00000 0.03571 0.03365 2.21753 A21 1.87898 0.00437 0.00000 0.02501 0.02268 1.90166 A22 1.99867 -0.00230 0.00000 -0.03684 -0.03691 1.96175 A23 1.97777 0.00036 0.00000 0.00003 -0.00004 1.97773 A24 1.81300 0.00055 0.00000 0.01365 0.01353 1.82653 A25 1.72521 0.00653 0.00000 0.03588 0.03582 1.76103 A26 2.23489 -0.00591 0.00000 -0.02735 -0.02748 2.20740 A27 1.78157 0.00202 0.00000 0.00727 0.00702 1.78859 A28 2.14835 -0.00301 0.00000 -0.00084 -0.00071 2.14764 A29 1.82310 0.00136 0.00000 0.00097 0.00075 1.82386 A30 1.67495 0.00067 0.00000 -0.01724 -0.01735 1.65760 D1 -0.92640 -0.00394 0.00000 -0.08893 -0.08869 -1.01509 D2 1.61194 -0.00751 0.00000 -0.07149 -0.07164 1.54030 D3 -2.79316 -0.00759 0.00000 -0.10133 -0.10135 -2.89451 D4 2.96189 -0.00267 0.00000 -0.06952 -0.06933 2.89256 D5 -0.78296 -0.00624 0.00000 -0.05209 -0.05228 -0.83523 D6 1.09512 -0.00632 0.00000 -0.08192 -0.08199 1.01314 D7 -3.07580 -0.00103 0.00000 -0.12368 -0.12328 3.08411 D8 0.02224 -0.00037 0.00000 -0.06651 -0.06631 -0.04407 D9 0.13011 -0.00172 0.00000 -0.14532 -0.14499 -0.01488 D10 -3.05504 -0.00106 0.00000 -0.08815 -0.08803 3.14012 D11 0.10243 -0.00088 0.00000 0.02057 0.02075 0.12318 D12 -2.95308 -0.00184 0.00000 -0.01742 -0.01731 -2.97039 D13 -3.10386 -0.00019 0.00000 0.04234 0.04259 -3.06127 D14 0.12381 -0.00114 0.00000 0.00435 0.00453 0.12834 D15 -0.23247 0.00258 0.00000 0.03495 0.03458 -0.19789 D16 2.50940 0.00508 0.00000 0.11932 0.12000 2.62941 D17 2.86553 0.00324 0.00000 0.09187 0.09170 2.95722 D18 -0.67579 0.00575 0.00000 0.17623 0.17712 -0.49867 D19 2.98520 0.00142 0.00000 0.12193 0.12209 3.10729 D20 -0.24194 0.00237 0.00000 0.15968 0.15991 -0.08203 D21 -0.00879 -0.00034 0.00000 0.05463 0.05464 0.04586 D22 3.04726 0.00060 0.00000 0.09238 0.09246 3.13972 D23 -0.20045 0.00306 0.00000 -0.08193 -0.08206 -0.28251 D24 -2.69927 -0.00628 0.00000 -0.19872 -0.19851 -2.89778 D25 3.08864 0.00128 0.00000 -0.14981 -0.14981 2.93883 D26 0.58981 -0.00806 0.00000 -0.26660 -0.26626 0.32356 D27 0.32072 -0.00382 0.00000 0.04122 0.04168 0.36240 D28 2.92190 0.00316 0.00000 0.14509 0.14434 3.06624 D29 -2.46477 -0.00534 0.00000 -0.04158 -0.04036 -2.50513 D30 0.13642 0.00165 0.00000 0.06229 0.06230 0.19871 D31 -0.01402 -0.00573 0.00000 -0.25603 -0.25601 -0.27003 D32 2.06158 -0.00644 0.00000 -0.26532 -0.26520 1.79638 D33 2.74764 -0.00297 0.00000 -0.17003 -0.17014 2.57750 D34 -1.45995 -0.00368 0.00000 -0.17931 -0.17933 -1.63927 D35 1.80606 0.00675 0.00000 0.14203 0.14288 1.94894 D36 -0.77310 0.01170 0.00000 0.13923 0.13989 -0.63321 D37 -2.64456 0.01122 0.00000 0.16102 0.16187 -2.48270 D38 -0.74867 -0.00027 0.00000 0.04438 0.04366 -0.70500 D39 2.95536 0.00467 0.00000 0.04158 0.04067 2.99603 D40 1.08390 0.00419 0.00000 0.06337 0.06265 1.14654 Item Value Threshold Converged? Maximum Force 0.011700 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.610550 0.001800 NO RMS Displacement 0.159143 0.001200 NO Predicted change in Energy=-1.586767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.509462 0.075677 0.525748 2 8 0 1.036369 0.050101 1.889267 3 8 0 2.929393 0.156510 0.286994 4 6 0 -3.071081 -0.658222 0.219677 5 6 0 -1.938771 -1.367227 -0.219842 6 6 0 -1.800269 1.408759 0.217943 7 6 0 -2.980912 0.702871 0.506031 8 1 0 -4.010047 -1.188173 0.373285 9 1 0 -1.998916 -2.439758 -0.391166 10 1 0 -1.737627 2.479170 0.410954 11 1 0 -3.807678 1.215282 0.994807 12 6 0 -0.748009 -0.680118 -0.413684 13 6 0 -0.743462 0.755093 -0.403926 14 6 0 0.635512 -1.254611 -0.266570 15 6 0 0.662853 1.235991 -0.527621 16 1 0 0.636335 -2.212717 0.274462 17 1 0 1.120954 -1.479235 -1.233615 18 1 0 0.921466 2.283280 -0.676512 19 1 0 0.985826 0.906358 -1.565207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443487 0.000000 3 O 1.442131 2.482366 0.000000 4 C 4.649050 4.490033 6.055908 0.000000 5 C 3.811586 3.912622 5.126176 1.406411 0.000000 6 C 3.581364 3.561711 4.893118 2.426392 2.813705 7 C 4.534007 4.298604 5.939545 1.393809 2.428633 8 H 5.664410 5.412748 7.069049 1.089082 2.161954 9 H 4.413260 4.540124 5.611483 2.167150 1.087792 10 H 4.041478 3.972510 5.214518 3.414369 3.902964 11 H 5.458085 5.061866 6.856393 2.157179 3.411384 12 C 2.559284 3.003465 3.835907 2.407964 1.388383 13 C 2.530132 2.987230 3.784909 2.793592 2.442722 14 C 1.777983 2.551586 2.749470 3.785624 2.577169 15 C 1.781196 2.717939 2.639334 4.253089 3.693226 16 H 2.462163 2.808553 3.297197 4.020497 2.755061 17 H 2.379926 3.478278 2.873737 4.512126 3.225244 18 H 2.581603 3.403456 3.079491 5.039447 4.660011 19 H 2.310048 3.559371 2.787540 4.700236 3.941124 6 7 8 9 10 6 C 0.000000 7 C 1.405414 0.000000 8 H 3.413401 2.157033 0.000000 9 H 3.901482 3.412535 2.489076 0.000000 10 H 1.089475 2.170261 4.314477 4.990743 0.000000 11 H 2.161167 1.088581 2.490751 4.307187 2.494675 12 C 2.422728 2.782874 3.393867 2.159076 3.411813 13 C 1.389547 2.415974 3.879551 3.432696 2.150543 14 C 3.641609 4.184157 4.689888 2.891420 4.475706 15 C 2.579279 3.824876 5.340805 4.540349 2.861594 16 H 4.365240 4.651747 4.759026 2.727482 5.260050 17 H 4.356727 4.961175 5.384610 3.371337 5.152190 18 H 2.995443 4.373174 6.121510 5.560319 2.879537 19 H 3.345796 4.479558 5.753569 4.635035 3.714316 11 12 13 14 15 11 H 0.000000 12 C 3.864966 0.000000 13 C 3.399654 1.435251 0.000000 14 C 5.237688 1.505263 2.441177 0.000000 15 C 4.722696 2.382223 1.491404 2.504395 0.000000 16 H 5.658562 2.176881 3.342446 1.100311 3.540851 17 H 6.042988 2.191780 3.025996 1.105118 2.842664 18 H 5.128229 3.411444 2.276322 3.573023 1.088973 19 H 5.443049 2.617077 2.088514 2.545381 1.135586 16 17 18 19 16 H 0.000000 17 H 1.745608 0.000000 18 H 4.604306 3.808763 0.000000 19 H 3.638015 2.412316 1.640072 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 16 0 1.661304 -0.009984 -0.212928 2 8 0 1.271485 -0.147707 -1.595942 3 8 0 3.065902 -0.011683 0.113943 4 6 0 -2.949952 0.580397 -0.250680 5 6 0 -1.869047 1.374120 0.173159 6 6 0 -1.618026 -1.425583 0.048306 7 6 0 -2.800303 -0.799139 -0.381786 8 1 0 -3.893836 1.055421 -0.514377 9 1 0 -1.972782 2.455799 0.223184 10 1 0 -1.510546 -2.507374 -0.023330 11 1 0 -3.579485 -1.391344 -0.858416 12 6 0 -0.671523 0.756661 0.508255 13 6 0 -0.621824 -0.670223 0.654815 14 6 0 0.699877 1.363569 0.378874 15 6 0 0.788614 -1.082205 0.910199 16 1 0 0.703864 2.257863 -0.262146 17 1 0 1.118370 1.708066 1.341928 18 1 0 1.070086 -2.097221 1.186565 19 1 0 1.037464 -0.631931 1.922564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4156957 0.7531076 0.6884082 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 345.9554374598 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.004109 0.011112 -0.000282 Ang= -1.36 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) = -0.579818033503E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 0.9983 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 16 -0.008273044 0.008461138 0.019318344 2 8 0.006455531 0.007087062 0.004019553 3 8 0.000420227 -0.004826339 -0.005625908 4 6 -0.000168979 0.000095318 -0.002398684 5 6 -0.001393465 -0.002318389 -0.003790886 6 6 -0.005832113 0.008542155 -0.017577401 7 6 0.000786845 -0.000448031 0.000377956 8 1 0.000349554 -0.000332202 0.000779099 9 1 0.000913839 -0.000467878 0.003057550 10 1 -0.000118422 -0.000231193 0.001320036 11 1 -0.000637331 0.000517570 -0.001367755 12 6 0.001323729 0.000306781 0.006702346 13 6 0.008598752 -0.005713074 0.032611572 14 6 0.001103926 -0.011084755 -0.019918679 15 6 0.004211340 -0.006125021 -0.031893676 16 1 -0.001016422 -0.000621048 0.002476048 17 1 -0.002823506 -0.005440817 -0.002689666 18 1 -0.005297088 0.004080560 0.017626633 19 1 0.001396627 0.008518162 -0.003026482 ------------------------------------------------------------------- Cartesian Forces: Max 0.032611572 RMS 0.008823806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028289746 RMS 0.008024537 Search for a saddle point. Step number 54 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03413 0.00225 0.01043 0.01433 0.01627 Eigenvalues --- 0.02482 0.02769 0.03018 0.03217 0.03773 Eigenvalues --- 0.05013 0.05664 0.06208 0.07683 0.08876 Eigenvalues --- 0.09362 0.09777 0.10870 0.10949 0.11001 Eigenvalues --- 0.12784 0.13425 0.14089 0.15276 0.15953 Eigenvalues --- 0.16310 0.17348 0.19658 0.20751 0.23208 Eigenvalues --- 0.25272 0.25946 0.26151 0.26419 0.26615 Eigenvalues --- 0.26903 0.27518 0.28152 0.28408 0.35702 Eigenvalues --- 0.39649 0.45489 0.47638 0.51202 0.51816 Eigenvalues --- 0.52872 0.54079 0.67680 0.72089 1.07218 Eigenvalues --- 6.65395 Eigenvectors required to have negative eigenvalues: D2 D5 D39 D36 D3 1 -0.37255 -0.32092 0.30140 0.28458 -0.27079 D40 D37 D30 D6 D1 1 0.26222 0.24540 -0.22922 -0.21917 -0.19294 RFO step: Lambda0=1.349566094D-02 Lambda=-8.64727671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12066092 RMS(Int)= 0.00596706 Iteration 2 RMS(Cart)= 0.00960437 RMS(Int)= 0.00100270 Iteration 3 RMS(Cart)= 0.00005651 RMS(Int)= 0.00100182 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00100182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72780 0.00156 0.00000 0.00087 0.00087 2.72866 R2 2.72523 0.00107 0.00000 -0.00444 -0.00444 2.72079 R3 3.36597 0.00283 0.00000 0.00224 0.00224 3.36822 R4 2.65773 -0.00151 0.00000 -0.00051 -0.00104 2.65669 R5 2.63392 -0.00212 0.00000 0.00242 0.00190 2.63582 R6 2.05807 -0.00003 0.00000 0.00003 0.00003 2.05809 R7 2.05563 -0.00007 0.00000 0.00004 0.00004 2.05567 R8 2.62366 0.00276 0.00000 0.00670 0.00675 2.63042 R9 2.65585 -0.00156 0.00000 -0.00176 -0.00182 2.65403 R10 2.05881 0.00000 0.00000 -0.00217 -0.00217 2.05664 R11 2.62586 0.00165 0.00000 -0.00247 -0.00208 2.62378 R12 2.05712 0.00011 0.00000 -0.00046 -0.00046 2.05666 R13 2.71223 0.02165 0.00000 -0.00426 -0.00359 2.70864 R14 2.84453 0.00206 0.00000 -0.00771 -0.00771 2.83682 R15 2.81834 0.00449 0.00000 -0.00076 -0.00076 2.81759 R16 2.07929 0.00176 0.00000 0.00142 0.00142 2.08071 R17 2.08837 0.00222 0.00000 -0.00482 -0.00482 2.08355 R18 2.05786 0.00026 0.00000 -0.00961 -0.00961 2.04825 R19 2.14595 0.00069 0.00000 0.01903 0.01903 2.16497 A1 2.07154 -0.00053 0.00000 -0.00429 -0.00440 2.06714 A2 1.99806 0.00020 0.00000 0.02123 0.02116 2.01922 A3 1.91088 -0.00136 0.00000 -0.00134 -0.00142 1.90947 A4 2.09950 0.00201 0.00000 0.00368 0.00286 2.10236 A5 2.08622 -0.00120 0.00000 -0.00043 -0.00003 2.08618 A6 2.09668 -0.00070 0.00000 -0.00371 -0.00336 2.09332 A7 2.09642 -0.00260 0.00000 0.00697 0.00656 2.10298 A8 2.07676 0.00554 0.00000 0.00334 0.00270 2.07946 A9 2.10992 -0.00293 0.00000 -0.01097 -0.01129 2.09864 A10 2.10071 -0.00204 0.00000 0.01360 0.01311 2.11382 A11 2.08791 0.00264 0.00000 -0.01571 -0.01532 2.07259 A12 2.09179 -0.00049 0.00000 -0.00005 -0.00040 2.09139 A13 2.09752 0.00050 0.00000 -0.00059 -0.00110 2.09642 A14 2.09761 -0.00002 0.00000 -0.00084 -0.00086 2.09675 A15 2.08706 -0.00039 0.00000 0.00291 0.00289 2.08995 A16 2.09053 -0.00872 0.00000 -0.01474 -0.01453 2.07600 A17 2.19663 -0.01790 0.00000 -0.00446 -0.00612 2.19050 A18 1.95851 0.02829 0.00000 -0.00082 -0.00211 1.95640 A19 2.06126 0.00022 0.00000 0.01949 0.01721 2.07847 A20 2.21753 -0.02257 0.00000 0.04016 0.03677 2.25430 A21 1.90166 0.02599 0.00000 0.00320 -0.00130 1.90036 A22 1.96175 -0.00247 0.00000 -0.00574 -0.00574 1.95601 A23 1.97773 -0.00372 0.00000 0.00838 0.00837 1.98610 A24 1.82653 0.00011 0.00000 0.00989 0.00988 1.83641 A25 1.76103 0.00936 0.00000 -0.00407 -0.00713 1.75390 A26 2.20740 -0.01454 0.00000 0.01846 0.01536 2.22276 A27 1.78859 0.01286 0.00000 -0.06667 -0.06764 1.72095 A28 2.14764 -0.00262 0.00000 0.05780 0.05588 2.20352 A29 1.82386 -0.00101 0.00000 -0.05667 -0.05698 1.76688 A30 1.65760 0.00119 0.00000 -0.00343 -0.00185 1.65575 D1 -1.01509 -0.00297 0.00000 0.04202 0.04274 -0.97235 D2 1.54030 -0.01402 0.00000 0.17329 0.17316 1.71346 D3 -2.89451 -0.00816 0.00000 0.12145 0.12093 -2.77358 D4 2.89256 -0.00099 0.00000 0.02883 0.02951 2.92207 D5 -0.83523 -0.01204 0.00000 0.16011 0.15993 -0.67530 D6 1.01314 -0.00618 0.00000 0.10827 0.10770 1.12084 D7 3.08411 0.00505 0.00000 -0.12070 -0.12127 2.96284 D8 -0.04407 0.00377 0.00000 -0.06503 -0.06516 -0.10924 D9 -0.01488 0.00194 0.00000 -0.10817 -0.10869 -0.12357 D10 3.14012 0.00066 0.00000 -0.05250 -0.05258 3.08754 D11 0.12318 -0.00155 0.00000 0.00149 0.00125 0.12443 D12 -2.97039 -0.00367 0.00000 -0.03430 -0.03460 -3.00499 D13 -3.06127 0.00157 0.00000 -0.01102 -0.01130 -3.07257 D14 0.12834 -0.00055 0.00000 -0.04682 -0.04715 0.08119 D15 -0.19789 0.00171 0.00000 0.06802 0.06743 -0.13045 D16 2.62941 0.01345 0.00000 -0.01407 -0.01431 2.61510 D17 2.95722 0.00042 0.00000 0.12399 0.12326 3.08048 D18 -0.49867 0.01216 0.00000 0.04190 0.04152 -0.45715 D19 3.10729 -0.00204 0.00000 0.03033 0.02973 3.13702 D20 -0.08203 0.00008 0.00000 0.06580 0.06534 -0.01669 D21 0.04586 -0.00359 0.00000 0.06143 0.06111 0.10697 D22 3.13972 -0.00147 0.00000 0.09690 0.09672 -3.04674 D23 -0.28251 0.00772 0.00000 -0.06418 -0.06414 -0.34665 D24 -2.89778 -0.00899 0.00000 -0.21485 -0.21607 -3.11385 D25 2.93883 0.00626 0.00000 -0.03389 -0.03381 2.90501 D26 0.32356 -0.01046 0.00000 -0.18455 -0.18574 0.13782 D27 0.36240 -0.00803 0.00000 -0.00126 -0.00090 0.36150 D28 3.06624 -0.00672 0.00000 0.13379 0.13249 -3.08446 D29 -2.50513 -0.01130 0.00000 0.07054 0.07080 -2.43432 D30 0.19871 -0.00999 0.00000 0.20559 0.20419 0.40291 D31 -0.27003 -0.00458 0.00000 -0.13376 -0.13380 -0.40384 D32 1.79638 -0.00881 0.00000 -0.11917 -0.11920 1.67718 D33 2.57750 0.00135 0.00000 -0.21269 -0.21265 2.36485 D34 -1.63927 -0.00288 0.00000 -0.19809 -0.19805 -1.83733 D35 1.94894 -0.01023 0.00000 0.03840 0.03918 1.98811 D36 -0.63321 0.00586 0.00000 -0.07039 -0.07148 -0.70469 D37 -2.48270 0.00628 0.00000 -0.04977 -0.04849 -2.53119 D38 -0.70500 -0.02081 0.00000 -0.10408 -0.10394 -0.80894 D39 2.99603 -0.00473 0.00000 -0.21286 -0.21459 2.78144 D40 1.14654 -0.00430 0.00000 -0.19224 -0.19160 0.95494 Item Value Threshold Converged? Maximum Force 0.028290 0.000450 NO RMS Force 0.008025 0.000300 NO Maximum Displacement 0.472144 0.001800 NO RMS Displacement 0.122124 0.001200 NO Predicted change in Energy= 3.317569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.586943 0.125643 0.466926 2 8 0 1.207057 0.056929 1.858309 3 8 0 2.984635 0.245875 0.142926 4 6 0 -3.097291 -0.641471 0.110444 5 6 0 -1.949493 -1.348696 -0.288092 6 6 0 -1.790671 1.386499 0.363216 7 6 0 -3.004148 0.693519 0.503687 8 1 0 -4.055235 -1.157214 0.160292 9 1 0 -1.988101 -2.425864 -0.434917 10 1 0 -1.700982 2.429499 0.660802 11 1 0 -3.868194 1.198809 0.930982 12 6 0 -0.742153 -0.667097 -0.411771 13 6 0 -0.735771 0.760849 -0.287571 14 6 0 0.619757 -1.259062 -0.191951 15 6 0 0.646912 1.260599 -0.535623 16 1 0 0.584631 -2.148341 0.456347 17 1 0 1.113318 -1.595756 -1.118608 18 1 0 0.922277 2.269313 -0.821079 19 1 0 0.867908 0.804998 -1.563295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443946 0.000000 3 O 1.439783 2.477503 0.000000 4 C 4.759999 4.697893 6.146402 0.000000 5 C 3.905138 4.067754 5.203273 1.405859 0.000000 6 C 3.606770 3.604085 4.914579 2.425657 2.816153 7 C 4.626224 4.469283 6.016315 1.394816 2.431019 8 H 5.794300 5.661194 7.178351 1.089097 2.161449 9 H 4.483798 4.651040 5.674521 2.170663 1.087814 10 H 4.019426 3.939517 5.195326 3.418103 3.903449 11 H 5.579027 5.284126 6.963503 2.157361 3.414284 12 C 2.612515 3.078457 3.876875 2.412476 1.391956 13 C 2.523441 2.979074 3.780469 2.775193 2.433783 14 C 1.813002 2.506056 2.823052 3.780120 2.572610 15 C 1.782383 2.737424 2.637241 4.249039 3.689311 16 H 2.485104 2.686284 3.404485 3.993352 2.759602 17 H 2.387772 3.406199 2.912885 4.488927 3.183019 18 H 2.587674 3.486382 3.045805 5.049488 4.649853 19 H 2.258392 3.518807 2.775670 4.540537 3.768592 6 7 8 9 10 6 C 0.000000 7 C 1.404450 0.000000 8 H 3.411730 2.155902 0.000000 9 H 3.900014 3.412312 2.497356 0.000000 10 H 1.088325 2.176362 4.319436 4.985738 0.000000 11 H 2.161871 1.088336 2.485919 4.305657 2.506871 12 C 2.432540 2.793914 3.397643 2.155501 3.414480 13 C 1.388444 2.403363 3.859843 3.427124 2.148357 14 C 3.621791 4.174826 4.689350 2.867296 4.440552 15 C 2.601071 3.838226 5.332945 4.532488 2.882770 16 H 4.259792 4.577962 4.753771 2.736845 5.120786 17 H 4.418462 4.982584 5.342457 3.282578 5.223913 18 H 3.089013 4.433389 6.122075 5.537518 3.017137 19 H 3.334311 4.390633 5.573003 4.457409 3.766272 11 12 13 14 15 11 H 0.000000 12 C 3.880299 0.000000 13 C 3.389506 1.433351 0.000000 14 C 5.238684 1.501181 2.434469 0.000000 15 C 4.747729 2.379255 1.491004 2.543136 0.000000 16 H 5.590737 2.169809 3.280284 1.101064 3.550881 17 H 6.068433 2.191986 3.108591 1.102569 2.952317 18 H 5.211939 3.400054 2.304174 3.596769 1.083889 19 H 5.367230 2.466854 2.049684 2.490483 1.145654 16 17 18 19 16 H 0.000000 17 H 1.750813 0.000000 18 H 4.611018 3.881209 0.000000 19 H 3.589068 2.453893 1.642577 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 16 0 1.709078 -0.019899 -0.172551 2 8 0 1.405870 -0.181025 -1.575078 3 8 0 3.090166 -0.016151 0.234337 4 6 0 -3.017444 0.543625 -0.168175 5 6 0 -1.926835 1.362279 0.173611 6 6 0 -1.609199 -1.427455 -0.043673 7 6 0 -2.842562 -0.828472 -0.347835 8 1 0 -3.993141 0.994729 -0.343253 9 1 0 -2.021841 2.445722 0.152107 10 1 0 -1.456239 -2.497105 -0.173685 11 1 0 -3.657564 -1.437101 -0.734899 12 6 0 -0.699151 0.771687 0.459159 13 6 0 -0.621876 -0.656368 0.554987 14 6 0 0.645172 1.395013 0.218733 15 6 0 0.765519 -1.039497 0.944141 16 1 0 0.607053 2.173764 -0.558721 17 1 0 1.069929 1.892607 1.106224 18 1 0 1.069133 -1.977954 1.393509 19 1 0 0.907384 -0.423736 1.899775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4719407 0.7323284 0.6677779 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 345.0090290215 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.014928 0.006022 -0.004124 Ang= 1.90 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) = -0.482180183837E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9986 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 16 -0.019374639 0.000274027 0.026787255 2 8 0.008196131 0.011392251 0.004765765 3 8 -0.000004042 -0.006748289 -0.008314153 4 6 -0.001731223 0.001615429 -0.000634009 5 6 0.005177976 -0.001936397 -0.001228230 6 6 -0.001797727 0.009225564 -0.020759709 7 6 -0.001461116 -0.003205969 -0.000201749 8 1 0.000256100 -0.000467228 0.000687757 9 1 -0.000859701 0.000125150 -0.000199162 10 1 -0.000749552 0.000054019 0.001108298 11 1 0.000077532 0.000079080 0.000486335 12 6 -0.004809259 -0.003566247 0.020256545 13 6 0.006510385 0.002380282 0.021750268 14 6 0.013085287 -0.002812714 -0.027741200 15 6 0.005245494 -0.022688005 -0.029517213 16 1 -0.000771795 0.001234674 0.002774951 17 1 -0.003794356 -0.006768265 -0.002873407 18 1 -0.005439764 0.007703937 0.019528674 19 1 0.002244269 0.014108701 -0.006677018 ------------------------------------------------------------------- Cartesian Forces: Max 0.029517213 RMS 0.010368293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020858838 RMS 0.007212915 Search for a saddle point. Step number 55 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00830 -0.00013 0.01241 0.01348 0.01485 Eigenvalues --- 0.02476 0.02770 0.03019 0.03210 0.03841 Eigenvalues --- 0.05013 0.05684 0.06177 0.07661 0.08925 Eigenvalues --- 0.09320 0.09782 0.10847 0.10937 0.10978 Eigenvalues --- 0.12747 0.13403 0.14019 0.15231 0.15830 Eigenvalues --- 0.16285 0.16986 0.20544 0.20848 0.23141 Eigenvalues --- 0.25262 0.25934 0.26166 0.26424 0.26629 Eigenvalues --- 0.27104 0.27511 0.28154 0.28374 0.35495 Eigenvalues --- 0.39624 0.45511 0.47639 0.51177 0.51767 Eigenvalues --- 0.52855 0.54093 0.67594 0.71817 1.06607 Eigenvalues --- 6.70771 Eigenvectors required to have negative eigenvalues: D36 D37 D35 D18 D2 1 -0.28667 -0.28606 -0.25524 -0.23538 0.23370 D32 D16 D34 D1 D26 1 0.23041 -0.20965 0.20097 0.19839 0.19598 RFO step: Lambda0=2.130760363D-02 Lambda=-1.78456438D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19471685 RMS(Int)= 0.04969214 Iteration 2 RMS(Cart)= 0.08185516 RMS(Int)= 0.00386369 Iteration 3 RMS(Cart)= 0.00410264 RMS(Int)= 0.00155390 Iteration 4 RMS(Cart)= 0.00001852 RMS(Int)= 0.00155385 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72866 0.00189 0.00000 -0.00477 -0.00477 2.72389 R2 2.72079 0.00130 0.00000 -0.00425 -0.00425 2.71655 R3 3.36822 0.00404 0.00000 0.04003 0.04003 3.40824 R4 2.65669 0.00254 0.00000 -0.01671 -0.01726 2.63943 R5 2.63582 -0.00138 0.00000 0.01201 0.01133 2.64715 R6 2.05809 0.00003 0.00000 0.00048 0.00048 2.05857 R7 2.05567 -0.00007 0.00000 0.00100 0.00100 2.05667 R8 2.63042 -0.00068 0.00000 0.01109 0.01118 2.64159 R9 2.65403 0.00125 0.00000 -0.01315 -0.01340 2.64063 R10 2.05664 0.00029 0.00000 0.00286 0.00286 2.05950 R11 2.62378 -0.00286 0.00000 0.01993 0.02039 2.64417 R12 2.05666 0.00017 0.00000 0.00182 0.00182 2.05848 R13 2.70864 0.01339 0.00000 -0.00300 -0.00210 2.70654 R14 2.83682 0.00694 0.00000 0.00677 0.00677 2.84359 R15 2.81759 -0.00821 0.00000 0.00584 0.00584 2.82343 R16 2.08071 0.00066 0.00000 -0.01624 -0.01624 2.06447 R17 2.08355 0.00278 0.00000 0.00919 0.00919 2.09274 R18 2.04825 0.00064 0.00000 -0.00054 -0.00054 2.04772 R19 2.16497 0.00081 0.00000 -0.01947 -0.01947 2.14550 A1 2.06714 0.00086 0.00000 0.00420 0.00407 2.07121 A2 2.01922 -0.00266 0.00000 0.00171 0.00162 2.02084 A3 1.90947 -0.00174 0.00000 0.01222 0.01213 1.92159 A4 2.10236 0.00275 0.00000 -0.00167 -0.00467 2.09769 A5 2.08618 -0.00167 0.00000 0.00330 0.00462 2.09080 A6 2.09332 -0.00090 0.00000 -0.00322 -0.00200 2.09133 A7 2.10298 -0.00212 0.00000 0.00628 0.00630 2.10928 A8 2.07946 0.00380 0.00000 0.00330 0.00023 2.07969 A9 2.09864 -0.00141 0.00000 -0.00453 -0.00451 2.09413 A10 2.11382 0.00014 0.00000 -0.01832 -0.01799 2.09583 A11 2.07259 -0.00162 0.00000 0.02392 0.02227 2.09486 A12 2.09139 0.00199 0.00000 -0.00929 -0.00860 2.08280 A13 2.09642 -0.00052 0.00000 0.00962 0.00650 2.10292 A14 2.09675 0.00043 0.00000 -0.00766 -0.00677 2.08998 A15 2.08995 0.00009 0.00000 -0.00258 -0.00184 2.08811 A16 2.07600 -0.00922 0.00000 0.01806 0.01715 2.09315 A17 2.19050 -0.00113 0.00000 -0.01708 -0.01763 2.17287 A18 1.95640 0.01364 0.00000 -0.01859 -0.01857 1.93783 A19 2.07847 0.00779 0.00000 -0.01017 -0.01673 2.06174 A20 2.25430 -0.00628 0.00000 -0.04976 -0.05340 2.20090 A21 1.90036 -0.00074 0.00000 0.00417 -0.00249 1.89787 A22 1.95601 -0.00208 0.00000 0.04264 0.04262 1.99864 A23 1.98610 -0.00505 0.00000 -0.00306 -0.00308 1.98302 A24 1.83641 0.00041 0.00000 -0.02264 -0.02267 1.81373 A25 1.75390 -0.01767 0.00000 -0.02385 -0.02695 1.72695 A26 2.22276 0.00022 0.00000 -0.03625 -0.03878 2.18398 A27 1.72095 0.02007 0.00000 0.02885 0.02983 1.75078 A28 2.20352 0.00936 0.00000 -0.00191 -0.00606 2.19745 A29 1.76688 0.00279 0.00000 0.03772 0.03772 1.80460 A30 1.65575 -0.00419 0.00000 0.05694 0.05741 1.71316 D1 -0.97235 -0.00591 0.00000 0.12258 0.12136 -0.85099 D2 1.71346 -0.02086 0.00000 -0.00397 -0.00244 1.71103 D3 -2.77358 -0.00982 0.00000 0.08172 0.08150 -2.69209 D4 2.92207 -0.00259 0.00000 0.10128 0.10000 3.02208 D5 -0.67530 -0.01753 0.00000 -0.02527 -0.02379 -0.69909 D6 1.12084 -0.00650 0.00000 0.06042 0.06014 1.18098 D7 2.96284 0.00779 0.00000 0.23563 0.23548 -3.08487 D8 -0.10924 0.00337 0.00000 0.15266 0.15229 0.04306 D9 -0.12357 0.00408 0.00000 0.26893 0.26856 0.14499 D10 3.08754 -0.00034 0.00000 0.18596 0.18537 -3.01027 D11 0.12443 -0.00262 0.00000 -0.03821 -0.03888 0.08555 D12 -3.00499 -0.00248 0.00000 0.02114 0.02006 -2.98493 D13 -3.07257 0.00108 0.00000 -0.07144 -0.07177 3.13885 D14 0.08119 0.00123 0.00000 -0.01209 -0.01282 0.06837 D15 -0.13045 0.00334 0.00000 -0.10770 -0.10804 -0.23849 D16 2.61510 0.01651 0.00000 -0.16675 -0.16757 2.44753 D17 3.08048 -0.00104 0.00000 -0.19090 -0.19093 2.88955 D18 -0.45715 0.01214 0.00000 -0.24996 -0.25046 -0.70761 D19 3.13702 0.00176 0.00000 -0.15991 -0.16109 2.97593 D20 -0.01669 0.00162 0.00000 -0.21907 -0.22001 -0.23670 D21 0.10697 -0.00352 0.00000 -0.12131 -0.12247 -0.01550 D22 -3.04674 -0.00366 0.00000 -0.18046 -0.18138 3.05506 D23 -0.34665 0.00768 0.00000 0.17113 0.17096 -0.17569 D24 -3.11385 0.00471 0.00000 0.37109 0.36870 -2.74516 D25 2.90501 0.00259 0.00000 0.20986 0.20994 3.11495 D26 0.13782 -0.00039 0.00000 0.40982 0.40767 0.54549 D27 0.36150 -0.00827 0.00000 -0.05693 -0.05676 0.30474 D28 -3.08446 -0.00742 0.00000 -0.22996 -0.23258 2.96615 D29 -2.43432 -0.01734 0.00000 -0.00437 -0.00354 -2.43787 D30 0.40291 -0.01649 0.00000 -0.17741 -0.17936 0.22355 D31 -0.40384 -0.00668 0.00000 0.41239 0.41214 0.00831 D32 1.67718 -0.01126 0.00000 0.41191 0.41168 2.08885 D33 2.36485 0.00149 0.00000 0.36400 0.36423 2.72907 D34 -1.83733 -0.00310 0.00000 0.36351 0.36376 -1.47356 D35 1.98811 -0.01372 0.00000 -0.16400 -0.16329 1.82482 D36 -0.70469 0.00418 0.00000 -0.02704 -0.02616 -0.73085 D37 -2.53119 0.00366 0.00000 -0.13097 -0.13069 -2.66188 D38 -0.80894 -0.01809 0.00000 0.02116 0.02062 -0.78832 D39 2.78144 -0.00018 0.00000 0.15812 0.15775 2.93920 D40 0.95494 -0.00070 0.00000 0.05419 0.05323 1.00817 Item Value Threshold Converged? Maximum Force 0.020859 0.000450 NO RMS Force 0.007213 0.000300 NO Maximum Displacement 0.951226 0.001800 NO RMS Displacement 0.254429 0.001200 NO Predicted change in Energy= 3.949302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.411971 0.086354 0.608063 2 8 0 0.734882 -0.014315 1.876571 3 8 0 2.843145 0.221118 0.598938 4 6 0 -3.016987 -0.667109 0.329226 5 6 0 -1.949964 -1.359846 -0.247336 6 6 0 -1.787126 1.420523 0.154836 7 6 0 -2.913511 0.708124 0.574791 8 1 0 -3.898784 -1.212333 0.663660 9 1 0 -2.037367 -2.416928 -0.491116 10 1 0 -1.777874 2.509004 0.208444 11 1 0 -3.685027 1.213160 1.154687 12 6 0 -0.764074 -0.674319 -0.526190 13 6 0 -0.743298 0.757528 -0.499926 14 6 0 0.615413 -1.238273 -0.318155 15 6 0 0.675186 1.218679 -0.586858 16 1 0 0.633913 -2.258591 0.071837 17 1 0 1.215385 -1.297230 -1.247113 18 1 0 1.002848 2.235866 -0.766213 19 1 0 1.042669 0.757617 -1.557117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441422 0.000000 3 O 1.437534 2.476398 0.000000 4 C 4.501236 4.110588 5.933198 0.000000 5 C 3.758431 3.678292 5.117570 1.396727 0.000000 6 C 3.495660 3.373967 4.803666 2.429234 2.814020 7 C 4.370068 3.940472 5.777270 1.400813 2.425039 8 H 5.467522 4.937334 6.892937 1.089349 2.156287 9 H 4.401426 4.366217 5.653928 2.166676 1.088344 10 H 4.025424 3.932395 5.171143 3.411405 3.899403 11 H 5.248607 4.643642 6.626465 2.159415 3.405359 12 C 2.569109 2.907874 3.883265 2.409856 1.397871 13 C 2.514617 2.903187 3.789171 2.808335 2.450126 14 C 1.801949 2.515784 2.816677 3.733586 2.569233 15 C 1.803565 2.755416 2.664824 4.245885 3.695331 16 H 2.528177 2.881672 3.362663 3.991007 2.754276 17 H 2.322634 3.410888 2.891866 4.560139 3.320077 18 H 2.583876 3.481297 3.051153 5.078024 4.681610 19 H 2.296733 3.532821 2.859741 4.697759 3.892946 6 7 8 9 10 6 C 0.000000 7 C 1.397361 0.000000 8 H 3.413200 2.160282 0.000000 9 H 3.899475 3.416100 2.499886 0.000000 10 H 1.089839 2.160335 4.307415 4.982121 0.000000 11 H 2.155164 1.089301 2.483911 4.312887 2.492352 12 C 2.428744 2.782695 3.395823 2.158516 3.420676 13 C 1.399232 2.422247 3.897611 3.428099 2.154020 14 C 3.614569 4.127847 4.619807 2.907987 4.477412 15 C 2.579502 3.806421 5.328678 4.537042 2.883565 16 H 4.405020 4.651729 4.689377 2.734543 5.344656 17 H 4.285640 4.938478 5.460127 3.522166 5.056250 18 H 3.049110 4.412500 6.161218 5.564807 2.959219 19 H 3.373124 4.494313 5.764591 4.549804 3.760322 11 12 13 14 15 11 H 0.000000 12 C 3.862628 0.000000 13 C 3.405747 1.432239 0.000000 14 C 5.164550 1.504761 2.421231 0.000000 15 C 4.695153 2.378779 1.494093 2.472324 0.000000 16 H 5.646137 2.195888 3.364610 1.092468 3.539349 17 H 6.007058 2.196817 2.935432 1.107432 2.656605 18 H 5.168362 3.413034 2.303350 3.524273 1.083605 19 H 5.469233 2.525386 2.075411 2.387708 1.135352 16 17 18 19 16 H 0.000000 17 H 1.732616 0.000000 18 H 4.586784 3.572002 0.000000 19 H 3.452259 2.085265 1.677001 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 16 0 1.612638 -0.004716 -0.254372 2 8 0 1.026725 -0.058905 -1.570224 3 8 0 3.043632 -0.068905 -0.133375 4 6 0 -2.852118 0.557854 -0.357324 5 6 0 -1.859647 1.353276 0.219869 6 6 0 -1.553377 -1.441766 0.107402 7 6 0 -2.674361 -0.828006 -0.457675 8 1 0 -3.728757 1.025386 -0.804088 9 1 0 -2.008149 2.423426 0.351084 10 1 0 -1.495387 -2.528655 0.162696 11 1 0 -3.379859 -1.422900 -1.036424 12 6 0 -0.670138 0.755565 0.646311 13 6 0 -0.588523 -0.669530 0.763573 14 6 0 0.696474 1.362739 0.478929 15 6 0 0.837572 -1.051369 0.993281 16 1 0 0.701443 2.340649 -0.008057 17 1 0 1.223841 1.539351 1.436581 18 1 0 1.192843 -2.029698 1.294703 19 1 0 1.113682 -0.482210 1.936067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3307736 0.7839192 0.7251284 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 347.5822050551 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 -0.021407 -0.015798 0.000726 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.375528413852E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9989 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 16 -0.022750514 0.002219037 0.018507154 2 8 0.007695164 0.011710712 0.009108043 3 8 0.002677544 -0.005570680 -0.007940868 4 6 -0.000064538 0.002149684 0.000342277 5 6 0.000981961 -0.003509461 -0.008385162 6 6 -0.006214691 0.008857819 -0.025138368 7 6 -0.000347438 -0.002077178 0.002005712 8 1 -0.000835472 0.000230773 -0.002165490 9 1 0.001506729 -0.001151563 0.005475299 10 1 0.002609111 -0.000305506 0.005716031 11 1 -0.001138221 0.000638915 -0.002105063 12 6 0.003239723 0.002397485 0.017698461 13 6 0.005099073 -0.002908195 0.031176123 14 6 0.012667457 -0.008723233 -0.029532080 15 6 0.006824532 -0.014175105 -0.023029677 16 1 -0.002294211 0.000234521 0.006647855 17 1 -0.004692677 -0.009946907 -0.006992879 18 1 -0.008382685 0.005802864 0.014786128 19 1 0.003419153 0.014126018 -0.006173499 ------------------------------------------------------------------- Cartesian Forces: Max 0.031176123 RMS 0.010420874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026834792 RMS 0.008546178 Search for a saddle point. Step number 56 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 53 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00298 0.00233 0.01114 0.01340 0.01548 Eigenvalues --- 0.02465 0.02722 0.03008 0.03120 0.03627 Eigenvalues --- 0.04575 0.05346 0.06037 0.07728 0.08911 Eigenvalues --- 0.09343 0.09841 0.10824 0.10919 0.10981 Eigenvalues --- 0.12756 0.13422 0.14110 0.15132 0.15928 Eigenvalues --- 0.16376 0.17126 0.20341 0.21014 0.23224 Eigenvalues --- 0.25281 0.25928 0.26149 0.26418 0.26612 Eigenvalues --- 0.27250 0.27538 0.28150 0.28428 0.35537 Eigenvalues --- 0.39731 0.45620 0.47646 0.51241 0.51908 Eigenvalues --- 0.52845 0.54018 0.67552 0.71752 1.14016 Eigenvalues --- 6.60581 Eigenvectors required to have negative eigenvalues: D5 D27 D14 D23 D6 1 0.29356 -0.27021 -0.25738 0.24751 0.23999 D2 D13 D10 D9 D25 1 0.23765 -0.22217 0.21294 0.20370 0.20171 RFO step: Lambda0=1.018701268D-03 Lambda=-2.99828468D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12513221 RMS(Int)= 0.02123659 Iteration 2 RMS(Cart)= 0.04109605 RMS(Int)= 0.00326453 Iteration 3 RMS(Cart)= 0.00100185 RMS(Int)= 0.00320002 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00320002 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00320002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72389 0.00358 0.00000 0.01347 0.01347 2.73736 R2 2.71655 0.00219 0.00000 0.00994 0.00994 2.72649 R3 3.40824 0.00273 0.00000 0.03350 0.03350 3.44175 R4 2.63943 0.00175 0.00000 0.01170 0.01157 2.65100 R5 2.64715 -0.00245 0.00000 -0.01316 -0.01266 2.63449 R6 2.05857 -0.00010 0.00000 0.00080 0.00080 2.05938 R7 2.05667 -0.00023 0.00000 0.00144 0.00144 2.05811 R8 2.64159 0.00212 0.00000 -0.00680 -0.00735 2.63424 R9 2.64063 -0.00083 0.00000 0.01036 0.01097 2.65160 R10 2.05950 0.00000 0.00000 -0.00773 -0.00773 2.05176 R11 2.64417 -0.00234 0.00000 -0.02639 -0.02632 2.61785 R12 2.05848 -0.00002 0.00000 0.00103 0.00103 2.05951 R13 2.70654 0.02006 0.00000 0.01183 0.01136 2.71789 R14 2.84359 0.00799 0.00000 0.02370 0.02370 2.86729 R15 2.82343 -0.00593 0.00000 -0.01440 -0.01440 2.80903 R16 2.06447 0.00212 0.00000 0.02040 0.02040 2.08486 R17 2.09274 0.00385 0.00000 0.01002 0.01002 2.10277 R18 2.04772 0.00047 0.00000 -0.00614 -0.00614 2.04158 R19 2.14550 0.00065 0.00000 0.00786 0.00786 2.15336 A1 2.07121 -0.00037 0.00000 -0.01222 -0.01428 2.05693 A2 2.02084 0.00055 0.00000 -0.02398 -0.02528 1.99557 A3 1.92159 -0.00439 0.00000 -0.03134 -0.03271 1.88888 A4 2.09769 0.00311 0.00000 0.02035 0.01691 2.11460 A5 2.09080 -0.00169 0.00000 -0.01269 -0.01108 2.07972 A6 2.09133 -0.00103 0.00000 -0.00962 -0.00839 2.08294 A7 2.10928 -0.00391 0.00000 -0.02247 -0.02009 2.08919 A8 2.07969 0.00649 0.00000 0.02844 0.02370 2.10340 A9 2.09413 -0.00261 0.00000 -0.00588 -0.00355 2.09058 A10 2.09583 0.00019 0.00000 0.02717 0.02875 2.12458 A11 2.09486 -0.00034 0.00000 -0.03870 -0.04265 2.05221 A12 2.08280 0.00074 0.00000 0.01956 0.02033 2.10313 A13 2.10292 -0.00108 0.00000 0.00097 -0.00214 2.10078 A14 2.08998 0.00073 0.00000 -0.00099 0.00018 2.09016 A15 2.08811 0.00046 0.00000 0.00202 0.00338 2.09148 A16 2.09315 -0.01464 0.00000 -0.05571 -0.06125 2.03190 A17 2.17287 -0.00819 0.00000 0.01164 0.01417 2.18704 A18 1.93783 0.02683 0.00000 0.02903 0.03227 1.97010 A19 2.06174 0.00792 0.00000 0.10878 0.09790 2.15964 A20 2.20090 -0.01767 0.00000 -0.02233 -0.03122 2.16968 A21 1.89787 0.01235 0.00000 0.02515 0.01958 1.91744 A22 1.99864 -0.00421 0.00000 -0.05485 -0.05615 1.94249 A23 1.98302 -0.00636 0.00000 -0.04802 -0.04933 1.93369 A24 1.81373 0.00118 0.00000 0.01211 0.00948 1.82322 A25 1.72695 -0.00811 0.00000 -0.01613 -0.01635 1.71060 A26 2.18398 -0.00587 0.00000 -0.03693 -0.03716 2.14682 A27 1.75078 0.01995 0.00000 0.01719 0.01663 1.76741 A28 2.19745 0.00457 0.00000 0.06862 0.06907 2.26653 A29 1.80460 0.00095 0.00000 -0.05818 -0.05763 1.74696 A30 1.71316 -0.00374 0.00000 0.00887 0.00992 1.72308 D1 -0.85099 -0.00814 0.00000 -0.14881 -0.14813 -0.99911 D2 1.71103 -0.02014 0.00000 -0.09810 -0.09777 1.61325 D3 -2.69209 -0.01151 0.00000 -0.08830 -0.08785 -2.77994 D4 3.02208 -0.00321 0.00000 -0.06834 -0.06863 2.95345 D5 -0.69909 -0.01521 0.00000 -0.01763 -0.01828 -0.71737 D6 1.18098 -0.00658 0.00000 -0.00783 -0.00835 1.17262 D7 -3.08487 0.00649 0.00000 0.05133 0.04694 -3.03792 D8 0.04306 0.00366 0.00000 0.05844 0.05357 0.09663 D9 0.14499 0.00151 0.00000 0.07742 0.07627 0.22126 D10 -3.01027 -0.00131 0.00000 0.08454 0.08289 -2.92738 D11 0.08555 -0.00178 0.00000 -0.12779 -0.12782 -0.04226 D12 -2.98493 -0.00364 0.00000 -0.16047 -0.15690 3.14136 D13 3.13885 0.00316 0.00000 -0.15405 -0.15732 2.98153 D14 0.06837 0.00130 0.00000 -0.18673 -0.18641 -0.11804 D15 -0.23849 0.00327 0.00000 0.15522 0.15113 -0.08736 D16 2.44753 0.02073 0.00000 0.12055 0.11992 2.56745 D17 2.88955 0.00046 0.00000 0.16214 0.15763 3.04718 D18 -0.70761 0.01792 0.00000 0.12747 0.12642 -0.58119 D19 2.97593 0.00148 0.00000 0.05794 0.06358 3.03951 D20 -0.23670 0.00334 0.00000 0.09046 0.09256 -0.14414 D21 -0.01550 -0.00315 0.00000 -0.00552 -0.00023 -0.01572 D22 3.05506 -0.00129 0.00000 0.02700 0.02875 3.08381 D23 -0.17569 0.00640 0.00000 0.19081 0.19729 0.02161 D24 -2.74516 -0.00370 0.00000 -0.06043 -0.05874 -2.80389 D25 3.11495 0.00185 0.00000 0.12712 0.13349 -3.03474 D26 0.54549 -0.00825 0.00000 -0.12412 -0.12254 0.42294 D27 0.30474 -0.00785 0.00000 -0.27089 -0.27504 0.02970 D28 2.96615 -0.00858 0.00000 -0.08062 -0.07137 2.89478 D29 -2.43787 -0.01615 0.00000 -0.23973 -0.24683 -2.68469 D30 0.22355 -0.01687 0.00000 -0.04945 -0.04315 0.18039 D31 0.00831 -0.00923 0.00000 -0.06777 -0.06874 -0.06044 D32 2.08885 -0.01571 0.00000 -0.12990 -0.12874 1.96011 D33 2.72907 -0.00168 0.00000 -0.11879 -0.11995 2.60912 D34 -1.47356 -0.00816 0.00000 -0.18092 -0.17995 -1.65352 D35 1.82482 -0.01286 0.00000 0.31737 0.31391 2.13873 D36 -0.73085 0.00424 0.00000 0.31618 0.31227 -0.41858 D37 -2.66188 0.00603 0.00000 0.31833 0.31560 -2.34628 D38 -0.78832 -0.02204 0.00000 0.06062 0.06389 -0.72443 D39 2.93920 -0.00494 0.00000 0.05943 0.06225 3.00145 D40 1.00817 -0.00315 0.00000 0.06157 0.06558 1.07375 Item Value Threshold Converged? Maximum Force 0.026835 0.000450 NO RMS Force 0.008546 0.000300 NO Maximum Displacement 0.525754 0.001800 NO RMS Displacement 0.143400 0.001200 NO Predicted change in Energy=-2.347241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.443715 0.002411 0.592862 2 8 0 0.879402 -0.123504 1.921016 3 8 0 2.873404 0.160313 0.480083 4 6 0 -2.992527 -0.647718 0.362018 5 6 0 -1.903501 -1.354433 -0.169546 6 6 0 -1.832085 1.464055 0.072231 7 6 0 -2.971536 0.742793 0.459919 8 1 0 -3.820245 -1.201776 0.804186 9 1 0 -1.981959 -2.429509 -0.325121 10 1 0 -1.823446 2.549549 0.050453 11 1 0 -3.830385 1.268750 0.876470 12 6 0 -0.725589 -0.690060 -0.507646 13 6 0 -0.741520 0.742921 -0.385711 14 6 0 0.670837 -1.275081 -0.407905 15 6 0 0.647067 1.270201 -0.444045 16 1 0 0.650714 -2.287805 0.029324 17 1 0 1.112501 -1.417728 -1.419224 18 1 0 0.998641 2.290181 -0.500677 19 1 0 0.947912 0.925470 -1.487661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448550 0.000000 3 O 1.442797 2.476466 0.000000 4 C 4.489566 4.206793 5.922499 0.000000 5 C 3.691361 3.691908 5.053246 1.402848 0.000000 6 C 3.624683 3.645615 4.899766 2.426971 2.829740 7 C 4.478871 4.208919 5.873927 1.394111 2.436243 8 H 5.404073 4.949411 6.838514 1.089775 2.155311 9 H 4.300253 4.306992 5.561482 2.160598 1.089104 10 H 4.178093 4.236697 5.287100 3.418529 3.910995 11 H 5.431407 5.021110 6.806361 2.153954 3.418789 12 C 2.529134 2.965701 3.827728 2.428397 1.393980 13 C 2.506236 2.949419 3.762541 2.749547 2.407451 14 C 1.797459 2.606435 2.774920 3.795603 2.586567 15 C 1.821295 2.754978 2.653759 4.192231 3.670075 16 H 2.488275 2.883574 3.337187 4.009211 2.726674 17 H 2.484952 3.589785 3.032880 4.540594 3.265267 18 H 2.574454 3.421212 3.002160 5.030399 4.670684 19 H 2.329471 3.567088 2.857447 4.628530 3.881487 6 7 8 9 10 6 C 0.000000 7 C 1.403165 0.000000 8 H 3.405171 2.149459 0.000000 9 H 3.916656 3.414535 2.482330 0.000000 10 H 1.085747 2.179482 4.315989 4.995719 0.000000 11 H 2.162903 1.089847 2.471604 4.305534 2.520031 12 C 2.490141 2.834348 3.399949 2.153477 3.465809 13 C 1.385307 2.384966 3.830959 3.406857 2.150513 14 C 3.741392 4.253448 4.652350 2.894285 4.589045 15 C 2.539747 3.766909 5.256009 4.540240 2.825720 16 H 4.499176 4.742429 4.665764 2.660203 5.433407 17 H 4.381746 4.987824 5.414995 3.434595 5.149662 18 H 3.003950 4.368004 6.092462 5.584825 2.887072 19 H 3.232912 4.380470 5.702023 4.603426 3.561439 11 12 13 14 15 11 H 0.000000 12 C 3.923324 0.000000 13 C 3.377970 1.438248 0.000000 14 C 5.327448 1.517302 2.463246 0.000000 15 C 4.668120 2.393920 1.486473 2.545649 0.000000 16 H 5.783337 2.176083 3.360933 1.103261 3.589359 17 H 6.076142 2.176936 3.028853 1.112736 2.896992 18 H 5.124387 3.443088 2.331392 3.581502 1.080357 19 H 5.342198 2.524079 2.025290 2.466793 1.139509 16 17 18 19 16 H 0.000000 17 H 1.751734 0.000000 18 H 4.621678 3.821686 0.000000 19 H 3.565769 2.349968 1.684977 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 16 0 1.621551 0.009263 -0.241153 2 8 0 1.155810 0.080316 -1.610947 3 8 0 3.039476 -0.136840 -0.017985 4 6 0 -2.821105 0.645349 -0.361151 5 6 0 -1.775527 1.377822 0.220426 6 6 0 -1.680357 -1.447561 0.095587 7 6 0 -2.789925 -0.747801 -0.402475 8 1 0 -3.615417 1.177491 -0.884126 9 1 0 -1.867551 2.457743 0.327433 10 1 0 -1.670939 -2.531317 0.160625 11 1 0 -3.614774 -1.293992 -0.859712 12 6 0 -0.624095 0.733165 0.669648 13 6 0 -0.627881 -0.703549 0.603343 14 6 0 0.774591 1.320935 0.649371 15 6 0 0.753860 -1.221079 0.783779 16 1 0 0.784325 2.315687 0.172341 17 1 0 1.140638 1.505232 1.683888 18 1 0 1.102591 -2.236266 0.906056 19 1 0 0.976654 -0.834309 1.832232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3121867 0.7748456 0.7075196 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 346.2220892790 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999218 -0.036339 0.005506 0.014585 Ang= -4.53 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) = -0.527584554284E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9985 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 16 -0.004883005 0.012703340 0.007267627 2 8 0.005299723 0.003181486 -0.003382623 3 8 -0.001123982 -0.006812717 -0.005904785 4 6 0.000484615 0.000040572 0.001482338 5 6 0.001768634 -0.007340016 -0.008281272 6 6 -0.010007431 -0.003369213 -0.014340834 7 6 -0.001735967 0.001796476 0.000912866 8 1 -0.002551878 -0.000630508 -0.004957975 9 1 0.000970355 -0.001122930 0.003915040 10 1 0.001036404 0.000675890 0.005550065 11 1 0.000272434 0.000401892 -0.000052240 12 6 -0.003546688 0.009126468 0.027007920 13 6 0.010739850 0.005031815 0.012500229 14 6 -0.011589536 -0.003390910 -0.015128396 15 6 0.014734994 -0.031115078 -0.026630915 16 1 0.001638023 0.001354810 0.001627988 17 1 0.001456483 -0.000001633 0.005641209 18 1 -0.010722282 0.004925561 0.015279885 19 1 0.007759254 0.014544694 -0.002506127 ------------------------------------------------------------------- Cartesian Forces: Max 0.031115078 RMS 0.009353960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013773835 RMS 0.004888742 Search for a saddle point. Step number 57 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00672 0.00783 0.01233 0.01384 0.02123 Eigenvalues --- 0.02499 0.02736 0.03020 0.03138 0.03637 Eigenvalues --- 0.04502 0.05364 0.06035 0.07705 0.08880 Eigenvalues --- 0.09254 0.09899 0.10851 0.10931 0.10996 Eigenvalues --- 0.12869 0.13495 0.14336 0.15226 0.15818 Eigenvalues --- 0.16337 0.16639 0.20536 0.22171 0.23213 Eigenvalues --- 0.25289 0.25953 0.26153 0.26432 0.26650 Eigenvalues --- 0.27484 0.27940 0.28150 0.28517 0.35417 Eigenvalues --- 0.39739 0.45863 0.47664 0.51274 0.52134 Eigenvalues --- 0.53084 0.54177 0.67658 0.71698 1.12488 Eigenvalues --- 6.73634 Eigenvectors required to have negative eigenvalues: D5 D2 D36 D39 D6 1 0.34758 0.33634 -0.31638 -0.28482 0.24217 D3 D37 D18 D16 D40 1 0.23092 -0.22369 -0.20792 -0.19574 -0.19213 RFO step: Lambda0=2.432501472D-02 Lambda=-1.09195408D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16105498 RMS(Int)= 0.02357610 Iteration 2 RMS(Cart)= 0.03041408 RMS(Int)= 0.00215158 Iteration 3 RMS(Cart)= 0.00099568 RMS(Int)= 0.00203955 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00203955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73736 -0.00544 0.00000 0.00350 0.00350 2.74086 R2 2.72649 -0.00140 0.00000 -0.00372 -0.00372 2.72277 R3 3.44175 -0.00777 0.00000 -0.00546 -0.00546 3.43628 R4 2.65100 -0.00093 0.00000 -0.01130 -0.01150 2.63950 R5 2.63449 0.00055 0.00000 0.00976 0.01070 2.64519 R6 2.05938 0.00025 0.00000 -0.00112 -0.00112 2.05825 R7 2.05811 0.00048 0.00000 -0.00159 -0.00159 2.05652 R8 2.63424 0.00025 0.00000 0.01662 0.01542 2.64966 R9 2.65160 0.00183 0.00000 -0.01626 -0.01512 2.63648 R10 2.05176 0.00057 0.00000 0.00349 0.00349 2.05526 R11 2.61785 0.00629 0.00000 0.01534 0.01556 2.63341 R12 2.05951 -0.00004 0.00000 -0.00124 -0.00124 2.05827 R13 2.71789 0.00036 0.00000 0.00652 0.00564 2.72353 R14 2.86729 -0.00755 0.00000 -0.00600 -0.00600 2.86128 R15 2.80903 0.01005 0.00000 -0.00979 -0.00979 2.79924 R16 2.08486 -0.00063 0.00000 0.00163 0.00163 2.08649 R17 2.10277 -0.00455 0.00000 -0.01046 -0.01046 2.09231 R18 2.04158 0.00036 0.00000 -0.00273 -0.00273 2.03885 R19 2.15336 -0.00006 0.00000 0.02258 0.02258 2.17595 A1 2.05693 -0.00024 0.00000 -0.01013 -0.01024 2.04669 A2 1.99557 0.00111 0.00000 0.04329 0.04322 2.03878 A3 1.88888 0.00365 0.00000 -0.01225 -0.01232 1.87656 A4 2.11460 -0.00186 0.00000 -0.00484 -0.00841 2.10618 A5 2.07972 0.00030 0.00000 0.01109 0.01290 2.09262 A6 2.08294 0.00168 0.00000 -0.00488 -0.00327 2.07966 A7 2.08919 0.00024 0.00000 0.00871 0.01123 2.10042 A8 2.10340 -0.00146 0.00000 -0.00264 -0.00878 2.09462 A9 2.09058 0.00122 0.00000 -0.00638 -0.00397 2.08660 A10 2.12458 -0.00398 0.00000 0.01137 0.01256 2.13714 A11 2.05221 0.00560 0.00000 0.02405 0.02077 2.07298 A12 2.10313 -0.00157 0.00000 -0.03188 -0.03076 2.07237 A13 2.10078 0.00069 0.00000 -0.00376 -0.00587 2.09492 A14 2.09016 0.00012 0.00000 -0.00536 -0.00443 2.08573 A15 2.09148 -0.00078 0.00000 0.00831 0.00923 2.10071 A16 2.03190 0.00961 0.00000 0.00628 -0.00044 2.03146 A17 2.18704 -0.00654 0.00000 -0.02414 -0.02132 2.16572 A18 1.97010 -0.00113 0.00000 0.02991 0.03344 2.00354 A19 2.15964 -0.01249 0.00000 -0.03172 -0.03649 2.12315 A20 2.16968 0.00647 0.00000 0.05930 0.06059 2.23026 A21 1.91744 0.00700 0.00000 -0.04197 -0.03958 1.87786 A22 1.94249 0.00230 0.00000 -0.02191 -0.02190 1.92059 A23 1.93369 0.00682 0.00000 0.02437 0.02438 1.95807 A24 1.82322 -0.00133 0.00000 0.03289 0.03291 1.85613 A25 1.71060 0.01264 0.00000 -0.01425 -0.02075 1.68985 A26 2.14682 -0.00218 0.00000 0.05664 0.05012 2.19694 A27 1.76741 0.00151 0.00000 0.00221 0.00282 1.77023 A28 2.26653 -0.01377 0.00000 0.06583 0.06013 2.32665 A29 1.74696 0.00709 0.00000 -0.01346 -0.01189 1.73508 A30 1.72308 -0.00146 0.00000 -0.14716 -0.14376 1.57932 D1 -0.99911 0.00287 0.00000 0.09280 0.09264 -0.90647 D2 1.61325 -0.00608 0.00000 0.27024 0.27090 1.88415 D3 -2.77994 -0.00772 0.00000 0.10967 0.10925 -2.67069 D4 2.95345 -0.00120 0.00000 0.08029 0.08008 3.03353 D5 -0.71737 -0.01015 0.00000 0.25773 0.25833 -0.45904 D6 1.17262 -0.01178 0.00000 0.09716 0.09669 1.26932 D7 -3.03792 -0.00116 0.00000 0.14470 0.14364 -2.89428 D8 0.09663 -0.00181 0.00000 0.09266 0.09068 0.18730 D9 0.22126 -0.00245 0.00000 0.13150 0.13113 0.35239 D10 -2.92738 -0.00311 0.00000 0.07946 0.07816 -2.84921 D11 -0.04226 0.00145 0.00000 0.09108 0.09050 0.04823 D12 3.14136 0.00048 0.00000 0.11283 0.11316 -3.02867 D13 2.98153 0.00266 0.00000 0.10536 0.10399 3.08552 D14 -0.11804 0.00169 0.00000 0.12711 0.12666 0.00862 D15 -0.08736 0.00012 0.00000 -0.23076 -0.23120 -0.31856 D16 2.56745 0.00496 0.00000 -0.19267 -0.19286 2.37459 D17 3.04718 -0.00053 0.00000 -0.28278 -0.28369 2.76350 D18 -0.58119 0.00430 0.00000 -0.24469 -0.24535 -0.82653 D19 3.03951 0.00034 0.00000 -0.07278 -0.07142 2.96809 D20 -0.14414 0.00133 0.00000 -0.09488 -0.09462 -0.23876 D21 -0.01572 -0.00017 0.00000 -0.11792 -0.11725 -0.13298 D22 3.08381 0.00082 0.00000 -0.14001 -0.14045 2.94336 D23 0.02161 -0.00116 0.00000 -0.03348 -0.03315 -0.01154 D24 -2.80389 -0.00648 0.00000 0.03464 0.03501 -2.76888 D25 -3.03474 -0.00153 0.00000 -0.08023 -0.07939 -3.11413 D26 0.42294 -0.00685 0.00000 -0.01211 -0.01123 0.41171 D27 0.02970 0.00119 0.00000 0.20662 0.20525 0.23495 D28 2.89478 0.00634 0.00000 0.16331 0.16573 3.06051 D29 -2.68469 -0.00108 0.00000 0.18739 0.18470 -2.50000 D30 0.18039 0.00407 0.00000 0.14407 0.14517 0.32556 D31 -0.06044 -0.00633 0.00000 -0.20019 -0.19922 -0.25966 D32 1.96011 -0.00238 0.00000 -0.15794 -0.15699 1.80312 D33 2.60912 0.00101 0.00000 -0.16830 -0.16925 2.43987 D34 -1.65352 0.00497 0.00000 -0.12605 -0.12702 -1.78053 D35 2.13873 0.00360 0.00000 -0.16880 -0.16865 1.97008 D36 -0.41858 0.00705 0.00000 -0.35740 -0.36005 -0.77864 D37 -2.34628 0.00919 0.00000 -0.17208 -0.17208 -2.51836 D38 -0.72443 0.00205 0.00000 -0.10753 -0.10572 -0.83014 D39 3.00145 0.00550 0.00000 -0.29614 -0.29712 2.70432 D40 1.07375 0.00765 0.00000 -0.11082 -0.10915 0.96460 Item Value Threshold Converged? Maximum Force 0.013774 0.000450 NO RMS Force 0.004889 0.000300 NO Maximum Displacement 0.801138 0.001800 NO RMS Displacement 0.176125 0.001200 NO Predicted change in Energy= 1.430670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.408173 0.091137 0.619197 2 8 0 0.804573 -0.011453 1.934038 3 8 0 2.835946 0.275649 0.560885 4 6 0 -2.975978 -0.676864 0.316750 5 6 0 -1.923128 -1.319767 -0.338330 6 6 0 -1.826987 1.447287 0.148436 7 6 0 -2.917889 0.695570 0.585854 8 1 0 -3.807622 -1.259981 0.710015 9 1 0 -2.059053 -2.318334 -0.749065 10 1 0 -1.811177 2.533818 0.193842 11 1 0 -3.698200 1.157348 1.189351 12 6 0 -0.705925 -0.651595 -0.533183 13 6 0 -0.736435 0.784115 -0.410897 14 6 0 0.652824 -1.279563 -0.305083 15 6 0 0.655626 1.274050 -0.538811 16 1 0 0.545810 -2.212520 0.275625 17 1 0 1.149188 -1.558690 -1.254611 18 1 0 1.083557 2.214678 -0.848888 19 1 0 0.928099 0.804147 -1.554100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450402 0.000000 3 O 1.440827 2.468695 0.000000 4 C 4.461175 4.165448 5.894518 0.000000 5 C 3.742335 3.783608 5.099286 1.396763 0.000000 6 C 3.539353 3.498772 4.825536 2.420852 2.811186 7 C 4.368211 4.021717 5.769192 1.399774 2.430072 8 H 5.388719 4.932484 6.820367 1.089181 2.157295 9 H 4.438395 4.552043 5.692604 2.161281 1.088263 10 H 4.063475 4.043370 5.179749 3.417653 3.891768 11 H 5.247564 4.711222 6.623249 2.155777 3.408928 12 C 2.519731 2.962865 3.821207 2.424080 1.402142 13 C 2.478034 2.916566 3.736951 2.771188 2.416573 14 C 1.817598 2.577749 2.816843 3.730700 2.576480 15 C 1.818403 2.791001 2.638168 4.210297 3.663065 16 H 2.483657 2.768030 3.393683 3.842255 2.696220 17 H 2.510012 3.560925 3.083176 4.501532 3.214931 18 H 2.601936 3.574656 2.969538 5.118549 4.668310 19 H 2.337108 3.584350 2.896955 4.575509 3.757472 6 7 8 9 10 6 C 0.000000 7 C 1.395163 0.000000 8 H 3.401115 2.152026 0.000000 9 H 3.878049 3.406351 2.511279 0.000000 10 H 1.087595 2.181202 4.318002 4.949131 0.000000 11 H 2.160788 1.089189 2.466823 4.304025 2.539009 12 C 2.475215 2.821326 3.396498 2.157679 3.449203 13 C 1.393541 2.400020 3.855770 3.389523 2.140617 14 C 3.713603 4.176710 4.574537 2.937762 4.567505 15 C 2.581799 3.790715 5.282184 4.507651 2.865120 16 H 4.363545 4.533260 4.477544 2.801160 5.299982 17 H 4.456687 5.001012 5.340314 3.335484 5.254560 18 H 3.170932 4.514171 6.198956 5.516716 3.093318 19 H 3.301932 4.402592 5.640380 4.395571 3.681126 11 12 13 14 15 11 H 0.000000 12 C 3.897834 0.000000 13 C 3.387057 1.441231 0.000000 14 C 5.206081 1.514125 2.489980 0.000000 15 C 4.685719 2.358381 1.481294 2.564288 0.000000 16 H 5.495683 2.158124 3.330959 1.104121 3.582114 17 H 6.070172 2.187402 3.123485 1.107201 2.963172 18 H 5.304485 3.393734 2.355995 3.562439 1.078913 19 H 5.390168 2.414847 2.019402 2.444926 1.151461 16 17 18 19 16 H 0.000000 17 H 1.770080 0.000000 18 H 4.599324 3.795684 0.000000 19 H 3.548847 2.391981 1.584641 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 16 0 1.600823 -0.005548 -0.247214 2 8 0 1.103277 -0.098868 -1.606406 3 8 0 3.025368 -0.108321 -0.057235 4 6 0 -2.821096 0.569759 -0.380359 5 6 0 -1.852625 1.342259 0.264820 6 6 0 -1.603851 -1.455397 0.146503 7 6 0 -2.685080 -0.820779 -0.465613 8 1 0 -3.640878 1.056045 -0.907425 9 1 0 -2.062465 2.376069 0.532253 10 1 0 -1.539953 -2.536863 0.242472 11 1 0 -3.393788 -1.393478 -1.062339 12 6 0 -0.629173 0.766567 0.635960 13 6 0 -0.590822 -0.672849 0.697271 14 6 0 0.716873 1.429560 0.433053 15 6 0 0.804949 -1.071382 0.992613 16 1 0 0.619727 2.276013 -0.269203 17 1 0 1.121951 1.850020 1.373808 18 1 0 1.244147 -1.942877 1.452670 19 1 0 0.973886 -0.465088 1.956838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2810855 0.7847505 0.7233853 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 346.7604219876 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998903 0.045249 -0.001547 -0.011968 Ang= 5.37 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) = -0.325135069208E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9991 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 16 -0.003697782 0.007090714 0.007092902 2 8 0.004905709 0.006958888 -0.004247345 3 8 0.000626160 -0.007897066 -0.006818417 4 6 -0.000800455 0.003508714 0.000974573 5 6 0.003624728 -0.005780262 -0.009419580 6 6 0.001262869 0.003779878 -0.014881129 7 6 -0.002231246 -0.002424727 0.002691784 8 1 -0.002342129 -0.000470179 -0.005039253 9 1 0.002677315 -0.004368440 0.008512670 10 1 -0.000529550 0.000377073 0.004959766 11 1 -0.001194953 0.001627310 -0.002524722 12 6 -0.014586913 0.006484166 0.021925002 13 6 0.004894585 -0.004115301 0.015202110 14 6 -0.006553033 0.006375695 -0.015567116 15 6 0.012983082 -0.036812420 -0.027342352 16 1 0.002515550 0.000377972 -0.000072400 17 1 0.001436956 0.000190875 0.005486365 18 1 -0.010953150 0.013678812 0.021527231 19 1 0.007962256 0.011418294 -0.002460089 ------------------------------------------------------------------- Cartesian Forces: Max 0.036812420 RMS 0.009820960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016081523 RMS 0.005348353 Search for a saddle point. Step number 58 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00356 0.00953 0.01313 0.01362 0.02039 Eigenvalues --- 0.02486 0.02742 0.03019 0.03138 0.03616 Eigenvalues --- 0.04429 0.05280 0.05968 0.07574 0.08910 Eigenvalues --- 0.09228 0.09882 0.10849 0.10937 0.11003 Eigenvalues --- 0.12830 0.13322 0.14224 0.15214 0.15836 Eigenvalues --- 0.16382 0.16778 0.20670 0.21928 0.23185 Eigenvalues --- 0.25262 0.25956 0.26156 0.26430 0.26645 Eigenvalues --- 0.27495 0.27793 0.28141 0.28475 0.35397 Eigenvalues --- 0.39739 0.45887 0.47679 0.51279 0.52022 Eigenvalues --- 0.52911 0.53991 0.67609 0.71642 1.12572 Eigenvalues --- 6.69896 Eigenvectors required to have negative eigenvalues: D31 D32 D2 D5 D3 1 0.33361 0.32732 0.26801 0.26211 0.25546 D6 D37 D36 D26 D33 1 0.24956 -0.21878 -0.21054 0.20523 0.20325 RFO step: Lambda0=2.927241404D-02 Lambda=-1.80321170D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20047027 RMS(Int)= 0.06209065 Iteration 2 RMS(Cart)= 0.06179727 RMS(Int)= 0.01748676 Iteration 3 RMS(Cart)= 0.02130274 RMS(Int)= 0.00132563 Iteration 4 RMS(Cart)= 0.00078410 RMS(Int)= 0.00109826 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00109826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74086 -0.00638 0.00000 -0.00939 -0.00939 2.73147 R2 2.72277 -0.00011 0.00000 -0.00267 -0.00267 2.72010 R3 3.43628 -0.00577 0.00000 0.02146 0.02146 3.45775 R4 2.63950 0.00178 0.00000 0.00138 0.00103 2.64053 R5 2.64519 0.00154 0.00000 -0.00405 -0.00412 2.64107 R6 2.05825 0.00022 0.00000 0.00098 0.00098 2.05923 R7 2.05652 0.00046 0.00000 0.00175 0.00175 2.05827 R8 2.64966 -0.00207 0.00000 0.00563 0.00530 2.65496 R9 2.63648 0.00470 0.00000 0.00289 0.00318 2.63966 R10 2.05526 0.00058 0.00000 0.00025 0.00025 2.05550 R11 2.63341 0.00006 0.00000 -0.00477 -0.00439 2.62902 R12 2.05827 0.00015 0.00000 0.00088 0.00088 2.05915 R13 2.72353 -0.00837 0.00000 0.01745 0.01754 2.74107 R14 2.86128 -0.00674 0.00000 0.00493 0.00493 2.86621 R15 2.79924 0.01033 0.00000 0.01854 0.01854 2.81778 R16 2.08649 -0.00060 0.00000 -0.01957 -0.01957 2.06692 R17 2.09231 -0.00411 0.00000 0.01173 0.01173 2.10404 R18 2.03885 0.00139 0.00000 -0.00169 -0.00169 2.03716 R19 2.17595 -0.00061 0.00000 -0.00754 -0.00754 2.16840 A1 2.04669 0.00222 0.00000 0.00102 0.00059 2.04728 A2 2.03878 -0.00571 0.00000 0.02522 0.02493 2.06372 A3 1.87656 0.00465 0.00000 0.00655 0.00624 1.88280 A4 2.10618 -0.00101 0.00000 0.00695 0.00581 2.11199 A5 2.09262 -0.00057 0.00000 -0.01072 -0.01015 2.08247 A6 2.07966 0.00155 0.00000 0.00376 0.00423 2.08389 A7 2.10042 0.00198 0.00000 -0.00663 -0.00619 2.09422 A8 2.09462 -0.00495 0.00000 0.01746 0.01532 2.10994 A9 2.08660 0.00295 0.00000 -0.00802 -0.00759 2.07901 A10 2.13714 -0.00292 0.00000 -0.02354 -0.02520 2.11194 A11 2.07298 0.00054 0.00000 -0.00284 -0.00495 2.06803 A12 2.07237 0.00233 0.00000 0.02232 0.02008 2.09245 A13 2.09492 0.00088 0.00000 0.00223 0.00166 2.09658 A14 2.08573 0.00054 0.00000 0.00539 0.00551 2.09124 A15 2.10071 -0.00142 0.00000 -0.00872 -0.00849 2.09222 A16 2.03146 0.01111 0.00000 -0.00566 -0.01026 2.02120 A17 2.16572 0.00637 0.00000 -0.00320 -0.00635 2.15937 A18 2.00354 -0.01608 0.00000 -0.04501 -0.04633 1.95721 A19 2.12315 -0.00526 0.00000 0.02345 0.02040 2.14355 A20 2.23026 0.00682 0.00000 -0.03257 -0.03324 2.19702 A21 1.87786 -0.00063 0.00000 -0.02227 -0.02335 1.85451 A22 1.92059 0.00363 0.00000 0.06231 0.06240 1.98298 A23 1.95807 0.00670 0.00000 -0.00980 -0.00972 1.94835 A24 1.85613 -0.00279 0.00000 -0.03849 -0.03834 1.81779 A25 1.68985 0.01347 0.00000 -0.01921 -0.02008 1.66977 A26 2.19694 -0.00208 0.00000 0.01294 0.01200 2.20893 A27 1.77023 -0.00072 0.00000 -0.04645 -0.04665 1.72358 A28 2.32665 -0.01396 0.00000 -0.01756 -0.01796 2.30869 A29 1.73508 0.00568 0.00000 -0.00294 -0.00327 1.73180 A30 1.57932 0.00095 0.00000 0.08562 0.08599 1.66531 D1 -0.90647 0.00004 0.00000 0.19802 0.19861 -0.70787 D2 1.88415 -0.00880 0.00000 0.13519 0.13508 2.01923 D3 -2.67069 -0.00880 0.00000 0.21297 0.21278 -2.45791 D4 3.03353 -0.00259 0.00000 0.16636 0.16676 -3.08290 D5 -0.45904 -0.01143 0.00000 0.10353 0.10323 -0.35580 D6 1.26932 -0.01143 0.00000 0.18130 0.18093 1.45024 D7 -2.89428 -0.00520 0.00000 -0.08146 -0.08308 -2.97736 D8 0.18730 -0.00539 0.00000 -0.02725 -0.02863 0.15868 D9 0.35239 -0.00506 0.00000 -0.08152 -0.08203 0.27036 D10 -2.84921 -0.00525 0.00000 -0.02731 -0.02757 -2.87679 D11 0.04823 -0.00009 0.00000 -0.06816 -0.06791 -0.01968 D12 -3.02867 -0.00008 0.00000 -0.04848 -0.04735 -3.07602 D13 3.08552 -0.00035 0.00000 -0.06897 -0.06982 3.01570 D14 0.00862 -0.00035 0.00000 -0.04929 -0.04926 -0.04064 D15 -0.31856 0.00402 0.00000 0.14768 0.14658 -0.17198 D16 2.37459 0.00367 0.00000 -0.00220 -0.00367 2.37093 D17 2.76350 0.00381 0.00000 0.20150 0.20061 2.96411 D18 -0.82653 0.00346 0.00000 0.05162 0.05036 -0.77617 D19 2.96809 0.00172 0.00000 -0.07813 -0.07614 2.89194 D20 -0.23876 0.00179 0.00000 -0.09745 -0.09620 -0.33495 D21 -0.13298 0.00318 0.00000 0.04001 0.04063 -0.09235 D22 2.94336 0.00325 0.00000 0.02069 0.02058 2.96394 D23 -0.01154 -0.00204 0.00000 0.08372 0.08352 0.07198 D24 -2.76888 -0.00508 0.00000 0.19964 0.19937 -2.56951 D25 -3.11413 -0.00052 0.00000 0.19847 0.20001 -2.91412 D26 0.41171 -0.00355 0.00000 0.31439 0.31586 0.72757 D27 0.23495 -0.00060 0.00000 -0.17749 -0.17631 0.05864 D28 3.06051 0.00364 0.00000 -0.27718 -0.27693 2.78358 D29 -2.50000 -0.00535 0.00000 -0.05135 -0.05236 -2.55236 D30 0.32556 -0.00110 0.00000 -0.15104 -0.15299 0.17258 D31 -0.25966 -0.00438 0.00000 0.55210 0.55150 0.29183 D32 1.80312 -0.00125 0.00000 0.53874 0.53802 2.34114 D33 2.43987 0.00141 0.00000 0.41317 0.41389 2.85376 D34 -1.78053 0.00453 0.00000 0.39981 0.40041 -1.38012 D35 1.97008 0.00551 0.00000 -0.14130 -0.13981 1.83027 D36 -0.77864 0.01069 0.00000 -0.08092 -0.08021 -0.85885 D37 -2.51836 0.00834 0.00000 -0.19323 -0.19184 -2.71021 D38 -0.83014 0.00393 0.00000 -0.04709 -0.04799 -0.87813 D39 2.70432 0.00910 0.00000 0.01329 0.01161 2.71594 D40 0.96460 0.00675 0.00000 -0.09902 -0.10002 0.86458 Item Value Threshold Converged? Maximum Force 0.016082 0.000450 NO RMS Force 0.005348 0.000300 NO Maximum Displacement 1.082962 0.001800 NO RMS Displacement 0.254146 0.001200 NO Predicted change in Energy= 1.787493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.240130 0.042249 0.740328 2 8 0 0.387352 -0.171702 1.887615 3 8 0 2.633000 0.303396 0.992582 4 6 0 -2.893647 -0.645117 0.489015 5 6 0 -1.895640 -1.334014 -0.205154 6 6 0 -1.807930 1.472488 0.040665 7 6 0 -2.860744 0.747377 0.603673 8 1 0 -3.652902 -1.208644 1.030689 9 1 0 -2.013674 -2.395871 -0.416956 10 1 0 -1.874425 2.550890 -0.084925 11 1 0 -3.614601 1.259865 1.200673 12 6 0 -0.735655 -0.674101 -0.644263 13 6 0 -0.750507 0.771885 -0.530739 14 6 0 0.662563 -1.244329 -0.501763 15 6 0 0.675533 1.206978 -0.552988 16 1 0 0.678896 -2.318720 -0.297454 17 1 0 1.247389 -1.137330 -1.443148 18 1 0 1.145846 2.136740 -0.829521 19 1 0 1.030416 0.626990 -1.477303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445432 0.000000 3 O 1.439415 2.463684 0.000000 4 C 4.198064 3.597937 5.630015 0.000000 5 C 3.552617 3.307976 4.962284 1.397307 0.000000 6 C 3.438863 3.306637 4.689859 2.421580 2.818612 7 C 4.163298 3.611556 5.525359 1.397594 2.432656 8 H 5.058735 4.258312 6.465313 1.089698 2.151974 9 H 4.227407 4.002861 5.555574 2.158767 1.089189 10 H 4.083476 4.052044 5.150644 3.403334 3.886822 11 H 5.026223 4.305450 6.323816 2.157588 3.414583 12 C 2.516739 2.814953 3.870736 2.437640 1.404944 13 C 2.471965 2.834346 3.740067 2.764207 2.419121 14 C 1.879271 2.633515 2.917386 3.739963 2.576902 15 C 1.829762 2.817863 2.652720 4.153922 3.631606 16 H 2.639346 3.077208 3.515423 4.022753 2.757970 17 H 2.481739 3.572967 3.150935 4.596054 3.383778 18 H 2.619200 3.645141 2.982086 5.078855 4.656888 19 H 2.302996 3.517686 2.961979 4.569785 3.745091 6 7 8 9 10 6 C 0.000000 7 C 1.396847 0.000000 8 H 3.401843 2.153108 0.000000 9 H 3.900762 3.411630 2.488424 0.000000 10 H 1.087725 2.167868 4.306004 4.959846 0.000000 11 H 2.157519 1.089657 2.474651 4.306286 2.519468 12 C 2.495344 2.844986 3.406102 2.156268 3.465576 13 C 1.391219 2.395954 3.845055 3.412215 2.151000 14 C 3.711961 4.195542 4.579620 2.914701 4.584075 15 C 2.567198 3.748914 5.203711 4.497872 2.920183 16 H 4.546634 4.768860 4.664837 2.696324 5.502519 17 H 4.283436 4.961689 5.489791 3.643011 5.019309 18 H 3.150118 4.476286 6.138400 5.540518 3.138149 19 H 3.327957 4.414304 5.620769 4.419107 3.752094 11 12 13 14 15 11 H 0.000000 12 C 3.928402 0.000000 13 C 3.382151 1.450511 0.000000 14 C 5.240554 1.516733 2.462260 0.000000 15 C 4.635016 2.353346 1.491104 2.451876 0.000000 16 H 5.786602 2.196817 3.413129 1.093766 3.534947 17 H 6.031192 2.187525 2.910185 1.113408 2.572000 18 H 5.249043 3.387505 2.355473 3.431125 1.078018 19 H 5.398913 2.346444 2.022044 2.142155 1.147469 16 17 18 19 16 H 0.000000 17 H 1.741115 0.000000 18 H 4.511348 3.332624 0.000000 19 H 3.192619 1.777940 1.646903 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 16 0 1.511190 0.000706 -0.321200 2 8 0 0.763700 0.083290 -1.555588 3 8 0 2.927561 -0.235358 -0.421609 4 6 0 -2.643908 0.569799 -0.508371 5 6 0 -1.732269 1.350519 0.207071 6 6 0 -1.552071 -1.462246 0.228331 7 6 0 -2.565747 -0.825505 -0.491533 8 1 0 -3.363339 1.057350 -1.165757 9 1 0 -1.895947 2.422488 0.309170 10 1 0 -1.603021 -2.526819 0.445666 11 1 0 -3.247807 -1.413849 -1.104720 12 6 0 -0.602028 0.771227 0.807775 13 6 0 -0.570169 -0.678815 0.826324 14 6 0 0.788714 1.372721 0.740526 15 6 0 0.858037 -1.062524 1.017068 16 1 0 0.797153 2.424631 0.440962 17 1 0 1.285970 1.369381 1.736720 18 1 0 1.323659 -1.947847 1.418967 19 1 0 1.110860 -0.391149 1.912625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1497261 0.8368305 0.7868727 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 349.3072005782 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 -0.021135 -0.016073 0.005811 Ang= -3.12 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) = -0.805220477497E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008559390 -0.001666955 -0.006897904 2 8 0.006269545 0.006196169 -0.000204199 3 8 0.000941949 -0.010008255 -0.007662008 4 6 0.000212726 -0.000056363 -0.000208205 5 6 0.004361266 -0.007680583 -0.012020628 6 6 -0.009992121 0.002181912 -0.021202366 7 6 -0.000384650 -0.000025474 0.002735880 8 1 -0.002950455 -0.000522451 -0.004204747 9 1 0.002003759 -0.001677905 0.005274968 10 1 0.004440500 0.001610474 0.009016963 11 1 -0.001393149 0.000656760 -0.002382715 12 6 -0.008687316 0.011996308 0.033966892 13 6 0.013800480 -0.006973396 0.011295799 14 6 -0.004826128 0.003533900 -0.008620632 15 6 0.004762997 -0.027525110 -0.019895583 16 1 0.001040655 0.003577722 0.008044296 17 1 -0.000781975 -0.004361223 0.003750124 18 1 -0.011892370 0.011268220 0.018043319 19 1 0.011633677 0.019476250 -0.008829255 ------------------------------------------------------------------- Cartesian Forces: Max 0.033966892 RMS 0.009950235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025653911 RMS 0.007592994 Search for a saddle point. Step number 59 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00798 0.01201 0.01293 0.01407 0.02108 Eigenvalues --- 0.02495 0.02735 0.03018 0.03125 0.03615 Eigenvalues --- 0.04614 0.05326 0.06030 0.07637 0.08910 Eigenvalues --- 0.09226 0.09877 0.10809 0.10904 0.10977 Eigenvalues --- 0.12747 0.13370 0.14232 0.14994 0.15800 Eigenvalues --- 0.16381 0.16713 0.20357 0.21843 0.23196 Eigenvalues --- 0.25274 0.25945 0.26142 0.26425 0.26633 Eigenvalues --- 0.27458 0.27850 0.28142 0.28459 0.35227 Eigenvalues --- 0.39717 0.45664 0.47674 0.51268 0.52063 Eigenvalues --- 0.52930 0.53959 0.67381 0.71372 1.13397 Eigenvalues --- 6.59937 Eigenvectors required to have negative eigenvalues: D36 D39 D2 D5 D37 1 0.36271 0.35074 -0.28603 -0.27565 0.20840 D40 D33 D34 D29 D31 1 0.19643 0.18653 0.18383 -0.17119 0.16561 RFO step: Lambda0=2.649854583D-02 Lambda=-3.47610057D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21066163 RMS(Int)= 0.06097743 Iteration 2 RMS(Cart)= 0.08802833 RMS(Int)= 0.01112500 Iteration 3 RMS(Cart)= 0.01168966 RMS(Int)= 0.00364425 Iteration 4 RMS(Cart)= 0.00028446 RMS(Int)= 0.00363486 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00363486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73147 -0.00478 0.00000 -0.00160 -0.00160 2.72987 R2 2.72010 -0.00225 0.00000 -0.00017 -0.00017 2.71993 R3 3.45775 -0.00736 0.00000 -0.07151 -0.07151 3.38624 R4 2.64053 -0.00168 0.00000 0.01600 0.01733 2.65786 R5 2.64107 0.00096 0.00000 -0.01123 -0.00954 2.63152 R6 2.05923 0.00024 0.00000 -0.00050 -0.00050 2.05873 R7 2.05827 0.00039 0.00000 -0.00384 -0.00384 2.05443 R8 2.65496 -0.00440 0.00000 -0.01732 -0.01758 2.63738 R9 2.63966 0.00336 0.00000 0.01958 0.02012 2.65978 R10 2.05550 0.00028 0.00000 0.00244 0.00244 2.05794 R11 2.62902 0.00441 0.00000 -0.01236 -0.01366 2.61536 R12 2.05915 -0.00003 0.00000 -0.00193 -0.00193 2.05722 R13 2.74107 -0.00776 0.00000 0.01337 0.01144 2.75250 R14 2.86621 -0.00495 0.00000 -0.00940 -0.00940 2.85681 R15 2.81778 0.00274 0.00000 0.00441 0.00441 2.82219 R16 2.06692 -0.00200 0.00000 0.01433 0.01433 2.08125 R17 2.10404 -0.00400 0.00000 -0.02327 -0.02327 2.08077 R18 2.03716 -0.00010 0.00000 0.00764 0.00764 2.04480 R19 2.16840 0.00087 0.00000 0.03024 0.03024 2.19864 A1 2.04728 -0.00053 0.00000 0.00328 0.00312 2.05040 A2 2.06372 -0.00002 0.00000 -0.00229 -0.00240 2.06132 A3 1.88280 0.00515 0.00000 0.02001 0.01990 1.90270 A4 2.11199 -0.00233 0.00000 0.00269 -0.00122 2.11077 A5 2.08247 0.00064 0.00000 -0.00895 -0.00742 2.07505 A6 2.08389 0.00154 0.00000 0.01016 0.01167 2.09557 A7 2.09422 0.00131 0.00000 0.00782 0.01042 2.10464 A8 2.10994 -0.00395 0.00000 -0.02440 -0.03038 2.07956 A9 2.07901 0.00264 0.00000 0.01637 0.01889 2.09790 A10 2.11194 -0.00261 0.00000 -0.01836 -0.01440 2.09754 A11 2.06803 0.00408 0.00000 0.01212 0.00495 2.07299 A12 2.09245 -0.00143 0.00000 0.00642 0.00957 2.10202 A13 2.09658 0.00095 0.00000 0.00337 -0.00040 2.09618 A14 2.09124 -0.00027 0.00000 0.00847 0.01014 2.10138 A15 2.09222 -0.00065 0.00000 -0.01206 -0.01012 2.08210 A16 2.02120 0.01476 0.00000 0.03192 0.02210 2.04330 A17 2.15937 -0.00438 0.00000 0.02032 0.02385 2.18322 A18 1.95721 -0.01087 0.00000 -0.01400 -0.01050 1.94671 A19 2.14355 -0.01274 0.00000 -0.03277 -0.04135 2.10219 A20 2.19702 0.01759 0.00000 0.06863 0.07237 2.26939 A21 1.85451 -0.00442 0.00000 -0.02916 -0.02384 1.83067 A22 1.98298 0.00246 0.00000 -0.04476 -0.04447 1.93852 A23 1.94835 0.00603 0.00000 0.04997 0.05024 1.99859 A24 1.81779 -0.00034 0.00000 0.01170 0.01221 1.83000 A25 1.66977 0.00159 0.00000 0.01588 0.00586 1.67563 A26 2.20893 0.00941 0.00000 0.10851 0.10099 2.30992 A27 1.72358 -0.00641 0.00000 -0.01395 -0.00915 1.71443 A28 2.30869 -0.00892 0.00000 -0.01782 -0.03035 2.27834 A29 1.73180 0.00700 0.00000 0.00391 0.00159 1.73339 A30 1.66531 -0.00434 0.00000 -0.17975 -0.17745 1.48786 D1 -0.70787 -0.00395 0.00000 0.00115 -0.00457 -0.71244 D2 2.01923 -0.00299 0.00000 0.20268 0.21069 2.22992 D3 -2.45791 -0.01054 0.00000 -0.00381 -0.00599 -2.46390 D4 -3.08290 -0.00883 0.00000 -0.02371 -0.02950 -3.11240 D5 -0.35580 -0.00786 0.00000 0.17782 0.18576 -0.17004 D6 1.45024 -0.01542 0.00000 -0.02867 -0.03092 1.41932 D7 -2.97736 -0.00603 0.00000 -0.02228 -0.02368 -3.00104 D8 0.15868 -0.00567 0.00000 -0.06630 -0.06818 0.09049 D9 0.27036 -0.00446 0.00000 -0.06560 -0.06548 0.20488 D10 -2.87679 -0.00410 0.00000 -0.10961 -0.10999 -2.98678 D11 -0.01968 0.00207 0.00000 0.16566 0.16560 0.14592 D12 -3.07602 0.00170 0.00000 0.16930 0.17114 -2.90488 D13 3.01570 0.00045 0.00000 0.20787 0.20674 -3.06075 D14 -0.04064 0.00008 0.00000 0.21150 0.21228 0.17164 D15 -0.17198 0.00158 0.00000 -0.15867 -0.15965 -0.33163 D16 2.37093 -0.00238 0.00000 -0.09167 -0.09070 2.28023 D17 2.96411 0.00193 0.00000 -0.20233 -0.20401 2.76010 D18 -0.77617 -0.00203 0.00000 -0.13533 -0.13505 -0.91123 D19 2.89194 0.00311 0.00000 -0.02966 -0.02662 2.86532 D20 -0.33495 0.00350 0.00000 -0.03228 -0.03111 -0.36607 D21 -0.09235 0.00295 0.00000 -0.03161 -0.02841 -0.12076 D22 2.96394 0.00334 0.00000 -0.03424 -0.03290 2.93104 D23 0.07198 -0.00600 0.00000 -0.20695 -0.20365 -0.13166 D24 -2.56951 -0.00570 0.00000 -0.21626 -0.21501 -2.78452 D25 -2.91412 -0.00604 0.00000 -0.20658 -0.20321 -3.11734 D26 0.72757 -0.00574 0.00000 -0.21589 -0.21458 0.51299 D27 0.05864 0.00388 0.00000 0.30040 0.30018 0.35882 D28 2.78358 0.00984 0.00000 0.33367 0.33565 3.11923 D29 -2.55236 0.00641 0.00000 0.23148 0.23022 -2.32215 D30 0.17258 0.01237 0.00000 0.26475 0.26569 0.43827 D31 0.29183 -0.01011 0.00000 -0.49180 -0.48992 -0.19809 D32 2.34114 -0.00468 0.00000 -0.47206 -0.47058 1.87056 D33 2.85376 -0.00634 0.00000 -0.41367 -0.41515 2.43861 D34 -1.38012 -0.00091 0.00000 -0.39393 -0.39581 -1.77593 D35 1.83027 0.02220 0.00000 -0.11058 -0.11563 1.71464 D36 -0.85885 0.01380 0.00000 -0.38023 -0.37442 -1.23327 D37 -2.71021 0.01685 0.00000 -0.12143 -0.12370 -2.83391 D38 -0.87813 0.02565 0.00000 -0.11262 -0.11667 -0.99480 D39 2.71594 0.01725 0.00000 -0.38227 -0.37546 2.34048 D40 0.86458 0.02030 0.00000 -0.12347 -0.12474 0.73984 Item Value Threshold Converged? Maximum Force 0.025654 0.000450 NO RMS Force 0.007593 0.000300 NO Maximum Displacement 1.099307 0.001800 NO RMS Displacement 0.289750 0.001200 NO Predicted change in Energy= 4.155451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.369771 0.200757 0.655458 2 8 0 0.649232 0.096930 1.903207 3 8 0 2.788941 0.430430 0.725184 4 6 0 -2.984083 -0.670235 0.279611 5 6 0 -1.939772 -1.312124 -0.410009 6 6 0 -1.761519 1.425367 0.273262 7 6 0 -2.861649 0.654030 0.692536 8 1 0 -3.872451 -1.243790 0.541712 9 1 0 -2.087009 -2.298255 -0.843337 10 1 0 -1.784272 2.509778 0.370693 11 1 0 -3.566511 1.075707 1.407016 12 6 0 -0.727836 -0.642387 -0.584596 13 6 0 -0.742212 0.805715 -0.428499 14 6 0 0.635828 -1.219854 -0.280663 15 6 0 0.674830 1.228323 -0.637658 16 1 0 0.550130 -2.161381 0.284274 17 1 0 1.231332 -1.477677 -1.170220 18 1 0 1.088329 2.034281 -1.229522 19 1 0 0.940321 0.553416 -1.547424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444588 0.000000 3 O 1.439324 2.465221 0.000000 4 C 4.455999 4.052849 5.893878 0.000000 5 C 3.791715 3.746912 5.165838 1.406479 0.000000 6 C 3.383891 3.198935 4.679831 2.426160 2.827099 7 C 4.255789 3.755312 5.655106 1.392543 2.435411 8 H 5.438800 4.908852 6.871013 1.089432 2.155387 9 H 4.521148 4.557130 5.803522 2.171682 1.087155 10 H 3.919267 3.753982 5.036231 3.400047 3.903922 11 H 5.069246 4.356226 6.424410 2.158374 3.413151 12 C 2.578484 2.938039 3.903098 2.416253 1.395642 13 C 2.449777 2.806305 3.733746 2.775938 2.433050 14 C 1.852871 2.550174 2.893279 3.704017 2.580495 15 C 1.791922 2.781492 2.638832 4.222978 3.652647 16 H 2.527703 2.780420 3.453138 3.835909 2.720823 17 H 2.483829 3.502026 3.107985 4.530309 3.265154 18 H 2.644649 3.709464 3.047178 5.116290 4.586874 19 H 2.271890 3.492845 2.932109 4.498481 3.615092 6 7 8 9 10 6 C 0.000000 7 C 1.407493 0.000000 8 H 3.413576 2.155503 0.000000 9 H 3.901038 3.416864 2.493604 0.000000 10 H 1.089016 2.169821 4.298722 4.968168 0.000000 11 H 2.160013 1.088634 2.494478 4.317017 2.511354 12 C 2.465772 2.804447 3.393945 2.157822 3.459014 13 C 1.383989 2.402445 3.865253 3.408108 2.151378 14 C 3.612658 4.085450 4.582734 2.982179 4.493473 15 C 2.608524 3.821768 5.308486 4.484062 2.950607 16 H 4.267154 4.442235 4.524099 2.871366 5.222702 17 H 4.412308 4.976598 5.388323 3.433889 5.231451 18 H 3.278837 4.604533 6.204221 5.385423 3.322442 19 H 3.372705 4.413901 5.545919 4.218115 3.863927 11 12 13 14 15 11 H 0.000000 12 C 3.869941 0.000000 13 C 3.379153 1.456562 0.000000 14 C 5.077156 1.511761 2.454339 0.000000 15 C 4.710940 2.338769 1.493436 2.474376 0.000000 16 H 5.355933 2.166904 3.313887 1.101350 3.515053 17 H 6.015083 2.208847 3.107878 1.101095 2.813495 18 H 5.434862 3.298323 2.345611 3.419720 1.082060 19 H 5.414152 2.267098 2.036312 2.200428 1.163469 16 17 18 19 16 H 0.000000 17 H 1.745578 0.000000 18 H 4.492751 3.515368 0.000000 19 H 3.298104 2.086218 1.521818 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 16 0 1.587935 -0.047189 -0.253714 2 8 0 0.974931 -0.376527 -1.519651 3 8 0 3.022222 -0.131945 -0.168322 4 6 0 -2.841108 0.416955 -0.408878 5 6 0 -1.921799 1.335879 0.128367 6 6 0 -1.447043 -1.447210 0.275025 7 6 0 -2.568194 -0.948572 -0.414480 8 1 0 -3.748979 0.794052 -0.878375 9 1 0 -2.191850 2.381981 0.249406 10 1 0 -1.367024 -2.511178 0.493030 11 1 0 -3.167544 -1.627671 -1.018408 12 6 0 -0.676750 0.877569 0.561518 13 6 0 -0.551698 -0.548795 0.828768 14 6 0 0.653372 1.490787 0.187137 15 6 0 0.872389 -0.739490 1.236150 16 1 0 0.537017 2.220810 -0.629257 17 1 0 1.142835 2.050915 0.998983 18 1 0 1.299872 -1.297134 2.059039 19 1 0 0.996467 0.188289 1.927157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2860334 0.7987331 0.7426080 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 348.1035508028 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994219 0.104747 0.009879 -0.021441 Ang= 12.33 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) = -0.218330180621E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011485684 -0.001005054 0.005736093 2 8 0.005956245 0.009703183 0.003340355 3 8 0.001398518 -0.009953808 -0.007774265 4 6 -0.000314165 -0.000126775 -0.003139365 5 6 0.001960689 -0.001300907 -0.008572638 6 6 -0.009302206 0.007082843 -0.021098466 7 6 0.002067350 -0.001056727 0.002794098 8 1 -0.000547409 0.000293621 -0.001021008 9 1 0.002159280 -0.003792990 0.007706296 10 1 0.003600146 -0.000494112 0.006611755 11 1 -0.002972618 0.001659031 -0.003650030 12 6 -0.010281170 0.008392743 0.030810978 13 6 0.010994699 -0.009873918 0.010864556 14 6 0.006535934 -0.003309063 -0.013965799 15 6 0.000289739 -0.033478340 -0.026014416 16 1 0.000165947 0.002014553 0.002044036 17 1 -0.001118977 -0.002016992 0.000685654 18 1 -0.006816952 0.021340158 0.023823691 19 1 0.007710638 0.015922553 -0.009181524 ------------------------------------------------------------------- Cartesian Forces: Max 0.033478340 RMS 0.010515506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014725272 RMS 0.004760511 Search for a saddle point. Step number 60 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00842 0.01247 0.01303 0.01447 0.02047 Eigenvalues --- 0.02483 0.02743 0.03016 0.03105 0.03551 Eigenvalues --- 0.04439 0.05152 0.05873 0.07317 0.08909 Eigenvalues --- 0.09166 0.09853 0.10811 0.10913 0.10981 Eigenvalues --- 0.12718 0.13174 0.14162 0.15001 0.15867 Eigenvalues --- 0.16368 0.16841 0.20511 0.21700 0.23129 Eigenvalues --- 0.25246 0.25931 0.26157 0.26423 0.26623 Eigenvalues --- 0.27475 0.27697 0.28144 0.28387 0.35217 Eigenvalues --- 0.39723 0.45691 0.47672 0.51249 0.51917 Eigenvalues --- 0.52668 0.53970 0.67374 0.71322 1.12218 Eigenvalues --- 6.60121 Eigenvectors required to have negative eigenvalues: D36 D2 D39 D5 D37 1 0.38233 -0.36207 0.35972 -0.34972 0.19375 D40 D3 D6 D18 D17 1 0.17115 -0.16781 -0.15546 0.14854 0.14471 RFO step: Lambda0=4.006913800D-02 Lambda=-1.60639092D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.15903388 RMS(Int)= 0.05020775 Iteration 2 RMS(Cart)= 0.05570816 RMS(Int)= 0.00465251 Iteration 3 RMS(Cart)= 0.00387025 RMS(Int)= 0.00361633 Iteration 4 RMS(Cart)= 0.00001052 RMS(Int)= 0.00361633 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00361633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72987 -0.00078 0.00000 0.00554 0.00554 2.73541 R2 2.71993 -0.00059 0.00000 -0.00083 -0.00083 2.71909 R3 3.38624 0.00006 0.00000 -0.01977 -0.01977 3.36647 R4 2.65786 -0.00149 0.00000 0.00769 0.00846 2.66632 R5 2.63152 0.00022 0.00000 -0.00072 0.00041 2.63193 R6 2.05873 0.00005 0.00000 -0.00111 -0.00111 2.05762 R7 2.05443 0.00008 0.00000 -0.00375 -0.00375 2.05067 R8 2.63738 -0.00149 0.00000 -0.01427 -0.01453 2.62285 R9 2.65978 0.00051 0.00000 0.01185 0.01259 2.67237 R10 2.05794 0.00002 0.00000 -0.00046 -0.00046 2.05748 R11 2.61536 0.00047 0.00000 -0.01037 -0.01101 2.60435 R12 2.05722 0.00017 0.00000 0.00045 0.00045 2.05767 R13 2.75250 -0.00193 0.00000 0.00839 0.00670 2.75920 R14 2.85681 0.00404 0.00000 0.02342 0.02342 2.88023 R15 2.82219 -0.00067 0.00000 -0.00373 -0.00373 2.81846 R16 2.08125 -0.00069 0.00000 0.01372 0.01372 2.09497 R17 2.08077 -0.00069 0.00000 -0.02008 -0.02008 2.06069 R18 2.04480 0.00026 0.00000 0.00129 0.00129 2.04609 R19 2.19864 -0.00030 0.00000 0.03412 0.03412 2.23276 A1 2.05040 0.00005 0.00000 -0.00155 -0.00160 2.04880 A2 2.06132 -0.00144 0.00000 -0.00292 -0.00295 2.05836 A3 1.90270 0.00243 0.00000 0.01565 0.01561 1.91831 A4 2.11077 -0.00074 0.00000 -0.00502 -0.00769 2.10308 A5 2.07505 0.00046 0.00000 0.00317 0.00443 2.07949 A6 2.09557 0.00024 0.00000 0.00083 0.00208 2.09764 A7 2.10464 -0.00068 0.00000 0.00888 0.01065 2.11529 A8 2.07956 -0.00038 0.00000 -0.03278 -0.03668 2.04288 A9 2.09790 0.00107 0.00000 0.02301 0.02486 2.12276 A10 2.09754 -0.00019 0.00000 0.00801 0.01055 2.10809 A11 2.07299 0.00091 0.00000 -0.01119 -0.01559 2.05739 A12 2.10202 -0.00054 0.00000 0.00370 0.00564 2.10766 A13 2.09618 0.00040 0.00000 0.00149 -0.00072 2.09545 A14 2.10138 -0.00038 0.00000 -0.00045 0.00044 2.10182 A15 2.08210 -0.00001 0.00000 -0.00255 -0.00153 2.08057 A16 2.04330 0.00362 0.00000 0.00085 -0.00938 2.03392 A17 2.18322 0.00018 0.00000 0.04774 0.04943 2.23265 A18 1.94671 -0.00177 0.00000 0.00968 0.00990 1.95661 A19 2.10219 -0.00295 0.00000 -0.03385 -0.03985 2.06234 A20 2.26939 0.00244 0.00000 0.05059 0.05272 2.32211 A21 1.83067 0.00050 0.00000 -0.01894 -0.01461 1.81606 A22 1.93852 0.00012 0.00000 -0.06322 -0.06305 1.87547 A23 1.99859 0.00046 0.00000 0.02142 0.02157 2.02017 A24 1.83000 0.00007 0.00000 0.02938 0.02969 1.85969 A25 1.67563 -0.00413 0.00000 -0.03842 -0.05471 1.62092 A26 2.30992 0.00290 0.00000 0.04742 0.03071 2.34063 A27 1.71443 0.00267 0.00000 -0.00201 0.00039 1.71482 A28 2.27834 0.00029 0.00000 0.05305 0.03626 2.31460 A29 1.73339 0.00500 0.00000 -0.01109 -0.00833 1.72506 A30 1.48786 -0.00195 0.00000 -0.22553 -0.22034 1.26752 D1 -0.71244 -0.00625 0.00000 0.02224 0.02256 -0.68988 D2 2.22992 -0.01125 0.00000 0.34169 0.34182 2.57174 D3 -2.46390 -0.01101 0.00000 0.04019 0.03977 -2.42414 D4 -3.11240 -0.00759 0.00000 0.00960 0.00991 -3.10249 D5 -0.17004 -0.01260 0.00000 0.32906 0.32917 0.15912 D6 1.41932 -0.01235 0.00000 0.02756 0.02711 1.44643 D7 -3.00104 -0.00308 0.00000 0.02962 0.03007 -2.97097 D8 0.09049 -0.00289 0.00000 0.01000 0.00920 0.09969 D9 0.20488 -0.00242 0.00000 0.04781 0.04834 0.25322 D10 -2.98678 -0.00224 0.00000 0.02820 0.02747 -2.95931 D11 0.14592 -0.00051 0.00000 0.10349 0.10270 0.24863 D12 -2.90488 -0.00067 0.00000 0.12302 0.12362 -2.78125 D13 -3.06075 -0.00117 0.00000 0.08516 0.08432 -2.97642 D14 0.17164 -0.00133 0.00000 0.10469 0.10524 0.27688 D15 -0.33163 0.00289 0.00000 -0.18991 -0.18844 -0.52006 D16 2.28023 0.00699 0.00000 -0.05798 -0.05571 2.22452 D17 2.76010 0.00302 0.00000 -0.20985 -0.20983 2.55027 D18 -0.91123 0.00712 0.00000 -0.07793 -0.07710 -0.98833 D19 2.86532 0.00397 0.00000 -0.02387 -0.02160 2.84372 D20 -0.36607 0.00411 0.00000 -0.04307 -0.04216 -0.40823 D21 -0.12076 0.00270 0.00000 -0.02797 -0.02645 -0.14721 D22 2.93104 0.00284 0.00000 -0.04717 -0.04701 2.88403 D23 -0.13166 -0.00144 0.00000 -0.15238 -0.14922 -0.28088 D24 -2.78452 -0.00137 0.00000 -0.13857 -0.13665 -2.92117 D25 -3.11734 -0.00275 0.00000 -0.15688 -0.15452 3.01133 D26 0.51299 -0.00268 0.00000 -0.14307 -0.14195 0.37104 D27 0.35882 -0.00113 0.00000 0.26723 0.26657 0.62539 D28 3.11923 -0.00041 0.00000 0.27586 0.27731 -2.88665 D29 -2.32215 -0.00501 0.00000 0.14068 0.14142 -2.18073 D30 0.43827 -0.00429 0.00000 0.14932 0.15215 0.59042 D31 -0.19809 -0.00532 0.00000 -0.42166 -0.42134 -0.61943 D32 1.87056 -0.00484 0.00000 -0.41493 -0.41485 1.45570 D33 2.43861 -0.00005 0.00000 -0.29901 -0.29909 2.13952 D34 -1.77593 0.00044 0.00000 -0.29228 -0.29260 -2.06853 D35 1.71464 0.00941 0.00000 -0.09478 -0.09518 1.61946 D36 -1.23327 0.01380 0.00000 -0.40469 -0.40596 -1.63923 D37 -2.83391 0.01205 0.00000 -0.10537 -0.10518 -2.93909 D38 -0.99480 0.01033 0.00000 -0.07595 -0.07536 -1.07016 D39 2.34048 0.01473 0.00000 -0.38585 -0.38614 1.95434 D40 0.73984 0.01297 0.00000 -0.08654 -0.08536 0.65448 Item Value Threshold Converged? Maximum Force 0.014725 0.000450 NO RMS Force 0.004761 0.000300 NO Maximum Displacement 0.671565 0.001800 NO RMS Displacement 0.202509 0.001200 NO Predicted change in Energy= 3.161458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.376942 0.312262 0.605480 2 8 0 0.684373 0.281762 1.876197 3 8 0 2.800801 0.517888 0.632456 4 6 0 -2.996064 -0.665886 0.147455 5 6 0 -1.937614 -1.260044 -0.571886 6 6 0 -1.712359 1.379361 0.433599 7 6 0 -2.824927 0.571284 0.763818 8 1 0 -3.923519 -1.220474 0.281032 9 1 0 -2.099327 -2.140719 -1.184954 10 1 0 -1.700144 2.439314 0.682141 11 1 0 -3.483307 0.879194 1.574604 12 6 0 -0.707206 -0.619221 -0.528748 13 6 0 -0.732703 0.831576 -0.366114 14 6 0 0.646329 -1.214162 -0.158576 15 6 0 0.652072 1.259784 -0.717535 16 1 0 0.473046 -1.963712 0.639651 17 1 0 1.171985 -1.731547 -0.961770 18 1 0 1.055402 1.829882 -1.544967 19 1 0 0.857618 0.502489 -1.600859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447517 0.000000 3 O 1.438883 2.466154 0.000000 4 C 4.504414 4.175189 5.936345 0.000000 5 C 3.852872 3.904496 5.202313 1.410954 0.000000 6 C 3.272923 3.005019 4.598945 2.431626 2.833407 7 C 4.212823 3.692750 5.627515 1.392760 2.434171 8 H 5.527155 5.102346 6.954271 1.088846 2.161678 9 H 4.615975 4.794586 5.863653 2.180501 1.085170 10 H 3.741482 3.430266 4.894165 3.406988 3.913339 11 H 4.988250 4.221071 6.364606 2.159035 3.401900 12 C 2.549080 2.920963 3.866203 2.387111 1.387955 13 C 2.379976 2.708941 3.685267 2.762055 2.422608 14 C 1.856757 2.525774 2.875322 3.696118 2.617192 15 C 1.781461 2.772186 2.643846 4.214891 3.616244 16 H 2.449134 2.572131 3.402475 3.736487 2.788235 17 H 2.583687 3.513579 3.202273 4.442820 3.169217 18 H 2.651599 3.773420 3.083653 5.050497 4.410518 19 H 2.274602 3.488360 2.960387 4.390053 3.461016 6 7 8 9 10 6 C 0.000000 7 C 1.414157 0.000000 8 H 3.416379 2.156475 0.000000 9 H 3.893639 3.417480 2.514685 0.000000 10 H 1.088772 2.182051 4.300970 4.962066 0.000000 11 H 2.165252 1.088874 2.505140 4.318616 2.531825 12 C 2.435318 2.751867 3.370744 2.164155 3.436104 13 C 1.378163 2.392049 3.848508 3.372344 2.149326 14 C 3.555340 4.011016 4.590949 3.074181 4.422740 15 C 2.632479 3.841610 5.299514 4.399102 2.980487 16 H 3.999324 4.161520 4.473342 3.158737 4.910316 17 H 4.465898 4.925038 5.269717 3.304348 5.324252 18 H 3.431937 4.687378 6.117891 5.084053 3.595059 19 H 3.393038 4.376936 5.419353 3.987863 3.937706 11 12 13 14 15 11 H 0.000000 12 C 3.791579 0.000000 13 C 3.366671 1.460107 0.000000 14 C 4.943678 1.524153 2.475853 0.000000 15 C 4.743428 2.326786 1.491463 2.536311 0.000000 16 H 4.960744 2.136776 3.206093 1.108611 3.502132 17 H 5.909392 2.226239 3.248422 1.090469 3.045985 18 H 5.588865 3.183958 2.362970 3.369810 1.082742 19 H 5.391577 2.203708 2.040102 2.252047 1.181527 16 17 18 19 16 H 0.000000 17 H 1.762659 0.000000 18 H 4.416226 3.610746 0.000000 19 H 3.354092 2.344820 1.343210 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 16 0 1.588277 -0.079606 -0.203304 2 8 0 1.014072 -0.698227 -1.379272 3 8 0 3.023277 -0.060150 -0.099480 4 6 0 -2.895562 0.329728 -0.335110 5 6 0 -1.987742 1.325658 0.082952 6 6 0 -1.347818 -1.423351 0.331229 7 6 0 -2.517817 -1.010769 -0.347534 8 1 0 -3.868851 0.627868 -0.721641 9 1 0 -2.311696 2.348170 0.247624 10 1 0 -1.182081 -2.472937 0.568557 11 1 0 -3.057551 -1.730098 -0.961456 12 6 0 -0.688527 0.920894 0.356133 13 6 0 -0.519325 -0.446398 0.839655 14 6 0 0.608543 1.497621 -0.198877 15 6 0 0.870694 -0.470109 1.379790 16 1 0 0.416007 1.799959 -1.247944 17 1 0 0.991836 2.380588 0.313548 18 1 0 1.265707 -0.565289 2.383401 19 1 0 0.900723 0.612816 1.851359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3419924 0.8042919 0.7427661 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 348.9048018755 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996703 0.080363 0.001133 -0.011159 Ang= 9.31 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) = 0.306762244952E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 1.0009 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 16 0.005397145 -0.003941701 0.006495713 2 8 0.006282894 0.011195312 0.002901387 3 8 0.000876169 -0.008687307 -0.007208869 4 6 -0.001011784 0.003122711 -0.000619330 5 6 0.000105949 -0.001023735 -0.004233625 6 6 -0.012208551 0.010247777 -0.020138000 7 6 0.001652759 -0.002879349 0.004785659 8 1 -0.000162494 0.000273164 -0.001018216 9 1 0.002371414 -0.006862448 0.009515630 10 1 0.001679951 -0.001043561 0.004558188 11 1 -0.004079836 0.003371247 -0.004943910 12 6 -0.004955153 -0.000469398 0.013364501 13 6 0.007757247 -0.007197765 0.008542817 14 6 -0.008425968 0.009842526 -0.007450585 15 6 -0.002760226 -0.052864211 -0.013223882 16 1 0.001333321 -0.002547783 -0.002401910 17 1 0.002566517 0.002473186 0.001583774 18 1 -0.002701355 0.038615256 0.019570363 19 1 0.006282001 0.008376079 -0.010079705 ------------------------------------------------------------------- Cartesian Forces: Max 0.052864211 RMS 0.011116811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026567445 RMS 0.006859546 Search for a saddle point. Step number 61 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00883 0.01190 0.01331 0.01407 0.01984 Eigenvalues --- 0.02461 0.02722 0.02940 0.03016 0.03330 Eigenvalues --- 0.04139 0.04657 0.05636 0.06694 0.08899 Eigenvalues --- 0.08955 0.09822 0.10782 0.10895 0.10969 Eigenvalues --- 0.12359 0.12971 0.14047 0.14911 0.15850 Eigenvalues --- 0.16336 0.17056 0.20458 0.21452 0.22997 Eigenvalues --- 0.25200 0.25920 0.26161 0.26415 0.26605 Eigenvalues --- 0.27443 0.27526 0.28141 0.28259 0.35198 Eigenvalues --- 0.39679 0.45629 0.47665 0.51138 0.51657 Eigenvalues --- 0.52209 0.53911 0.67338 0.71087 1.10125 Eigenvalues --- 6.54784 Eigenvectors required to have negative eigenvalues: D36 D39 D2 D5 D37 1 -0.40208 -0.36890 0.35486 0.33915 -0.18472 D34 D32 D27 D35 D40 1 -0.16526 -0.15566 0.15469 -0.15239 -0.15153 RFO step: Lambda0=4.598267693D-02 Lambda=-1.88252975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.19441667 RMS(Int)= 0.02456720 Iteration 2 RMS(Cart)= 0.02960409 RMS(Int)= 0.00271971 Iteration 3 RMS(Cart)= 0.00108450 RMS(Int)= 0.00262748 Iteration 4 RMS(Cart)= 0.00000576 RMS(Int)= 0.00262748 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00262748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73541 -0.00069 0.00000 0.00095 0.00095 2.73636 R2 2.71909 -0.00051 0.00000 -0.00170 -0.00170 2.71740 R3 3.36647 0.00750 0.00000 -0.03916 -0.03916 3.32731 R4 2.66632 0.00218 0.00000 0.03150 0.03257 2.69888 R5 2.63193 0.00087 0.00000 -0.01513 -0.01492 2.61701 R6 2.05762 -0.00013 0.00000 -0.00105 -0.00105 2.05657 R7 2.05067 -0.00016 0.00000 -0.00758 -0.00758 2.04310 R8 2.62285 0.00050 0.00000 -0.01938 -0.01866 2.60420 R9 2.67237 0.00151 0.00000 0.02520 0.02517 2.69754 R10 2.05748 0.00004 0.00000 -0.00132 -0.00132 2.05616 R11 2.60435 0.00312 0.00000 -0.02297 -0.02343 2.58092 R12 2.05767 -0.00026 0.00000 -0.00269 -0.00269 2.05498 R13 2.75920 -0.00626 0.00000 0.03212 0.03066 2.78987 R14 2.88023 -0.00984 0.00000 -0.00721 -0.00721 2.87302 R15 2.81846 0.01069 0.00000 0.01139 0.01139 2.82985 R16 2.09497 -0.00022 0.00000 0.01777 0.01777 2.11274 R17 2.06069 -0.00110 0.00000 -0.01473 -0.01473 2.04596 R18 2.04609 0.00437 0.00000 0.03379 0.03379 2.07988 R19 2.23276 0.00326 0.00000 0.04686 0.04686 2.27962 A1 2.04880 0.00081 0.00000 -0.01159 -0.01176 2.03705 A2 2.05836 -0.00227 0.00000 0.00854 0.00842 2.06678 A3 1.91831 0.00002 0.00000 0.01956 0.01943 1.93774 A4 2.10308 0.00024 0.00000 0.01010 0.00692 2.11001 A5 2.07949 -0.00011 0.00000 -0.01349 -0.01217 2.06732 A6 2.09764 -0.00021 0.00000 0.00568 0.00711 2.10475 A7 2.11529 0.00118 0.00000 -0.00120 -0.00010 2.11519 A8 2.04288 -0.00351 0.00000 -0.03307 -0.03559 2.00729 A9 2.12276 0.00236 0.00000 0.03469 0.03604 2.15880 A10 2.10809 -0.00071 0.00000 -0.00695 -0.00444 2.10366 A11 2.05739 0.00051 0.00000 -0.02500 -0.03045 2.02694 A12 2.10766 0.00022 0.00000 0.02430 0.02578 2.13344 A13 2.09545 0.00106 0.00000 -0.00336 -0.00756 2.08790 A14 2.10182 -0.00052 0.00000 0.01052 0.01226 2.11408 A15 2.08057 -0.00056 0.00000 -0.00955 -0.00748 2.07309 A16 2.03392 0.00844 0.00000 -0.00512 -0.01066 2.02325 A17 2.23265 0.00773 0.00000 0.06350 0.06631 2.29896 A18 1.95661 -0.01596 0.00000 -0.04137 -0.04012 1.91649 A19 2.06234 -0.00294 0.00000 -0.02598 -0.03087 2.03147 A20 2.32211 0.00458 0.00000 0.07952 0.08085 2.40296 A21 1.81606 -0.00095 0.00000 -0.05915 -0.05468 1.76139 A22 1.87547 0.00233 0.00000 -0.04071 -0.04042 1.83505 A23 2.02017 0.00385 0.00000 0.04467 0.04489 2.06506 A24 1.85969 -0.00231 0.00000 -0.03323 -0.03273 1.82697 A25 1.62092 0.02657 0.00000 0.04791 0.04042 1.66134 A26 2.34063 -0.01112 0.00000 0.01063 0.00007 2.34070 A27 1.71482 -0.00267 0.00000 0.00398 0.00610 1.72092 A28 2.31460 -0.01448 0.00000 -0.08433 -0.08964 2.22496 A29 1.72506 0.00173 0.00000 0.02393 0.02200 1.74707 A30 1.26752 0.00248 0.00000 -0.18545 -0.18777 1.07975 D1 -0.68988 -0.00615 0.00000 0.01597 0.01319 -0.67669 D2 2.57174 -0.01418 0.00000 0.24097 0.24421 2.81594 D3 -2.42414 -0.01183 0.00000 -0.01601 -0.01636 -2.44050 D4 -3.10249 -0.00490 0.00000 0.00135 -0.00150 -3.10399 D5 0.15912 -0.01293 0.00000 0.22635 0.22952 0.38864 D6 1.44643 -0.01058 0.00000 -0.03063 -0.03105 1.41539 D7 -2.97097 -0.00560 0.00000 -0.14635 -0.14455 -3.11552 D8 0.09969 -0.00505 0.00000 -0.13839 -0.13753 -0.03784 D9 0.25322 -0.00448 0.00000 -0.17837 -0.17693 0.07628 D10 -2.95931 -0.00393 0.00000 -0.17041 -0.16992 -3.12922 D11 0.24863 -0.00229 0.00000 0.12300 0.12269 0.37131 D12 -2.78125 -0.00197 0.00000 0.14852 0.14924 -2.63202 D13 -2.97642 -0.00341 0.00000 0.15445 0.15485 -2.82157 D14 0.27688 -0.00309 0.00000 0.17997 0.18140 0.45829 D15 -0.52006 0.00628 0.00000 -0.01259 -0.01036 -0.53042 D16 2.22452 0.00347 0.00000 0.03054 0.03316 2.25768 D17 2.55027 0.00678 0.00000 -0.00616 -0.00482 2.54546 D18 -0.98833 0.00397 0.00000 0.03697 0.03870 -0.94963 D19 2.84372 0.00435 0.00000 0.00342 0.00574 2.84946 D20 -0.40823 0.00404 0.00000 -0.02051 -0.01892 -0.42714 D21 -0.14721 0.00422 0.00000 0.05836 0.05947 -0.08774 D22 2.88403 0.00391 0.00000 0.03443 0.03481 2.91883 D23 -0.28088 0.00055 0.00000 -0.20360 -0.20075 -0.48163 D24 -2.92117 -0.00080 0.00000 -0.16655 -0.16484 -3.08601 D25 3.01133 0.00051 0.00000 -0.14586 -0.14318 2.86815 D26 0.37104 -0.00084 0.00000 -0.10881 -0.10727 0.26377 D27 0.62539 -0.00446 0.00000 0.19763 0.19616 0.82155 D28 -2.88665 -0.00175 0.00000 0.20597 0.20807 -2.67858 D29 -2.18073 -0.00649 0.00000 0.13866 0.13889 -2.04184 D30 0.59042 -0.00378 0.00000 0.14700 0.15081 0.74122 D31 -0.61943 0.00160 0.00000 -0.25589 -0.25481 -0.87424 D32 1.45570 0.00275 0.00000 -0.29979 -0.29911 1.15660 D33 2.13952 0.00321 0.00000 -0.20876 -0.20944 1.93008 D34 -2.06853 0.00436 0.00000 -0.25266 -0.25374 -2.32227 D35 1.61946 0.01066 0.00000 -0.11941 -0.12401 1.49545 D36 -1.63923 0.01879 0.00000 -0.32852 -0.32329 -1.96252 D37 -2.93909 0.01247 0.00000 -0.10567 -0.10834 -3.04742 D38 -1.07016 0.01011 0.00000 -0.08702 -0.09026 -1.16042 D39 1.95434 0.01824 0.00000 -0.29613 -0.28954 1.66480 D40 0.65448 0.01193 0.00000 -0.07328 -0.07458 0.57990 Item Value Threshold Converged? Maximum Force 0.026567 0.000450 NO RMS Force 0.006860 0.000300 NO Maximum Displacement 0.788179 0.001800 NO RMS Displacement 0.205953 0.001200 NO Predicted change in Energy= 2.847891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.483567 0.403725 0.536096 2 8 0 0.930907 0.437561 1.874070 3 8 0 2.901487 0.611332 0.416928 4 6 0 -3.035568 -0.603209 -0.024340 5 6 0 -1.931663 -1.229120 -0.679585 6 6 0 -1.674104 1.303262 0.625187 7 6 0 -2.847190 0.505513 0.783803 8 1 0 -4.023521 -1.045746 -0.136055 9 1 0 -2.076166 -2.080227 -1.330465 10 1 0 -1.627769 2.307131 1.042321 11 1 0 -3.509777 0.709609 1.621581 12 6 0 -0.712475 -0.619104 -0.478158 13 6 0 -0.748693 0.841584 -0.266879 14 6 0 0.634023 -1.170210 -0.036964 15 6 0 0.613469 1.232123 -0.751105 16 1 0 0.417485 -1.769308 0.881811 17 1 0 1.149239 -1.856632 -0.696939 18 1 0 0.889854 1.593527 -1.753289 19 1 0 0.768296 0.417221 -1.626994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448018 0.000000 3 O 1.437984 2.456959 0.000000 4 C 4.663753 4.518859 6.076056 0.000000 5 C 3.975910 4.182497 5.286676 1.428187 0.000000 6 C 3.284508 3.015830 4.632297 2.431070 2.860371 7 C 4.339030 3.932851 5.761344 1.384863 2.447171 8 H 5.734176 5.548618 7.141949 1.088288 2.169083 9 H 4.725015 5.064660 5.922407 2.192714 1.081161 10 H 3.682340 3.276266 4.876578 3.404372 3.944919 11 H 5.119114 4.456167 6.524197 2.158106 3.397716 12 C 2.626307 3.057813 3.921208 2.367059 1.378083 13 C 2.412359 2.750992 3.720810 2.715889 2.420239 14 C 1.878136 2.514979 2.919127 3.713159 2.645595 15 C 1.760738 2.761094 2.642861 4.148747 3.541260 16 H 2.445020 2.473550 3.471862 3.755592 2.871978 17 H 2.596413 3.452691 3.225200 4.419963 3.144206 18 H 2.647528 3.807319 3.117887 4.819113 4.132932 19 H 2.278322 3.504897 2.960709 4.251960 3.301182 6 7 8 9 10 6 C 0.000000 7 C 1.427477 0.000000 8 H 3.408385 2.153207 0.000000 9 H 3.928641 3.427923 2.507779 0.000000 10 H 1.088072 2.190810 4.286022 5.008002 0.000000 11 H 2.171386 1.087450 2.536630 4.307318 2.535660 12 C 2.416111 2.722924 3.355903 2.172777 3.422349 13 C 1.365765 2.370773 3.782014 3.380884 2.152814 14 C 3.447312 3.949753 4.660260 3.137897 4.286311 15 C 2.670624 3.854875 5.202754 4.305978 3.065154 16 H 3.725760 3.980266 4.613256 3.348004 4.563571 17 H 4.438943 4.872758 5.265888 3.294631 5.298464 18 H 3.509314 4.646085 5.807105 4.740519 3.829242 19 H 3.438417 4.346433 5.227302 3.796860 4.054396 11 12 13 14 15 11 H 0.000000 12 C 3.741561 0.000000 13 C 3.347728 1.476334 0.000000 14 C 4.843095 1.520337 2.451955 0.000000 15 C 4.785793 2.293396 1.497491 2.506317 0.000000 16 H 4.702730 2.109335 3.081594 1.118014 3.422486 17 H 5.802375 2.246179 3.326781 1.082677 3.135345 18 H 5.614963 3.014822 2.336593 3.263351 1.100624 19 H 5.379650 2.141606 2.081166 2.250814 1.206324 16 17 18 19 16 H 0.000000 17 H 1.742280 0.000000 18 H 4.298319 3.617561 0.000000 19 H 3.346353 2.486067 1.189294 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 16 0 1.656785 -0.086817 -0.131476 2 8 0 1.240401 -0.942002 -1.223281 3 8 0 3.072751 0.050891 0.077991 4 6 0 -2.992488 0.272123 -0.209061 5 6 0 -2.055393 1.332411 -0.015775 6 6 0 -1.316551 -1.412190 0.305166 7 6 0 -2.572685 -1.046359 -0.265786 8 1 0 -4.039940 0.526808 -0.358555 9 1 0 -2.380361 2.361272 0.053139 10 1 0 -1.087827 -2.454885 0.515816 11 1 0 -3.118924 -1.785749 -0.846711 12 6 0 -0.747716 0.930962 0.151352 13 6 0 -0.553474 -0.387179 0.787226 14 6 0 0.540184 1.370810 -0.526346 15 6 0 0.800282 -0.208824 1.402055 16 1 0 0.325156 1.321074 -1.622359 17 1 0 0.888107 2.382588 -0.360688 18 1 0 1.032343 0.091493 2.435172 19 1 0 0.754723 0.964834 1.677133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4431376 0.7737698 0.7104414 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 347.7748104373 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997496 0.069287 0.010035 -0.009968 Ang= 8.11 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) = 0.610480244415E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0018 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 16 -0.006644348 -0.006811540 0.008251515 2 8 0.005586730 0.012333772 0.001087204 3 8 0.000594032 -0.010320155 -0.009186663 4 6 -0.001844561 -0.002074088 -0.004344876 5 6 -0.001765856 0.005822740 -0.000036473 6 6 -0.016477865 0.015128212 -0.020508885 7 6 0.004613272 -0.003886436 0.007422142 8 1 0.000586920 -0.002135608 0.002968602 9 1 0.001258706 -0.006698257 0.008456645 10 1 0.000981380 -0.001180411 0.002805445 11 1 -0.005644578 0.005507653 -0.005971131 12 6 -0.000713602 -0.001772628 0.011181340 13 6 0.021475903 -0.014629251 0.006039487 14 6 -0.003693621 0.007054765 -0.002909157 15 6 -0.007183942 -0.046404059 -0.001758597 16 1 0.001550931 -0.001798242 -0.002982696 17 1 0.002008302 0.002386280 -0.003154030 18 1 0.002162455 0.049600647 0.010923488 19 1 0.003149742 -0.000123395 -0.008283359 ------------------------------------------------------------------- Cartesian Forces: Max 0.049600647 RMS 0.011598182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022268601 RMS 0.006591581 Search for a saddle point. Step number 62 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00553 0.01193 0.01313 0.01562 0.01926 Eigenvalues --- 0.02282 0.02435 0.02773 0.02997 0.03254 Eigenvalues --- 0.03919 0.04354 0.05527 0.06520 0.08868 Eigenvalues --- 0.08895 0.09811 0.10701 0.10860 0.10969 Eigenvalues --- 0.12084 0.12894 0.13987 0.14746 0.15853 Eigenvalues --- 0.16310 0.17182 0.20330 0.21384 0.22915 Eigenvalues --- 0.25182 0.25905 0.26171 0.26400 0.26578 Eigenvalues --- 0.27399 0.27528 0.28131 0.28224 0.35136 Eigenvalues --- 0.39596 0.45268 0.47659 0.50856 0.51460 Eigenvalues --- 0.51822 0.53940 0.67173 0.70804 1.08292 Eigenvalues --- 6.48362 Eigenvectors required to have negative eigenvalues: D2 D5 D39 D36 D40 1 0.44467 0.43054 -0.42654 -0.35460 -0.18733 A30 D34 D32 D33 D31 1 -0.15925 -0.15836 -0.14189 -0.13927 -0.12280 RFO step: Lambda0=4.350227028D-02 Lambda=-2.62485919D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.10447403 RMS(Int)= 0.02431185 Iteration 2 RMS(Cart)= 0.03008429 RMS(Int)= 0.00744960 Iteration 3 RMS(Cart)= 0.00115831 RMS(Int)= 0.00740259 Iteration 4 RMS(Cart)= 0.00005047 RMS(Int)= 0.00740257 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00740257 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00740257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73636 -0.00084 0.00000 -0.00212 -0.00212 2.73423 R2 2.71740 -0.00014 0.00000 0.00463 0.00463 2.72203 R3 3.32731 0.00214 0.00000 0.00330 0.00330 3.33062 R4 2.69888 0.00003 0.00000 0.00860 0.00810 2.70698 R5 2.61701 0.00338 0.00000 -0.00806 -0.00782 2.60919 R6 2.05657 0.00003 0.00000 -0.00254 -0.00254 2.05402 R7 2.04310 0.00001 0.00000 -0.00126 -0.00126 2.04184 R8 2.60420 0.00065 0.00000 -0.00557 -0.00626 2.59794 R9 2.69754 0.00246 0.00000 0.00846 0.00903 2.70657 R10 2.05616 0.00003 0.00000 -0.00381 -0.00381 2.05235 R11 2.58092 0.00450 0.00000 0.00174 0.00207 2.58299 R12 2.05498 -0.00013 0.00000 -0.00127 -0.00127 2.05371 R13 2.78987 -0.00585 0.00000 0.02295 0.02299 2.81286 R14 2.87302 -0.00551 0.00000 0.00083 0.00083 2.87385 R15 2.82985 -0.00291 0.00000 -0.01654 -0.01654 2.81331 R16 2.11274 -0.00179 0.00000 0.00522 0.00522 2.11796 R17 2.04596 0.00137 0.00000 0.00213 0.00213 2.04809 R18 2.07988 0.00688 0.00000 0.02365 0.02365 2.10353 R19 2.27962 0.00650 0.00000 0.08634 0.08634 2.36596 A1 2.03705 0.00343 0.00000 0.01242 0.01249 2.04954 A2 2.06678 -0.00325 0.00000 0.02083 0.02088 2.08766 A3 1.93774 -0.00179 0.00000 -0.02938 -0.02933 1.90841 A4 2.11001 -0.00093 0.00000 0.00181 0.00021 2.11022 A5 2.06732 0.00070 0.00000 -0.00034 -0.00030 2.06703 A6 2.10475 0.00020 0.00000 0.00111 0.00116 2.10591 A7 2.11519 -0.00065 0.00000 -0.01554 -0.01566 2.09952 A8 2.00729 0.00031 0.00000 0.01815 0.01500 2.02229 A9 2.15880 0.00040 0.00000 0.00247 0.00235 2.16116 A10 2.10366 0.00077 0.00000 0.00270 0.00231 2.10597 A11 2.02694 -0.00022 0.00000 -0.00381 -0.00370 2.02325 A12 2.13344 -0.00011 0.00000 -0.00446 -0.00467 2.12877 A13 2.08790 0.00122 0.00000 0.01118 0.01122 2.09911 A14 2.11408 -0.00099 0.00000 -0.00445 -0.00456 2.10952 A15 2.07309 -0.00026 0.00000 -0.00421 -0.00434 2.06875 A16 2.02325 0.00579 0.00000 0.02231 0.02124 2.04449 A17 2.29896 0.00651 0.00000 0.02137 0.02168 2.32064 A18 1.91649 -0.01208 0.00000 -0.04153 -0.04080 1.87569 A19 2.03147 0.00019 0.00000 0.02449 0.02048 2.05195 A20 2.40296 0.00363 0.00000 0.04466 0.04174 2.44470 A21 1.76139 -0.00437 0.00000 -0.00830 -0.01267 1.74872 A22 1.83505 0.00335 0.00000 -0.01275 -0.01284 1.82221 A23 2.06506 -0.00167 0.00000 -0.00641 -0.00647 2.05859 A24 1.82697 -0.00036 0.00000 -0.00902 -0.00918 1.81779 A25 1.66134 -0.00480 0.00000 -0.11010 -0.13081 1.53053 A26 2.34070 0.00404 0.00000 0.08959 0.04162 2.38232 A27 1.72092 -0.00494 0.00000 -0.09798 -0.09010 1.63081 A28 2.22496 0.00251 0.00000 -0.11099 -0.11902 2.10594 A29 1.74707 -0.00072 0.00000 -0.07769 -0.08688 1.66019 A30 1.07975 0.00970 0.00000 -0.12832 -0.12143 0.95832 D1 -0.67669 -0.01045 0.00000 -0.09055 -0.09274 -0.76942 D2 2.81594 -0.01557 0.00000 0.34453 0.35309 -3.11415 D3 -2.44050 -0.00828 0.00000 0.01948 0.01308 -2.42742 D4 -3.10399 -0.00994 0.00000 -0.09910 -0.10126 3.07793 D5 0.38864 -0.01506 0.00000 0.33598 0.34456 0.73320 D6 1.41539 -0.00777 0.00000 0.01092 0.00455 1.41994 D7 -3.11552 -0.00296 0.00000 -0.17075 -0.17096 2.99670 D8 -0.03784 -0.00193 0.00000 -0.08522 -0.08565 -0.12349 D9 0.07628 -0.00240 0.00000 -0.22943 -0.22948 -0.15319 D10 -3.12922 -0.00138 0.00000 -0.14390 -0.14416 3.00980 D11 0.37131 -0.00468 0.00000 0.00292 0.00290 0.37421 D12 -2.63202 -0.00449 0.00000 -0.01813 -0.01818 -2.65020 D13 -2.82157 -0.00523 0.00000 0.06281 0.06267 -2.75890 D14 0.45829 -0.00504 0.00000 0.04176 0.04159 0.49988 D15 -0.53042 0.00636 0.00000 0.13887 0.13788 -0.39255 D16 2.25768 0.00488 0.00000 0.13922 0.13849 2.39617 D17 2.54546 0.00737 0.00000 0.22609 0.22583 2.77129 D18 -0.94963 0.00589 0.00000 0.22644 0.22645 -0.72318 D19 2.84946 0.00549 0.00000 -0.00399 -0.00430 2.84516 D20 -0.42714 0.00524 0.00000 0.01651 0.01623 -0.41091 D21 -0.08774 0.00316 0.00000 0.02596 0.02598 -0.06176 D22 2.91883 0.00291 0.00000 0.04645 0.04652 2.96535 D23 -0.48163 0.00347 0.00000 0.02516 0.02561 -0.45602 D24 -3.08601 0.00659 0.00000 -0.14702 -0.14857 3.04861 D25 2.86815 0.00098 0.00000 0.05475 0.05543 2.92358 D26 0.26377 0.00411 0.00000 -0.11743 -0.11875 0.14502 D27 0.82155 -0.00796 0.00000 -0.11301 -0.11252 0.70903 D28 -2.67858 -0.00812 0.00000 0.01429 0.01231 -2.66627 D29 -2.04184 -0.00972 0.00000 -0.12299 -0.12238 -2.16422 D30 0.74122 -0.00988 0.00000 0.00430 0.00245 0.74367 D31 -0.87424 0.00228 0.00000 -0.13047 -0.13034 -1.00458 D32 1.15660 0.00333 0.00000 -0.15496 -0.15471 1.00189 D33 1.93008 0.00338 0.00000 -0.12109 -0.12134 1.80873 D34 -2.32227 0.00444 0.00000 -0.14558 -0.14571 -2.46798 D35 1.49545 0.01476 0.00000 0.15650 0.13725 1.63269 D36 -1.96252 0.01999 0.00000 -0.17614 -0.15573 -2.11825 D37 -3.04742 0.00868 0.00000 0.02512 0.02442 -3.02301 D38 -1.16042 0.01704 0.00000 -0.00336 -0.02292 -1.18334 D39 1.66480 0.02227 0.00000 -0.33601 -0.31589 1.34891 D40 0.57990 0.01096 0.00000 -0.13474 -0.13575 0.44415 Item Value Threshold Converged? Maximum Force 0.022269 0.000450 NO RMS Force 0.006592 0.000300 NO Maximum Displacement 0.423925 0.001800 NO RMS Displacement 0.118910 0.001200 NO Predicted change in Energy= 1.671350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.369866 0.358056 0.562927 2 8 0 0.854016 0.451537 1.911505 3 8 0 2.800321 0.387000 0.396163 4 6 0 -3.009942 -0.577216 -0.051565 5 6 0 -1.876754 -1.215486 -0.651956 6 6 0 -1.664592 1.316035 0.694811 7 6 0 -2.852176 0.519205 0.772675 8 1 0 -3.999874 -0.971475 -0.266127 9 1 0 -1.995226 -2.148161 -1.184452 10 1 0 -1.638093 2.313918 1.122652 11 1 0 -3.568744 0.731262 1.561755 12 6 0 -0.669284 -0.581681 -0.477872 13 6 0 -0.704682 0.874716 -0.172438 14 6 0 0.726474 -1.084473 -0.143485 15 6 0 0.612857 1.292088 -0.725824 16 1 0 0.601884 -1.626546 0.829536 17 1 0 1.172373 -1.820904 -0.801871 18 1 0 0.754116 1.416322 -1.822955 19 1 0 0.688861 0.354835 -1.552453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446894 0.000000 3 O 1.440434 2.467494 0.000000 4 C 4.520514 4.454453 5.906719 0.000000 5 C 3.806903 4.099683 5.053864 1.432471 0.000000 6 C 3.184815 2.927642 4.570311 2.439558 2.875307 7 C 4.230319 3.877805 5.666565 1.380725 2.447483 8 H 5.593665 5.507022 6.966113 1.086942 2.171646 9 H 4.545140 4.945863 5.650013 2.186539 1.080496 10 H 3.631322 3.209573 4.892884 3.408726 3.957636 11 H 5.052406 4.445378 6.483989 2.151087 3.398996 12 C 2.474773 3.016141 3.706810 2.379167 1.374771 13 C 2.260851 2.636558 3.584162 2.727076 2.443898 14 C 1.730278 2.568769 2.599479 3.771812 2.655655 15 C 1.762486 2.778522 2.619740 4.132021 3.534338 16 H 2.144650 2.356407 3.012524 3.862994 2.916750 17 H 2.578671 3.553554 2.993382 4.427355 3.112263 18 H 2.681698 3.858365 3.189191 4.613042 3.901170 19 H 2.222298 3.469241 2.873395 4.099089 3.139934 6 7 8 9 10 6 C 0.000000 7 C 1.432257 0.000000 8 H 3.407293 2.149057 0.000000 9 H 3.954947 3.417536 2.499305 0.000000 10 H 1.086057 2.194875 4.277911 5.035913 0.000000 11 H 2.172406 1.086777 2.535022 4.278865 2.534764 12 C 2.442775 2.746058 3.360000 2.170538 3.447428 13 C 1.366862 2.373049 3.778292 3.439108 2.149376 14 C 3.490326 4.027142 4.729290 3.102047 4.329358 15 C 2.684315 3.853479 5.158713 4.341399 3.086709 16 H 3.716698 4.066695 4.775539 3.327643 4.542100 17 H 4.486514 4.914499 5.268841 3.207358 5.357169 18 H 3.492757 4.532931 5.543078 4.546659 3.899351 19 H 3.393058 4.239361 5.039640 3.688460 4.050790 11 12 13 14 15 11 H 0.000000 12 C 3.780313 0.000000 13 C 3.351248 1.488501 0.000000 14 C 4.965243 1.520775 2.426410 0.000000 15 C 4.799305 2.283939 1.488738 2.449504 0.000000 16 H 4.846601 2.101648 2.994558 1.120775 3.307217 17 H 5.880346 2.243290 3.344531 1.083802 3.163789 18 H 5.532873 2.797737 2.268398 3.012534 1.113142 19 H 5.288401 1.968844 2.028960 2.014501 1.252012 16 17 18 19 16 H 0.000000 17 H 1.739172 0.000000 18 H 4.039545 3.420115 0.000000 19 H 3.099565 2.351807 1.097353 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 16 0 1.557843 -0.141304 -0.135987 2 8 0 1.172833 -1.083285 -1.164549 3 8 0 2.963412 0.131545 0.021428 4 6 0 -2.933892 0.360921 -0.220498 5 6 0 -1.932099 1.379342 -0.114661 6 6 0 -1.332685 -1.399545 0.316480 7 6 0 -2.588346 -0.975851 -0.226805 8 1 0 -3.975386 0.664521 -0.288015 9 1 0 -2.195976 2.419039 -0.244544 10 1 0 -1.161838 -2.441966 0.568845 11 1 0 -3.207377 -1.709359 -0.736561 12 6 0 -0.652732 0.939207 0.129261 13 6 0 -0.504136 -0.404013 0.753211 14 6 0 0.704027 1.334055 -0.432930 15 6 0 0.798387 -0.227231 1.452157 16 1 0 0.605583 1.173178 -1.537721 17 1 0 1.009520 2.369944 -0.342186 18 1 0 0.857517 0.341459 2.407238 19 1 0 0.701373 1.016656 1.556407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4291057 0.8181885 0.7394288 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 350.9319636627 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.016385 0.001471 0.013520 Ang= 2.44 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) = 0.107960192142 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0031 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 16 0.079118924 0.045158229 -0.000144482 2 8 -0.001155761 0.005758457 0.002059740 3 8 0.006143946 -0.000919056 0.001854085 4 6 -0.000598459 -0.000655701 -0.006724853 5 6 0.004391246 0.006280130 0.003070526 6 6 -0.012357193 0.010215575 -0.025482483 7 6 0.006133422 -0.003461674 0.008403752 8 1 -0.000390177 -0.004539182 0.005343953 9 1 0.000928842 -0.003742847 0.003556093 10 1 0.001108166 -0.000435056 0.004256469 11 1 -0.005721742 0.005939123 -0.005298734 12 6 -0.022912641 -0.006716193 0.012332536 13 6 -0.012623339 -0.008305171 -0.004290259 14 6 -0.043854581 -0.038014493 0.015472589 15 6 -0.023411206 -0.047748831 0.015751177 16 1 -0.005787701 -0.026145249 -0.001925729 17 1 0.007768189 0.006454169 -0.004573662 18 1 0.010530062 0.053995992 -0.001694615 19 1 0.012690004 0.006881777 -0.021966104 ------------------------------------------------------------------- Cartesian Forces: Max 0.079118924 RMS 0.019614631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186266261 RMS 0.040321239 Search for a saddle point. Step number 63 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06736 0.00743 0.01125 0.01301 0.01572 Eigenvalues --- 0.02123 0.02434 0.02780 0.02998 0.03246 Eigenvalues --- 0.03883 0.05436 0.05676 0.08169 0.08817 Eigenvalues --- 0.09463 0.10057 0.10653 0.10887 0.10990 Eigenvalues --- 0.12939 0.13695 0.13976 0.15073 0.15736 Eigenvalues --- 0.16263 0.17101 0.20136 0.22858 0.24095 Eigenvalues --- 0.25344 0.25900 0.26204 0.26411 0.26626 Eigenvalues --- 0.27412 0.28118 0.28134 0.30766 0.35009 Eigenvalues --- 0.39717 0.45863 0.47714 0.50935 0.51576 Eigenvalues --- 0.52069 0.54036 0.66530 0.69863 1.04039 Eigenvalues --- 6.52986 Eigenvectors required to have negative eigenvalues: D9 D7 D17 D2 D38 1 0.32705 0.31094 -0.29431 -0.25162 0.23773 D5 D34 D24 D30 A28 1 -0.23571 0.23133 0.23041 -0.19404 0.19295 RFO step: Lambda0=8.796663834D-03 Lambda=-9.93030696D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09475630 RMS(Int)= 0.01920629 Iteration 2 RMS(Cart)= 0.01422133 RMS(Int)= 0.00401370 Iteration 3 RMS(Cart)= 0.00104936 RMS(Int)= 0.00398094 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00398094 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00398094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73423 0.00270 0.00000 -0.00188 -0.00188 2.73236 R2 2.72203 0.00587 0.00000 -0.00246 -0.00246 2.71956 R3 3.33062 0.01238 0.00000 0.00625 0.00625 3.33686 R4 2.70698 -0.01521 0.00000 -0.00904 -0.00906 2.69792 R5 2.60919 -0.00970 0.00000 0.00736 0.00736 2.61655 R6 2.05402 0.00095 0.00000 0.00145 0.00145 2.05547 R7 2.04184 0.00138 0.00000 0.00260 0.00260 2.04444 R8 2.59794 -0.00460 0.00000 -0.00318 -0.00319 2.59475 R9 2.70657 -0.00242 0.00000 -0.00417 -0.00418 2.70240 R10 2.05235 0.00130 0.00000 0.00220 0.00220 2.05455 R11 2.58299 0.01009 0.00000 0.00249 0.00249 2.58548 R12 2.05371 0.00108 0.00000 0.00123 0.00123 2.05494 R13 2.81286 0.07324 0.00000 -0.01472 -0.01468 2.79818 R14 2.87385 -0.01738 0.00000 -0.00683 -0.00683 2.86702 R15 2.81331 0.09350 0.00000 0.01912 0.01912 2.83243 R16 2.11796 0.01162 0.00000 -0.00013 -0.00013 2.11783 R17 2.04809 0.00159 0.00000 0.00059 0.00059 2.04868 R18 2.10353 0.00903 0.00000 0.00308 0.00308 2.10661 R19 2.36596 0.01012 0.00000 -0.02915 -0.02915 2.33681 A1 2.04954 -0.00008 0.00000 0.00454 0.00457 2.05411 A2 2.08766 -0.01068 0.00000 -0.02645 -0.02643 2.06123 A3 1.90841 0.00726 0.00000 0.01586 0.01588 1.92428 A4 2.11022 -0.00650 0.00000 -0.00288 -0.00301 2.10720 A5 2.06703 0.00334 0.00000 0.00471 0.00460 2.07163 A6 2.10591 0.00319 0.00000 -0.00162 -0.00172 2.10419 A7 2.09952 -0.00593 0.00000 0.00514 0.00516 2.10468 A8 2.02229 0.01211 0.00000 -0.00380 -0.00383 2.01846 A9 2.16116 -0.00645 0.00000 -0.00127 -0.00126 2.15990 A10 2.10597 -0.01903 0.00000 -0.00643 -0.00647 2.09951 A11 2.02325 0.03001 0.00000 0.01177 0.01168 2.03493 A12 2.12877 -0.01254 0.00000 -0.00223 -0.00222 2.12656 A13 2.09911 0.00313 0.00000 0.00193 0.00187 2.10098 A14 2.10952 -0.00112 0.00000 -0.00245 -0.00242 2.10710 A15 2.06875 -0.00091 0.00000 0.00121 0.00122 2.06997 A16 2.04449 0.00435 0.00000 0.02139 0.02148 2.06598 A17 2.32064 -0.09808 0.00000 -0.03920 -0.03926 2.28138 A18 1.87569 0.09245 0.00000 0.01671 0.01671 1.89240 A19 2.05195 -0.05178 0.00000 -0.01564 -0.01569 2.03626 A20 2.44470 -0.10927 0.00000 -0.02111 -0.02108 2.42362 A21 1.74872 0.16495 0.00000 0.03244 0.03232 1.78104 A22 1.82221 -0.00407 0.00000 0.01491 0.01490 1.83711 A23 2.05859 0.00443 0.00000 -0.00158 -0.00159 2.05700 A24 1.81779 -0.00729 0.00000 -0.00348 -0.00349 1.81430 A25 1.53053 0.18627 0.00000 0.14113 0.11998 1.65051 A26 2.38232 -0.03396 0.00000 0.05249 0.03196 2.41428 A27 1.63081 0.02391 0.00000 0.07775 0.07282 1.70364 A28 2.10594 -0.08042 0.00000 0.05232 0.03291 2.13886 A29 1.66019 0.03635 0.00000 0.10107 0.09629 1.75648 A30 0.95832 -0.01660 0.00000 0.09443 0.09365 1.05197 D1 -0.76942 0.04334 0.00000 0.03178 0.03491 -0.73452 D2 -3.11415 -0.05007 0.00000 -0.31318 -0.31440 2.85464 D3 -2.42742 -0.00283 0.00000 -0.07481 -0.07673 -2.50415 D4 3.07793 0.04703 0.00000 0.03573 0.03886 3.11679 D5 0.73320 -0.04639 0.00000 -0.30923 -0.31044 0.42276 D6 1.41994 0.00085 0.00000 -0.07087 -0.07278 1.34716 D7 2.99670 -0.00662 0.00000 0.02435 0.02434 3.02104 D8 -0.12349 0.00709 0.00000 0.02085 0.02085 -0.10264 D9 -0.15319 -0.00219 0.00000 0.05190 0.05191 -0.10129 D10 3.00980 0.01152 0.00000 0.04840 0.04842 3.05822 D11 0.37421 0.00846 0.00000 -0.02585 -0.02589 0.34832 D12 -2.65020 -0.00254 0.00000 -0.03279 -0.03287 -2.68307 D13 -2.75890 0.00393 0.00000 -0.05404 -0.05401 -2.81291 D14 0.49988 -0.00707 0.00000 -0.06098 -0.06099 0.43889 D15 -0.39255 -0.02231 0.00000 -0.00825 -0.00826 -0.40081 D16 2.39617 -0.00617 0.00000 -0.00728 -0.00736 2.38881 D17 2.77129 -0.00808 0.00000 -0.01198 -0.01195 2.75934 D18 -0.72318 0.00806 0.00000 -0.01101 -0.01105 -0.73423 D19 2.84516 -0.01106 0.00000 0.02226 0.02214 2.86730 D20 -0.41091 -0.00033 0.00000 0.02879 0.02872 -0.38218 D21 -0.06176 -0.00252 0.00000 0.00823 0.00815 -0.05362 D22 2.96535 0.00821 0.00000 0.01476 0.01474 2.98009 D23 -0.45602 0.00646 0.00000 0.01613 0.01614 -0.43988 D24 3.04861 -0.04734 0.00000 0.02966 0.02943 3.07804 D25 2.92358 0.01597 0.00000 0.00247 0.00250 2.92608 D26 0.14502 -0.03784 0.00000 0.01601 0.01579 0.16081 D27 0.70903 0.00292 0.00000 -0.01427 -0.01421 0.69482 D28 -2.66627 -0.00150 0.00000 -0.03015 -0.03030 -2.69657 D29 -2.16422 0.02399 0.00000 -0.00352 -0.00350 -2.16772 D30 0.74367 0.01957 0.00000 -0.01939 -0.01960 0.72407 D31 -1.00458 0.01902 0.00000 0.08591 0.08591 -0.91867 D32 1.00189 0.00938 0.00000 0.09122 0.09124 1.09313 D33 1.80873 0.02480 0.00000 0.08875 0.08874 1.89747 D34 -2.46798 0.01516 0.00000 0.09407 0.09407 -2.37392 D35 1.63269 -0.02812 0.00000 0.00687 0.00149 1.63418 D36 -2.11825 0.04390 0.00000 0.25913 0.26249 -1.85576 D37 -3.02301 0.01091 0.00000 0.09376 0.09557 -2.92744 D38 -1.18334 -0.05680 0.00000 0.02362 0.01838 -1.16496 D39 1.34891 0.01522 0.00000 0.27588 0.27938 1.62829 D40 0.44415 -0.01776 0.00000 0.11051 0.11246 0.55661 Item Value Threshold Converged? Maximum Force 0.186266 0.000450 NO RMS Force 0.040321 0.000300 NO Maximum Displacement 0.411464 0.001800 NO RMS Displacement 0.103959 0.001200 NO Predicted change in Energy=-6.257325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.521290 0.374682 0.548113 2 8 0 1.026814 0.417979 1.906144 3 8 0 2.937952 0.528660 0.346976 4 6 0 -3.049626 -0.599755 -0.048784 5 6 0 -1.918174 -1.249384 -0.628492 6 6 0 -1.696432 1.309030 0.651371 7 6 0 -2.891526 0.528482 0.738143 8 1 0 -4.038199 -1.018972 -0.222239 9 1 0 -2.030908 -2.190961 -1.149233 10 1 0 -1.667193 2.314802 1.063213 11 1 0 -3.623035 0.779753 1.502509 12 6 0 -0.714079 -0.612421 -0.455910 13 6 0 -0.720510 0.843681 -0.187043 14 6 0 0.652566 -1.161337 -0.091550 15 6 0 0.628107 1.260765 -0.690877 16 1 0 0.489894 -1.763515 0.839526 17 1 0 1.116849 -1.860826 -0.777447 18 1 0 0.791569 1.634060 -1.728491 19 1 0 0.786041 0.454308 -1.614904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445900 0.000000 3 O 1.439131 2.468948 0.000000 4 C 4.711591 4.634101 6.105820 0.000000 5 C 3.981445 4.228171 5.262598 1.427678 0.000000 6 C 3.352224 3.128018 4.709475 2.442296 2.869268 7 C 4.419583 4.090211 5.842588 1.384618 2.444568 8 H 5.783047 5.678838 7.168393 1.087707 2.170861 9 H 4.699109 5.048917 5.858716 2.186484 1.081872 10 H 3.767733 3.400903 4.991058 3.412082 3.953262 11 H 5.247764 4.681335 6.666697 2.153683 3.400752 12 C 2.641838 3.109940 3.909478 2.370800 1.373081 13 C 2.405428 2.759673 3.710628 2.743611 2.451570 14 C 1.877020 2.573923 2.876001 3.744787 2.627692 15 C 1.765791 2.759307 2.636001 4.171275 3.576071 16 H 2.391774 2.486940 3.389640 3.830357 2.866740 17 H 2.630243 3.521749 3.207863 4.413702 3.099582 18 H 2.702120 3.839892 3.183777 4.750382 4.106940 19 H 2.285952 3.529457 2.912940 4.275059 3.344900 6 7 8 9 10 6 C 0.000000 7 C 1.430047 0.000000 8 H 3.415649 2.152163 0.000000 9 H 3.950188 3.420266 2.502417 0.000000 10 H 1.087220 2.189886 4.288136 5.032803 0.000000 11 H 2.171720 1.087427 2.526367 4.288559 2.524812 12 C 2.425502 2.732892 3.357032 2.169453 3.432899 13 C 1.368177 2.380888 3.804967 3.442674 2.150243 14 C 3.488901 4.013037 4.694745 3.062655 4.335700 15 C 2.684667 3.868611 5.214521 4.381194 3.075097 16 H 3.775706 4.086261 4.710129 3.239185 4.619061 17 H 4.472589 4.906412 5.252761 3.186784 5.345539 18 H 3.458257 4.568564 5.712621 4.788810 3.781869 19 H 3.468317 4.366559 5.232912 3.892236 4.080699 11 12 13 14 15 11 H 0.000000 12 C 3.773006 0.000000 13 C 3.359065 1.480731 0.000000 14 C 4.958791 1.517163 2.431986 0.000000 15 C 4.807756 2.316354 1.498858 2.495269 0.000000 16 H 4.880977 2.110147 3.052276 1.120706 3.392271 17 H 5.885351 2.239240 3.322473 1.084112 3.160806 18 H 5.536960 2.988832 2.299380 3.242398 1.114770 19 H 5.409633 2.175210 2.111894 2.224574 1.236585 16 17 18 19 16 H 0.000000 17 H 1.736992 0.000000 18 H 4.269570 3.636553 0.000000 19 H 3.321244 2.484072 1.185220 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 16 0 1.675091 -0.093891 -0.138964 2 8 0 1.312917 -0.912829 -1.274216 3 8 0 3.076279 0.100131 0.125844 4 6 0 -3.017220 0.329207 -0.186946 5 6 0 -2.033178 1.351140 -0.027009 6 6 0 -1.376490 -1.429436 0.237308 7 6 0 -2.648233 -1.003401 -0.258876 8 1 0 -4.062372 0.618913 -0.269608 9 1 0 -2.310036 2.395522 -0.082335 10 1 0 -1.183692 -2.484013 0.418259 11 1 0 -3.271111 -1.724942 -0.782227 12 6 0 -0.747625 0.912247 0.173191 13 6 0 -0.545817 -0.451800 0.712831 14 6 0 0.565547 1.394961 -0.413622 15 6 0 0.794493 -0.331908 1.372960 16 1 0 0.411514 1.391538 -1.523687 17 1 0 0.874691 2.410967 -0.195765 18 1 0 0.910866 -0.080681 2.452800 19 1 0 0.766247 0.850480 1.733933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4454342 0.7605202 0.6951985 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 346.6712712782 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999211 -0.038451 0.002041 -0.009761 Ang= -4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.515688805252E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0015 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 16 -0.001358996 0.000019067 -0.008356520 2 8 0.004443901 0.007682552 -0.001016451 3 8 -0.000830422 -0.009562670 -0.005496147 4 6 -0.001879586 0.001618854 -0.003175014 5 6 0.000204715 0.005028962 0.001558971 6 6 -0.010352296 0.011981393 -0.023809770 7 6 0.004603861 -0.004497257 0.006069701 8 1 0.000225314 -0.003066676 0.004269313 9 1 0.001064680 -0.003047297 0.004608274 10 1 0.001073667 -0.001054683 0.003784822 11 1 -0.004414372 0.005034723 -0.005623955 12 6 0.004572992 0.002732360 0.014948774 13 6 0.009185703 -0.016725806 -0.000733815 14 6 -0.004559993 0.002624752 0.012191956 15 6 -0.012308003 -0.051564647 -0.007769043 16 1 -0.000459600 -0.005057479 -0.004608528 17 1 0.003742721 0.005564737 -0.003041874 18 1 0.004746281 0.044440095 0.016554965 19 1 0.002299432 0.007849020 -0.000355658 ------------------------------------------------------------------- Cartesian Forces: Max 0.051564647 RMS 0.011447433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027244299 RMS 0.006780537 Search for a saddle point. Step number 64 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12205 0.00760 0.01311 0.01568 0.02151 Eigenvalues --- 0.02322 0.02456 0.02784 0.03008 0.03272 Eigenvalues --- 0.04230 0.05514 0.05843 0.08399 0.08872 Eigenvalues --- 0.09585 0.10316 0.10691 0.10892 0.10995 Eigenvalues --- 0.12997 0.14015 0.14781 0.15612 0.15819 Eigenvalues --- 0.16360 0.17146 0.20311 0.22911 0.24452 Eigenvalues --- 0.25644 0.25935 0.26223 0.26416 0.26660 Eigenvalues --- 0.27439 0.28128 0.28243 0.32339 0.35936 Eigenvalues --- 0.39731 0.46354 0.47786 0.51024 0.51696 Eigenvalues --- 0.52146 0.54122 0.67450 0.70819 1.08283 Eigenvalues --- 6.66109 Eigenvectors required to have negative eigenvalues: D2 D5 D9 D38 D39 1 0.28518 0.27632 -0.26105 -0.25123 -0.25091 D7 D34 A28 D17 D40 1 -0.24699 -0.22499 -0.21928 0.21884 -0.21491 RFO step: Lambda0=1.167525813D-02 Lambda=-3.04572263D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11885568 RMS(Int)= 0.02883445 Iteration 2 RMS(Cart)= 0.02411807 RMS(Int)= 0.00184237 Iteration 3 RMS(Cart)= 0.00111370 RMS(Int)= 0.00132360 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00132360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73236 -0.00224 0.00000 -0.00275 -0.00275 2.72960 R2 2.71956 -0.00107 0.00000 -0.00466 -0.00466 2.71491 R3 3.33686 -0.00836 0.00000 -0.02786 -0.02786 3.30900 R4 2.69792 0.00054 0.00000 0.00846 0.00857 2.70649 R5 2.61655 0.00058 0.00000 -0.00581 -0.00599 2.61056 R6 2.05547 0.00030 0.00000 -0.00012 -0.00012 2.05535 R7 2.04444 0.00032 0.00000 0.00289 0.00289 2.04733 R8 2.59475 -0.00188 0.00000 -0.01822 -0.01809 2.57666 R9 2.70240 0.00042 0.00000 0.00920 0.00916 2.71156 R10 2.05455 0.00049 0.00000 0.00167 0.00167 2.05622 R11 2.58548 -0.00133 0.00000 -0.01006 -0.00989 2.57559 R12 2.05494 0.00018 0.00000 0.00134 0.00134 2.05628 R13 2.79818 -0.01124 0.00000 -0.01386 -0.01403 2.78414 R14 2.86702 -0.00119 0.00000 -0.00261 -0.00261 2.86441 R15 2.83243 -0.00086 0.00000 0.00491 0.00491 2.83734 R16 2.11783 -0.00104 0.00000 0.00492 0.00492 2.12274 R17 2.04868 -0.00006 0.00000 -0.00065 -0.00065 2.04802 R18 2.10661 0.00017 0.00000 0.01546 0.01546 2.12207 R19 2.33681 -0.00456 0.00000 0.00605 0.00605 2.34286 A1 2.05411 0.00101 0.00000 0.01748 0.01757 2.07167 A2 2.06123 -0.00318 0.00000 -0.03104 -0.03098 2.03025 A3 1.92428 0.00336 0.00000 0.02216 0.02223 1.94651 A4 2.10720 -0.00254 0.00000 -0.01051 -0.01122 2.09598 A5 2.07163 0.00138 0.00000 0.00485 0.00509 2.07672 A6 2.10419 0.00112 0.00000 0.00606 0.00629 2.11048 A7 2.10468 0.00088 0.00000 -0.00769 -0.01281 2.09187 A8 2.01846 -0.00122 0.00000 0.00326 -0.00256 2.01589 A9 2.15990 0.00031 0.00000 0.00129 -0.00430 2.15560 A10 2.09951 -0.00018 0.00000 -0.01135 -0.01107 2.08844 A11 2.03493 0.00040 0.00000 -0.00223 -0.00299 2.03194 A12 2.12656 -0.00001 0.00000 0.00702 0.00700 2.13355 A13 2.10098 0.00028 0.00000 0.00909 0.00755 2.10853 A14 2.10710 -0.00020 0.00000 -0.00064 -0.00077 2.10633 A15 2.06997 -0.00001 0.00000 -0.00245 -0.00254 2.06743 A16 2.06598 0.00514 0.00000 0.04009 0.03950 2.10548 A17 2.28138 0.00199 0.00000 -0.01595 -0.01550 2.26587 A18 1.89240 -0.00746 0.00000 -0.02588 -0.02579 1.86661 A19 2.03626 -0.00138 0.00000 -0.00336 -0.00635 2.02990 A20 2.42362 -0.00070 0.00000 -0.00086 -0.00299 2.42063 A21 1.78104 0.00093 0.00000 0.03812 0.03643 1.81746 A22 1.83711 0.00086 0.00000 -0.00049 -0.00051 1.83660 A23 2.05700 0.00120 0.00000 0.00330 0.00328 2.06028 A24 1.81430 -0.00075 0.00000 -0.03034 -0.03038 1.78391 A25 1.65051 0.00476 0.00000 0.03904 0.03721 1.68772 A26 2.41428 -0.00574 0.00000 0.03377 0.03321 2.44749 A27 1.70364 -0.01052 0.00000 -0.01421 -0.01561 1.68803 A28 2.13886 0.00282 0.00000 -0.03725 -0.03924 2.09961 A29 1.75648 0.00212 0.00000 0.05772 0.05893 1.81541 A30 1.05197 0.00910 0.00000 0.03768 0.03945 1.09142 D1 -0.73452 -0.00417 0.00000 -0.00089 -0.00005 -0.73456 D2 2.85464 -0.01110 0.00000 -0.08453 -0.08572 2.76891 D3 -2.50415 -0.00590 0.00000 -0.06387 -0.06357 -2.56773 D4 3.11679 -0.00623 0.00000 -0.02040 -0.01952 3.09727 D5 0.42276 -0.01316 0.00000 -0.10404 -0.10520 0.31756 D6 1.34716 -0.00797 0.00000 -0.08338 -0.08305 1.26411 D7 3.02104 -0.00369 0.00000 -0.30828 -0.30702 2.71402 D8 -0.10264 -0.00121 0.00000 -0.12005 -0.11978 -0.22241 D9 -0.10129 -0.00143 0.00000 -0.33223 -0.33115 -0.43243 D10 3.05822 0.00105 0.00000 -0.14400 -0.14390 2.91432 D11 0.34832 -0.00219 0.00000 -0.00102 -0.00058 0.34774 D12 -2.68307 -0.00291 0.00000 -0.06507 -0.06476 -2.74783 D13 -2.81291 -0.00449 0.00000 0.02336 0.02400 -2.78890 D14 0.43889 -0.00521 0.00000 -0.04069 -0.04018 0.39871 D15 -0.40081 0.00106 0.00000 0.15176 0.15261 -0.24820 D16 2.38881 -0.00156 0.00000 0.14164 0.14209 2.53090 D17 2.75934 0.00361 0.00000 0.34675 0.34758 3.10691 D18 -0.73423 0.00099 0.00000 0.33663 0.33706 -0.39718 D19 2.86730 0.00358 0.00000 0.04918 0.04962 2.91692 D20 -0.38218 0.00428 0.00000 0.11198 0.11249 -0.26969 D21 -0.05362 0.00255 0.00000 0.08035 0.08060 0.02698 D22 2.98009 0.00324 0.00000 0.14315 0.14347 3.12356 D23 -0.43988 -0.00103 0.00000 -0.03845 -0.03871 -0.47859 D24 3.07804 0.00378 0.00000 -0.19262 -0.19169 2.88634 D25 2.92608 -0.00206 0.00000 -0.00424 -0.00436 2.92172 D26 0.16081 0.00275 0.00000 -0.15841 -0.15734 0.00347 D27 0.69482 -0.00011 0.00000 -0.07648 -0.07686 0.61796 D28 -2.69657 -0.00347 0.00000 0.02074 0.02159 -2.67498 D29 -2.16772 0.00073 0.00000 -0.06712 -0.06721 -2.23493 D30 0.72407 -0.00262 0.00000 0.03009 0.03124 0.75531 D31 -0.91867 0.00692 0.00000 -0.04892 -0.04888 -0.96755 D32 1.09313 0.00725 0.00000 -0.08563 -0.08555 1.00758 D33 1.89747 0.00628 0.00000 -0.04800 -0.04807 1.84940 D34 -2.37392 0.00662 0.00000 -0.08471 -0.08475 -2.45866 D35 1.63418 0.02034 0.00000 0.14012 0.14109 1.77526 D36 -1.85576 0.02259 0.00000 0.22581 0.22402 -1.63174 D37 -2.92744 0.01077 0.00000 0.13978 0.14159 -2.78585 D38 -1.16496 0.02500 0.00000 0.00454 0.00484 -1.16012 D39 1.62829 0.02724 0.00000 0.09022 0.08778 1.71606 D40 0.55661 0.01543 0.00000 0.00419 0.00535 0.56195 Item Value Threshold Converged? Maximum Force 0.027244 0.000450 NO RMS Force 0.006781 0.000300 NO Maximum Displacement 0.564938 0.001800 NO RMS Displacement 0.129819 0.001200 NO Predicted change in Energy=-1.980336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.624652 0.371093 0.473944 2 8 0 1.196845 0.346888 1.853370 3 8 0 3.020552 0.554190 0.187677 4 6 0 -3.078251 -0.577445 -0.127063 5 6 0 -1.918014 -1.281661 -0.584411 6 6 0 -1.701268 1.266676 0.710206 7 6 0 -2.939392 0.542578 0.669594 8 1 0 -4.062242 -0.936028 -0.420580 9 1 0 -1.992905 -2.329259 -0.850281 10 1 0 -1.668874 2.252485 1.169667 11 1 0 -3.753257 0.870704 1.313020 12 6 0 -0.731785 -0.630895 -0.415523 13 6 0 -0.703187 0.807096 -0.096164 14 6 0 0.640663 -1.183945 -0.086706 15 6 0 0.617049 1.276302 -0.635785 16 1 0 0.502724 -1.771827 0.860494 17 1 0 1.065750 -1.923251 -0.755495 18 1 0 0.672904 1.779026 -1.638364 19 1 0 0.809436 0.556305 -1.626576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444445 0.000000 3 O 1.436666 2.478591 0.000000 4 C 4.835104 4.801350 6.210883 0.000000 5 C 4.049963 4.277535 5.325027 1.432214 0.000000 6 C 3.452482 3.248368 4.803775 2.449058 2.866537 7 C 4.571453 4.306748 5.979407 1.381447 2.437948 8 H 5.903346 5.871517 7.263380 1.087644 2.178076 9 H 4.704486 4.964474 5.875916 2.184004 1.083400 10 H 3.856291 3.508718 5.083230 3.417068 3.953359 11 H 5.465855 5.006983 6.873941 2.150955 3.406030 12 C 2.710706 3.134254 3.980993 2.364735 1.363510 13 C 2.435971 2.760905 3.743095 2.749334 2.465177 14 C 1.923722 2.533117 2.959776 3.768261 2.608465 15 C 1.751047 2.719534 2.641280 4.165384 3.601716 16 H 2.449541 2.440607 3.493207 3.901949 2.861466 17 H 2.662313 3.460766 3.293712 4.402144 3.056756 18 H 2.711078 3.810215 3.216536 4.680614 4.146261 19 H 2.260767 3.507701 2.860167 4.318337 3.450103 6 7 8 9 10 6 C 0.000000 7 C 1.434894 0.000000 8 H 3.421225 2.153032 0.000000 9 H 3.930766 3.384273 2.531381 0.000000 10 H 1.088105 2.188166 4.292284 5.017725 0.000000 11 H 2.175049 1.088136 2.522919 4.244817 2.504899 12 C 2.409966 2.725444 3.344409 2.159602 3.421234 13 C 1.362943 2.378439 3.798286 3.474016 2.150356 14 C 3.482133 4.045944 4.721254 2.971610 4.326833 15 C 2.680742 3.858839 5.180394 4.456224 3.072139 16 H 3.756683 4.152238 4.814418 3.076629 4.583287 17 H 4.469934 4.914505 5.232884 3.086940 5.349878 18 H 3.378605 4.461407 5.592506 4.960405 3.686886 19 H 3.502686 4.396169 5.235907 4.096611 4.103416 11 12 13 14 15 11 H 0.000000 12 C 3.791036 0.000000 13 C 3.360473 1.473304 0.000000 14 C 5.048499 1.515783 2.402137 0.000000 15 C 4.802284 2.346330 1.501455 2.520884 0.000000 16 H 5.030022 2.110441 3.003375 1.123308 3.397500 17 H 5.942034 2.239844 3.319435 1.083768 3.233079 18 H 5.396908 3.045686 2.283999 3.344829 1.122950 19 H 5.436749 2.291605 2.166353 2.329840 1.239789 16 17 18 19 16 H 0.000000 17 H 1.717949 0.000000 18 H 4.345320 3.826309 0.000000 19 H 3.420495 2.640583 1.230377 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 16 0 1.740335 -0.071216 -0.110137 2 8 0 1.419362 -0.730416 -1.354666 3 8 0 3.122168 0.095187 0.246035 4 6 0 -3.074981 0.363691 -0.067509 5 6 0 -2.047121 1.355888 0.033909 6 6 0 -1.424492 -1.442193 0.044535 7 6 0 -2.740796 -0.962105 -0.264946 8 1 0 -4.114735 0.671254 0.017854 9 1 0 -2.268671 2.388580 -0.207376 10 1 0 -1.237712 -2.513391 0.084799 11 1 0 -3.457292 -1.656683 -0.698806 12 6 0 -0.781277 0.875464 0.195137 13 6 0 -0.554080 -0.532191 0.565968 14 6 0 0.534987 1.411595 -0.331750 15 6 0 0.768242 -0.515171 1.276983 16 1 0 0.399472 1.485059 -1.444431 17 1 0 0.814888 2.424708 -0.067537 18 1 0 0.807957 -0.500379 2.399133 19 1 0 0.795598 0.592281 1.833650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5159575 0.7314362 0.6696241 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 345.2296227216 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998891 -0.046954 0.003558 0.000083 Ang= -5.40 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) = 0.409352689462E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.024223048 -0.012942368 0.001453912 2 8 0.008914153 0.010644170 0.002702634 3 8 -0.000815681 -0.009914973 -0.007630452 4 6 -0.003276876 0.002788657 -0.002308473 5 6 -0.000961344 0.000972354 0.010469791 6 6 -0.011150122 0.015886971 -0.021654469 7 6 0.001583283 -0.004080887 0.004071582 8 1 -0.000185548 -0.004096547 0.005782335 9 1 -0.000381595 0.001079393 -0.004382417 10 1 0.001237372 -0.001670988 0.003520764 11 1 -0.001850474 0.003609778 -0.004622325 12 6 0.020517724 -0.000069991 0.016274789 13 6 0.007481736 -0.011036326 -0.010431765 14 6 0.006181769 0.005232545 0.007773863 15 6 -0.006763299 -0.048879528 -0.023774247 16 1 0.000987331 0.000092622 -0.004258724 17 1 0.003094410 0.006638821 -0.004730165 18 1 0.004277862 0.036331208 0.024681783 19 1 -0.004667654 0.009415090 0.007061585 ------------------------------------------------------------------- Cartesian Forces: Max 0.048879528 RMS 0.012252588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040697187 RMS 0.011696553 Search for a saddle point. Step number 65 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10392 0.00787 0.01310 0.01570 0.02140 Eigenvalues --- 0.02436 0.02670 0.02822 0.03009 0.03319 Eigenvalues --- 0.04536 0.05616 0.05944 0.08415 0.08852 Eigenvalues --- 0.09546 0.10278 0.10536 0.10826 0.10932 Eigenvalues --- 0.13055 0.14024 0.14896 0.15658 0.15834 Eigenvalues --- 0.16373 0.16990 0.20335 0.22923 0.24503 Eigenvalues --- 0.25684 0.25934 0.26230 0.26421 0.26672 Eigenvalues --- 0.27459 0.28117 0.28290 0.32675 0.36252 Eigenvalues --- 0.39699 0.46478 0.47840 0.51014 0.51722 Eigenvalues --- 0.52319 0.54136 0.67670 0.70976 1.08316 Eigenvalues --- 6.76770 Eigenvectors required to have negative eigenvalues: D2 D5 D39 D38 D36 1 -0.33836 -0.33445 0.31550 0.26265 0.24937 D40 A26 A28 D30 D34 1 0.22902 -0.21131 0.20990 -0.20538 0.19804 RFO step: Lambda0=2.590245114D-02 Lambda=-9.76199599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.05967250 RMS(Int)= 0.00710962 Iteration 2 RMS(Cart)= 0.00929424 RMS(Int)= 0.00269776 Iteration 3 RMS(Cart)= 0.00010910 RMS(Int)= 0.00269695 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00269695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72960 -0.00024 0.00000 0.00099 0.00099 2.73059 R2 2.71491 -0.00054 0.00000 0.00270 0.00270 2.71761 R3 3.30900 -0.00517 0.00000 -0.00172 -0.00172 3.30728 R4 2.70649 0.00679 0.00000 0.00594 0.00592 2.71242 R5 2.61056 0.00313 0.00000 -0.00324 -0.00325 2.60731 R6 2.05535 -0.00004 0.00000 -0.00030 -0.00030 2.05505 R7 2.04733 0.00006 0.00000 0.00116 0.00116 2.04849 R8 2.57666 0.00186 0.00000 -0.00083 -0.00082 2.57585 R9 2.71156 0.00160 0.00000 0.00567 0.00566 2.71721 R10 2.05622 0.00001 0.00000 -0.00061 -0.00061 2.05561 R11 2.57559 -0.00102 0.00000 -0.00067 -0.00067 2.57492 R12 2.05628 -0.00026 0.00000 -0.00069 -0.00069 2.05559 R13 2.78414 -0.02300 0.00000 0.00327 0.00331 2.78745 R14 2.86441 0.00466 0.00000 -0.00626 -0.00626 2.85816 R15 2.83734 -0.02688 0.00000 0.01263 0.01263 2.84997 R16 2.12274 -0.00376 0.00000 0.00121 0.00121 2.12396 R17 2.04802 -0.00040 0.00000 0.00055 0.00055 2.04857 R18 2.12207 -0.00556 0.00000 -0.00234 -0.00234 2.11973 R19 2.34286 -0.01184 0.00000 0.00479 0.00479 2.34765 A1 2.07167 -0.00162 0.00000 -0.01168 -0.01165 2.06003 A2 2.03025 0.00320 0.00000 0.02004 0.02006 2.05031 A3 1.94651 -0.00118 0.00000 -0.01200 -0.01197 1.93454 A4 2.09598 0.00086 0.00000 -0.00081 -0.00083 2.09515 A5 2.07672 -0.00045 0.00000 -0.00127 -0.00132 2.07540 A6 2.11048 -0.00041 0.00000 0.00202 0.00197 2.11245 A7 2.09187 0.00179 0.00000 -0.00654 -0.00694 2.08494 A8 2.01589 -0.00163 0.00000 0.00479 0.00453 2.02042 A9 2.15560 0.00046 0.00000 -0.00725 -0.00759 2.14801 A10 2.08844 0.00522 0.00000 -0.00027 -0.00031 2.08813 A11 2.03194 -0.00749 0.00000 -0.00148 -0.00142 2.03052 A12 2.13355 0.00349 0.00000 0.00293 0.00290 2.13645 A13 2.10853 -0.00164 0.00000 -0.00112 -0.00116 2.10737 A14 2.10633 0.00096 0.00000 0.00268 0.00256 2.10889 A15 2.06743 0.00065 0.00000 -0.00053 -0.00066 2.06677 A16 2.10548 -0.00261 0.00000 -0.00316 -0.00317 2.10231 A17 2.26587 0.02286 0.00000 -0.00196 -0.00213 2.26374 A18 1.86661 -0.01951 0.00000 -0.00265 -0.00279 1.86382 A19 2.02990 0.01524 0.00000 0.00997 0.00975 2.03965 A20 2.42063 0.02396 0.00000 0.00452 0.00409 2.42473 A21 1.81746 -0.04070 0.00000 -0.00634 -0.00679 1.81067 A22 1.83660 0.00307 0.00000 0.01184 0.01184 1.84844 A23 2.06028 -0.00029 0.00000 0.00981 0.00981 2.07009 A24 1.78391 0.00186 0.00000 -0.01978 -0.01979 1.76413 A25 1.68772 -0.03794 0.00000 -0.02647 -0.02199 1.66574 A26 2.44749 0.01249 0.00000 0.21002 0.20195 2.64944 A27 1.68803 -0.00476 0.00000 0.00709 0.01425 1.70228 A28 2.09961 0.02252 0.00000 -0.20034 -0.19373 1.90588 A29 1.81541 -0.00749 0.00000 -0.03683 -0.03877 1.77664 A30 1.09142 0.01133 0.00000 0.02968 0.03976 1.13118 D1 -0.73456 -0.01930 0.00000 -0.04230 -0.04548 -0.78005 D2 2.76891 -0.00898 0.00000 0.08850 0.09446 2.86337 D3 -2.56773 -0.00512 0.00000 -0.00182 -0.00462 -2.57235 D4 3.09727 -0.01904 0.00000 -0.03237 -0.03553 3.06174 D5 0.31756 -0.00872 0.00000 0.09843 0.10440 0.42197 D6 1.26411 -0.00486 0.00000 0.00812 0.00533 1.26943 D7 2.71402 0.00423 0.00000 -0.07120 -0.07128 2.64274 D8 -0.22241 0.00106 0.00000 -0.02445 -0.02455 -0.24696 D9 -0.43243 0.00398 0.00000 -0.08690 -0.08692 -0.51936 D10 2.91432 0.00080 0.00000 -0.04014 -0.04019 2.87413 D11 0.34774 -0.00455 0.00000 0.00857 0.00856 0.35629 D12 -2.74783 -0.00378 0.00000 -0.01806 -0.01808 -2.76591 D13 -2.78890 -0.00429 0.00000 0.02458 0.02455 -2.76436 D14 0.39871 -0.00352 0.00000 -0.00205 -0.00209 0.39662 D15 -0.24820 0.00433 0.00000 0.03533 0.03526 -0.21294 D16 2.53090 0.00291 0.00000 0.00458 0.00456 2.53546 D17 3.10691 0.00087 0.00000 0.08382 0.08370 -3.09257 D18 -0.39718 -0.00055 0.00000 0.05307 0.05300 -0.34417 D19 2.91692 0.00535 0.00000 0.00232 0.00233 2.91925 D20 -0.26969 0.00461 0.00000 0.02845 0.02842 -0.24127 D21 0.02698 -0.00026 0.00000 -0.00311 -0.00309 0.02389 D22 3.12356 -0.00100 0.00000 0.02302 0.02300 -3.13663 D23 -0.47859 -0.00034 0.00000 0.00935 0.00944 -0.46915 D24 2.88634 0.01581 0.00000 -0.04942 -0.04955 2.83680 D25 2.92172 -0.00631 0.00000 0.00428 0.00438 2.92610 D26 0.00347 0.00983 0.00000 -0.05448 -0.05461 -0.05114 D27 0.61796 -0.00206 0.00000 -0.02857 -0.02856 0.58940 D28 -2.67498 -0.00718 0.00000 0.01191 0.01189 -2.66309 D29 -2.23493 -0.00837 0.00000 -0.00425 -0.00428 -2.23921 D30 0.75531 -0.01349 0.00000 0.03624 0.03617 0.79148 D31 -0.96755 0.00270 0.00000 -0.01411 -0.01415 -0.98170 D32 1.00758 0.00700 0.00000 -0.02542 -0.02544 0.98213 D33 1.84940 0.00292 0.00000 -0.04176 -0.04173 1.80767 D34 -2.45866 0.00722 0.00000 -0.05306 -0.05302 -2.51169 D35 1.77526 0.02228 0.00000 -0.01950 -0.02794 1.74733 D36 -1.63174 0.01537 0.00000 -0.01300 -0.00559 -1.63733 D37 -2.78585 0.00588 0.00000 -0.02504 -0.02417 -2.81002 D38 -1.16012 0.03343 0.00000 -0.07498 -0.08331 -1.24343 D39 1.71606 0.02652 0.00000 -0.06849 -0.06097 1.65510 D40 0.56195 0.01703 0.00000 -0.08053 -0.07955 0.48240 Item Value Threshold Converged? Maximum Force 0.040697 0.000450 NO RMS Force 0.011697 0.000300 NO Maximum Displacement 0.393995 0.001800 NO RMS Displacement 0.065624 0.001200 NO Predicted change in Energy= 7.308790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.634090 0.417368 0.523038 2 8 0 1.239502 0.478262 1.911751 3 8 0 3.029219 0.570509 0.209528 4 6 0 -3.071638 -0.553923 -0.156711 5 6 0 -1.914438 -1.269068 -0.614621 6 6 0 -1.674156 1.249386 0.734699 7 6 0 -2.924570 0.542640 0.667650 8 1 0 -4.055495 -0.879909 -0.485929 9 1 0 -1.996204 -2.325835 -0.841884 10 1 0 -1.631174 2.221799 1.220334 11 1 0 -3.745447 0.882249 1.295398 12 6 0 -0.719889 -0.635581 -0.442196 13 6 0 -0.677088 0.792031 -0.073586 14 6 0 0.641225 -1.210983 -0.119929 15 6 0 0.638072 1.268398 -0.637422 16 1 0 0.511230 -1.795521 0.831218 17 1 0 1.052643 -1.969574 -0.776018 18 1 0 0.464411 1.715489 -1.651419 19 1 0 0.801106 0.491295 -1.592877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444968 0.000000 3 O 1.438097 2.471671 0.000000 4 C 4.852767 4.891817 6.214413 0.000000 5 C 4.090280 4.402619 5.338821 1.435349 0.000000 6 C 3.417828 3.235658 4.781047 2.449386 2.867231 7 C 4.562674 4.346427 5.971453 1.379728 2.438620 8 H 5.922189 5.969128 7.265022 1.087486 2.179939 9 H 4.750496 5.090703 5.894841 2.183047 1.084016 10 H 3.795279 3.429104 5.046557 3.416990 3.953915 11 H 5.454546 5.039128 6.868216 2.150634 3.410121 12 C 2.753470 3.258976 3.991892 2.370421 1.363079 13 C 2.416170 2.777288 3.723699 2.748158 2.464119 14 C 2.012639 2.709097 2.997461 3.770734 2.603748 15 C 1.750135 2.735748 2.630961 4.160996 3.599245 16 H 2.500533 2.620691 3.510678 3.918484 2.872537 17 H 2.779050 3.640181 3.366033 4.404238 3.052922 18 H 2.789540 3.850672 3.369324 4.459599 3.954928 19 H 2.275175 3.531965 2.866954 4.260657 3.380835 6 7 8 9 10 6 C 0.000000 7 C 1.437888 0.000000 8 H 3.419738 2.152529 0.000000 9 H 3.920655 3.371751 2.541277 0.000000 10 H 1.087784 2.190413 4.290601 5.006692 0.000000 11 H 2.177021 1.087769 2.524768 4.233158 2.504033 12 C 2.418431 2.735065 3.344829 2.155386 3.429149 13 C 1.362587 2.379664 3.791971 3.471518 2.151451 14 C 3.484938 4.050971 4.722578 2.952989 4.329444 15 C 2.688769 3.862947 5.164083 4.460911 3.083781 16 H 3.749225 4.159144 4.840269 3.060675 4.569482 17 H 4.481005 4.920734 5.231119 3.070298 5.362453 18 H 3.237944 4.270696 5.340788 4.800237 3.590931 19 H 3.481269 4.358128 5.166441 4.040440 4.101802 11 12 13 14 15 11 H 0.000000 12 C 3.804871 0.000000 13 C 3.361113 1.475053 0.000000 14 C 5.062377 1.512472 2.398366 0.000000 15 C 4.806261 2.346765 1.508139 2.532812 0.000000 16 H 5.050269 2.117239 2.987674 1.123950 3.400087 17 H 5.953598 2.243400 3.333444 1.084057 3.267345 18 H 5.205855 2.896949 2.155308 3.307712 1.121712 19 H 5.400567 2.215252 2.140969 2.256742 1.242321 16 17 18 19 16 H 0.000000 17 H 1.704884 0.000000 18 H 4.300334 3.833019 0.000000 19 H 3.345114 2.605073 1.271001 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 16 0 1.747278 -0.089790 -0.107392 2 8 0 1.496458 -0.905745 -1.273255 3 8 0 3.114720 0.164298 0.258213 4 6 0 -3.088506 0.315084 -0.082647 5 6 0 -2.084419 1.339945 -0.041489 6 6 0 -1.386954 -1.437806 0.095078 7 6 0 -2.720688 -1.006969 -0.225943 8 1 0 -4.133414 0.598352 0.020084 9 1 0 -2.326435 2.337658 -0.389467 10 1 0 -1.170107 -2.500565 0.177517 11 1 0 -3.426707 -1.744525 -0.601162 12 6 0 -0.805613 0.909053 0.150789 13 6 0 -0.539641 -0.480800 0.567140 14 6 0 0.491487 1.454899 -0.403429 15 6 0 0.768194 -0.387552 1.312363 16 1 0 0.375143 1.449914 -1.521331 17 1 0 0.735319 2.495834 -0.224044 18 1 0 0.560802 -0.283446 2.409809 19 1 0 0.736363 0.779865 1.736022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4727945 0.7302232 0.6621981 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 344.3712916084 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 0.035152 0.003708 -0.005823 Ang= 4.11 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) = 0.575175530917E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0017 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 16 -0.016465912 -0.015072696 -0.017959976 2 8 0.003707999 0.002301108 -0.007379407 3 8 -0.003594602 -0.011019232 -0.003906603 4 6 -0.002103004 0.002682156 -0.003372347 5 6 -0.000634607 0.000621686 0.013101155 6 6 -0.010075775 0.013954837 -0.021137571 7 6 0.002260267 -0.002515885 0.002610921 8 1 -0.000566101 -0.004863400 0.006342930 9 1 -0.000877959 0.001485035 -0.006886678 10 1 0.001169377 -0.001634848 0.003390269 11 1 -0.001487973 0.003316198 -0.003996945 12 6 0.018443261 -0.002005956 0.021174896 13 6 0.002035196 -0.014815246 -0.008943236 14 6 0.006691173 0.015514261 0.026996742 15 6 -0.023322620 -0.054269846 -0.015897825 16 1 0.000797655 0.001809514 -0.006243042 17 1 0.005534436 0.011359109 -0.004660713 18 1 0.016323877 0.036976728 0.019914903 19 1 0.002165311 0.016176477 0.006852529 ------------------------------------------------------------------- Cartesian Forces: Max 0.054269846 RMS 0.013624243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059941057 RMS 0.018148636 Search for a saddle point. Step number 66 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04962 -0.00541 0.01304 0.01571 0.02140 Eigenvalues --- 0.02436 0.02743 0.03001 0.03204 0.03421 Eigenvalues --- 0.04870 0.05644 0.05806 0.08600 0.09069 Eigenvalues --- 0.09590 0.10474 0.10789 0.10925 0.11375 Eigenvalues --- 0.13043 0.14029 0.14926 0.15720 0.16107 Eigenvalues --- 0.16451 0.18477 0.20724 0.22846 0.24557 Eigenvalues --- 0.25689 0.25939 0.26233 0.26433 0.26692 Eigenvalues --- 0.27574 0.28112 0.28613 0.33343 0.36105 Eigenvalues --- 0.39836 0.46476 0.47905 0.51080 0.51688 Eigenvalues --- 0.52309 0.54127 0.66814 0.69841 1.10923 Eigenvalues --- 6.77323 Eigenvectors required to have negative eigenvalues: D2 D36 D5 D39 D1 1 0.30530 -0.30126 0.28058 -0.26960 0.24505 D4 D35 D3 D29 D30 1 0.22033 -0.20429 0.19917 0.19735 0.18276 RFO step: Lambda0=3.142423086D-02 Lambda=-3.10877866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.08057838 RMS(Int)= 0.00637615 Iteration 2 RMS(Cart)= 0.00627398 RMS(Int)= 0.00195635 Iteration 3 RMS(Cart)= 0.00007721 RMS(Int)= 0.00195573 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00195573 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73059 -0.00801 0.00000 0.00498 0.00498 2.73558 R2 2.71761 -0.00381 0.00000 -0.00194 -0.00194 2.71567 R3 3.30728 -0.01713 0.00000 0.02198 0.02198 3.32925 R4 2.71242 0.00662 0.00000 -0.00369 -0.00366 2.70876 R5 2.60731 0.00747 0.00000 0.00256 0.00263 2.60993 R6 2.05505 0.00005 0.00000 -0.00011 -0.00011 2.05494 R7 2.04849 0.00006 0.00000 -0.00234 -0.00234 2.04615 R8 2.57585 -0.00137 0.00000 0.00538 0.00529 2.58114 R9 2.71721 0.00297 0.00000 -0.00364 -0.00352 2.71370 R10 2.05561 0.00010 0.00000 0.00065 0.00065 2.05627 R11 2.57492 -0.00484 0.00000 0.00281 0.00286 2.57778 R12 2.05559 -0.00015 0.00000 -0.00023 -0.00023 2.05536 R13 2.78745 -0.04633 0.00000 0.01347 0.01330 2.80074 R14 2.85816 0.00424 0.00000 0.00417 0.00417 2.86233 R15 2.84997 -0.01947 0.00000 -0.01881 -0.01881 2.83116 R16 2.12396 -0.00632 0.00000 0.00184 0.00184 2.12580 R17 2.04857 -0.00303 0.00000 -0.00131 -0.00131 2.04726 R18 2.11973 -0.00579 0.00000 0.00709 0.00709 2.12681 R19 2.34765 -0.01510 0.00000 0.01176 0.01176 2.35941 A1 2.06003 0.00009 0.00000 0.00127 0.00127 2.06130 A2 2.05031 -0.00057 0.00000 -0.00612 -0.00612 2.04420 A3 1.93454 0.00611 0.00000 0.00225 0.00225 1.93679 A4 2.09515 -0.00199 0.00000 0.00267 0.00260 2.09775 A5 2.07540 0.00093 0.00000 0.00126 0.00117 2.07656 A6 2.11245 0.00112 0.00000 -0.00349 -0.00358 2.10886 A7 2.08494 0.00474 0.00000 0.01058 0.00960 2.09453 A8 2.02042 -0.01058 0.00000 -0.00056 -0.00186 2.01856 A9 2.14801 0.00609 0.00000 0.00992 0.00887 2.15688 A10 2.08813 0.00778 0.00000 -0.00154 -0.00171 2.08642 A11 2.03052 -0.01246 0.00000 0.00178 0.00176 2.03228 A12 2.13645 0.00542 0.00000 -0.00764 -0.00789 2.12856 A13 2.10737 0.00002 0.00000 -0.00226 -0.00257 2.10481 A14 2.10889 0.00011 0.00000 -0.00123 -0.00171 2.10717 A15 2.06677 -0.00018 0.00000 0.00260 0.00212 2.06889 A16 2.10231 0.01014 0.00000 -0.01326 -0.01371 2.08860 A17 2.26374 0.04392 0.00000 -0.00328 -0.00300 2.26075 A18 1.86382 -0.05409 0.00000 0.01325 0.01336 1.87717 A19 2.03965 0.01437 0.00000 -0.01219 -0.01308 2.02657 A20 2.42473 0.03885 0.00000 0.01683 0.01592 2.44065 A21 1.81067 -0.05527 0.00000 -0.01344 -0.01395 1.79672 A22 1.84844 0.00263 0.00000 -0.01537 -0.01537 1.83307 A23 2.07009 0.00387 0.00000 -0.00624 -0.00623 2.06385 A24 1.76413 0.00298 0.00000 0.02582 0.02583 1.78996 A25 1.66574 -0.04413 0.00000 0.00243 0.00461 1.67034 A26 2.64944 -0.00553 0.00000 -0.20213 -0.20502 2.44443 A27 1.70228 -0.01957 0.00000 -0.00095 0.00424 1.70651 A28 1.90588 0.04440 0.00000 0.19131 0.19477 2.10065 A29 1.77664 0.00436 0.00000 -0.00678 -0.00608 1.77056 A30 1.13118 0.01160 0.00000 -0.08038 -0.06708 1.06410 D1 -0.78005 -0.00860 0.00000 0.08702 0.08559 -0.69446 D2 2.86337 0.00477 0.00000 0.00582 0.01041 2.87378 D3 -2.57235 -0.00362 0.00000 0.09364 0.09048 -2.48186 D4 3.06174 -0.01576 0.00000 0.08947 0.08804 -3.13341 D5 0.42197 -0.00239 0.00000 0.00827 0.01286 0.43482 D6 1.26943 -0.01077 0.00000 0.09609 0.09293 1.36237 D7 2.64274 -0.00030 0.00000 0.12981 0.13001 2.77275 D8 -0.24696 -0.00218 0.00000 0.04589 0.04588 -0.20108 D9 -0.51936 0.00261 0.00000 0.15399 0.15417 -0.36519 D10 2.87413 0.00073 0.00000 0.07006 0.07004 2.94417 D11 0.35629 -0.00394 0.00000 0.00604 0.00604 0.36233 D12 -2.76591 -0.00094 0.00000 0.06082 0.06081 -2.70511 D13 -2.76436 -0.00691 0.00000 -0.01872 -0.01863 -2.78299 D14 0.39662 -0.00391 0.00000 0.03606 0.03614 0.43276 D15 -0.21294 0.00327 0.00000 -0.08370 -0.08340 -0.29634 D16 2.53546 -0.00887 0.00000 -0.09289 -0.09254 2.44292 D17 -3.09257 0.00166 0.00000 -0.17100 -0.17091 3.01970 D18 -0.34417 -0.01049 0.00000 -0.18019 -0.18006 -0.52423 D19 2.91925 0.00726 0.00000 -0.04887 -0.04868 2.87057 D20 -0.24127 0.00434 0.00000 -0.10240 -0.10231 -0.34358 D21 0.02389 0.00338 0.00000 -0.01599 -0.01588 0.00802 D22 -3.13663 0.00045 0.00000 -0.06951 -0.06950 3.07706 D23 -0.46915 -0.00592 0.00000 -0.01924 -0.01900 -0.48815 D24 2.83680 0.02028 0.00000 0.07114 0.07156 2.90836 D25 2.92610 -0.01018 0.00000 0.01365 0.01367 2.93977 D26 -0.05114 0.01602 0.00000 0.10403 0.10423 0.05309 D27 0.58940 0.00565 0.00000 0.07245 0.07197 0.66137 D28 -2.66309 -0.00548 0.00000 0.01428 0.01521 -2.64788 D29 -2.23921 -0.00196 0.00000 0.08179 0.08130 -2.15791 D30 0.79148 -0.01309 0.00000 0.02362 0.02454 0.81602 D31 -0.98170 0.00418 0.00000 -0.00554 -0.00544 -0.98713 D32 0.98213 0.01185 0.00000 0.01272 0.01282 0.99495 D33 1.80767 0.00160 0.00000 -0.01802 -0.01811 1.78956 D34 -2.51169 0.00928 0.00000 0.00025 0.00014 -2.51154 D35 1.74733 0.03908 0.00000 -0.06449 -0.06776 1.67956 D36 -1.63733 0.02665 0.00000 -0.13780 -0.13769 -1.77503 D37 -2.81002 0.00952 0.00000 -0.06579 -0.06317 -2.87319 D38 -1.24343 0.05994 0.00000 0.01877 0.01587 -1.22756 D39 1.65510 0.04751 0.00000 -0.05453 -0.05406 1.60103 D40 0.48240 0.03037 0.00000 0.01748 0.02046 0.50287 Item Value Threshold Converged? Maximum Force 0.059941 0.000450 NO RMS Force 0.018149 0.000300 NO Maximum Displacement 0.406650 0.001800 NO RMS Displacement 0.080364 0.001200 NO Predicted change in Energy=-1.463999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617411 0.422350 0.502434 2 8 0 1.157584 0.417169 1.875056 3 8 0 3.013987 0.656059 0.257233 4 6 0 -3.066407 -0.564201 -0.128207 5 6 0 -1.918614 -1.252074 -0.642087 6 6 0 -1.671156 1.253108 0.731618 7 6 0 -2.907599 0.523147 0.708418 8 1 0 -4.058051 -0.914370 -0.404837 9 1 0 -2.012112 -2.270197 -0.998583 10 1 0 -1.638643 2.238943 1.191073 11 1 0 -3.689144 0.802377 1.411412 12 6 0 -0.720123 -0.624098 -0.455289 13 6 0 -0.692849 0.817779 -0.113472 14 6 0 0.626135 -1.208093 -0.080060 15 6 0 0.619744 1.271194 -0.675673 16 1 0 0.447523 -1.755328 0.886424 17 1 0 1.044781 -1.980362 -0.714107 18 1 0 0.679601 1.678742 -1.723044 19 1 0 0.769333 0.476887 -1.627284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447604 0.000000 3 O 1.437070 2.473995 0.000000 4 C 4.827954 4.776845 6.213597 0.000000 5 C 4.076407 4.311076 5.364728 1.433413 0.000000 6 C 3.399611 3.163545 4.746797 2.447169 2.867794 7 C 4.530817 4.230601 5.940237 1.381118 2.439952 8 H 5.900917 5.845832 7.274497 1.087428 2.178881 9 H 4.761963 5.052396 5.949934 2.186211 1.082777 10 H 3.791585 3.406696 5.002454 3.411250 3.952981 11 H 5.397238 4.884068 6.803345 2.150759 3.401824 12 C 2.734291 3.168679 4.011242 2.369730 1.365880 13 C 2.423428 2.745694 3.728835 2.746609 2.462971 14 C 1.995062 2.597382 3.048060 3.748571 2.606445 15 C 1.761764 2.743145 2.642178 4.154046 3.579284 16 H 2.501673 2.490246 3.577346 3.846552 2.861506 17 H 2.753344 3.530531 3.431033 4.387558 3.052426 18 H 2.722271 3.842702 3.227497 4.648320 4.063111 19 H 2.293013 3.524300 2.936321 4.247823 3.344396 6 7 8 9 10 6 C 0.000000 7 C 1.436027 0.000000 8 H 3.418590 2.151588 0.000000 9 H 3.939991 3.393895 2.525207 0.000000 10 H 1.088129 2.187958 4.282972 5.026571 0.000000 11 H 2.176592 1.087650 2.526277 4.249851 2.513329 12 C 2.416012 2.730465 3.350905 2.161955 3.428001 13 C 1.364102 2.380636 3.796026 3.472675 2.148504 14 C 3.463218 4.013249 4.704609 2.988661 4.315907 15 C 2.688683 3.862309 5.170281 4.424069 3.085707 16 H 3.682860 4.059554 4.761802 3.141360 4.516536 17 H 4.463381 4.890036 5.222153 3.083752 5.350982 18 H 3.425286 4.485021 5.559428 4.833661 3.765655 19 H 3.481800 4.356315 5.170456 3.959567 4.104428 11 12 13 14 15 11 H 0.000000 12 C 3.786092 0.000000 13 C 3.362037 1.482090 0.000000 14 C 4.988799 1.514681 2.417642 0.000000 15 C 4.810636 2.331510 1.498184 2.549835 0.000000 16 H 4.891777 2.107907 2.986824 1.124926 3.410226 17 H 5.888253 2.240832 3.348091 1.083365 3.279444 18 H 5.447821 2.978170 2.283769 3.322058 1.125462 19 H 5.405334 2.191853 2.132091 2.292066 1.248545 16 17 18 19 16 H 0.000000 17 H 1.723095 0.000000 18 H 4.319261 3.813182 0.000000 19 H 3.377140 2.635876 1.208998 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 16 0 1.740656 -0.072697 -0.109974 2 8 0 1.407403 -0.839690 -1.291592 3 8 0 3.129217 0.087289 0.223901 4 6 0 -3.073038 0.297399 -0.087048 5 6 0 -2.084574 1.331522 0.003516 6 6 0 -1.363113 -1.441925 0.111822 7 6 0 -2.688058 -1.019399 -0.246179 8 1 0 -4.124887 0.567725 -0.031950 9 1 0 -2.353047 2.357765 -0.213631 10 1 0 -1.150296 -2.503139 0.223890 11 1 0 -3.356955 -1.742119 -0.707952 12 6 0 -0.797160 0.906177 0.168673 13 6 0 -0.534955 -0.482300 0.615853 14 6 0 0.480018 1.435795 -0.449856 15 6 0 0.774174 -0.361907 1.334353 16 1 0 0.311111 1.380015 -1.560629 17 1 0 0.727028 2.480115 -0.301325 18 1 0 0.798999 -0.166874 2.442510 19 1 0 0.724831 0.816700 1.743397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4772791 0.7354207 0.6721269 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 344.9535677150 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001132 -0.004442 -0.000526 Ang= -0.53 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) = 0.609248132689E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0018 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 16 -0.026799418 -0.017229690 -0.006347294 2 8 0.008183138 0.008010206 -0.004438200 3 8 -0.002431166 -0.012566190 -0.006962888 4 6 -0.002514816 0.002508754 -0.002827289 5 6 -0.000206354 0.002119110 0.008089900 6 6 -0.010895242 0.016759082 -0.024924567 7 6 0.003341494 -0.005410190 0.005326407 8 1 -0.000046800 -0.004314352 0.005337620 9 1 -0.000216300 0.000601664 -0.001982686 10 1 0.001490747 -0.001975934 0.004455630 11 1 -0.002712885 0.004788582 -0.005143725 12 6 0.014491362 -0.000502494 0.021111578 13 6 0.004599544 -0.015860019 -0.008735265 14 6 0.007186181 0.017387277 0.012902043 15 6 -0.006386139 -0.055368209 -0.013457118 16 1 0.002491119 0.001851601 -0.006149352 17 1 0.004849425 0.009159149 -0.003643275 18 1 0.005109611 0.038736984 0.021623396 19 1 0.000466499 0.011304670 0.005765085 ------------------------------------------------------------------- Cartesian Forces: Max 0.055368209 RMS 0.013158523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057871255 RMS 0.017206168 Search for a saddle point. Step number 67 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01352 0.00442 0.01363 0.01575 0.02173 Eigenvalues --- 0.02483 0.02774 0.03004 0.03171 0.03753 Eigenvalues --- 0.05179 0.05762 0.05916 0.08594 0.09007 Eigenvalues --- 0.09708 0.10515 0.10852 0.10891 0.11108 Eigenvalues --- 0.13007 0.14035 0.14795 0.15727 0.15985 Eigenvalues --- 0.16452 0.18566 0.21117 0.22907 0.24578 Eigenvalues --- 0.25655 0.25952 0.26229 0.26433 0.26698 Eigenvalues --- 0.27566 0.28117 0.28761 0.33085 0.36189 Eigenvalues --- 0.39838 0.46395 0.47845 0.51108 0.51701 Eigenvalues --- 0.52205 0.54150 0.67506 0.70783 1.13663 Eigenvalues --- 6.81158 Eigenvectors required to have negative eigenvalues: D2 D5 D9 D7 D1 1 0.38977 0.32827 -0.31828 -0.25617 0.24281 D17 D39 D4 D34 D33 1 0.21930 -0.20406 0.18130 -0.16696 -0.16219 RFO step: Lambda0=3.667285826D-02 Lambda=-3.13602765D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.11583258 RMS(Int)= 0.04523291 Iteration 2 RMS(Cart)= 0.03764103 RMS(Int)= 0.00481531 Iteration 3 RMS(Cart)= 0.00297945 RMS(Int)= 0.00314642 Iteration 4 RMS(Cart)= 0.00001786 RMS(Int)= 0.00314633 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00314633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73558 -0.00684 0.00000 -0.00792 -0.00792 2.72766 R2 2.71567 -0.00322 0.00000 -0.01481 -0.01481 2.70086 R3 3.32925 -0.01329 0.00000 -0.06552 -0.06552 3.26374 R4 2.70876 0.00694 0.00000 0.02126 0.02234 2.73110 R5 2.60993 0.00619 0.00000 -0.00129 -0.00138 2.60856 R6 2.05494 0.00007 0.00000 -0.00270 -0.00270 2.05225 R7 2.04615 0.00011 0.00000 0.00099 0.00099 2.04714 R8 2.58114 -0.00149 0.00000 -0.01423 -0.01367 2.56747 R9 2.71370 0.00262 0.00000 0.01185 0.01141 2.72510 R10 2.05627 0.00014 0.00000 -0.00420 -0.00420 2.05206 R11 2.57778 -0.00539 0.00000 0.00015 -0.00018 2.57760 R12 2.05536 -0.00015 0.00000 -0.00033 -0.00033 2.05503 R13 2.80074 -0.04365 0.00000 -0.04172 -0.04249 2.75825 R14 2.86233 0.00273 0.00000 0.00521 0.00521 2.86754 R15 2.83116 -0.02592 0.00000 0.04002 0.04002 2.87118 R16 2.12580 -0.00658 0.00000 -0.00414 -0.00414 2.12166 R17 2.04726 -0.00252 0.00000 -0.02138 -0.02138 2.02589 R18 2.12681 -0.00582 0.00000 -0.00164 -0.00164 2.12518 R19 2.35941 -0.01153 0.00000 -0.03609 -0.03609 2.32331 A1 2.06130 -0.00101 0.00000 0.00118 -0.00017 2.06113 A2 2.04420 0.00210 0.00000 0.00661 0.00554 2.04974 A3 1.93679 0.00264 0.00000 0.04609 0.04501 1.98180 A4 2.09775 -0.00094 0.00000 -0.01302 -0.01225 2.08550 A5 2.07656 0.00031 0.00000 -0.00136 -0.00479 2.07177 A6 2.10886 0.00063 0.00000 0.01477 0.01084 2.11970 A7 2.09453 0.00414 0.00000 -0.03034 -0.04144 2.05309 A8 2.01856 -0.00754 0.00000 -0.01650 -0.02318 1.99538 A9 2.15688 0.00381 0.00000 0.00583 -0.00839 2.14848 A10 2.08642 0.00800 0.00000 0.02159 0.02091 2.10733 A11 2.03228 -0.01158 0.00000 -0.02700 -0.02737 2.00491 A12 2.12856 0.00507 0.00000 0.02266 0.02172 2.15028 A13 2.10481 -0.00100 0.00000 0.01124 0.01000 2.11480 A14 2.10717 0.00067 0.00000 0.00311 0.00100 2.10817 A15 2.06889 0.00017 0.00000 -0.00720 -0.00938 2.05951 A16 2.08860 0.00643 0.00000 0.03307 0.03493 2.12354 A17 2.26075 0.04413 0.00000 0.07079 0.07048 2.33123 A18 1.87717 -0.04963 0.00000 -0.10381 -0.10524 1.77193 A19 2.02657 0.01751 0.00000 0.01961 0.01844 2.04501 A20 2.44065 0.03773 0.00000 -0.05414 -0.05557 2.38508 A21 1.79672 -0.05787 0.00000 0.05058 0.05002 1.84674 A22 1.83307 0.00467 0.00000 -0.00420 -0.00434 1.82873 A23 2.06385 0.00321 0.00000 0.05767 0.05757 2.12142 A24 1.78996 0.00171 0.00000 -0.01180 -0.01203 1.77792 A25 1.67034 -0.04861 0.00000 -0.01904 -0.01741 1.65293 A26 2.44443 0.00997 0.00000 0.10030 0.09524 2.53967 A27 1.70651 -0.01570 0.00000 -0.06702 -0.06016 1.64635 A28 2.10065 0.03196 0.00000 -0.08941 -0.08606 2.01459 A29 1.77056 -0.00215 0.00000 0.11596 0.11643 1.88699 A30 1.06410 0.01347 0.00000 -0.00206 0.01245 1.07655 D1 -0.69446 -0.01809 0.00000 0.19067 0.19042 -0.50403 D2 2.87378 -0.00005 0.00000 0.25393 0.25726 3.13104 D3 -2.48186 -0.00596 0.00000 0.08458 0.08222 -2.39964 D4 -3.13341 -0.02223 0.00000 0.12342 0.12268 -3.01073 D5 0.43482 -0.00419 0.00000 0.18668 0.18952 0.62435 D6 1.36237 -0.01010 0.00000 0.01733 0.01448 1.37685 D7 2.77275 0.00080 0.00000 -0.37142 -0.36737 2.40538 D8 -0.20108 -0.00214 0.00000 -0.11413 -0.11527 -0.31635 D9 -0.36519 0.00194 0.00000 -0.49329 -0.48879 -0.85398 D10 2.94417 -0.00100 0.00000 -0.23601 -0.23669 2.70748 D11 0.36233 -0.00573 0.00000 0.05227 0.05379 0.41612 D12 -2.70511 -0.00314 0.00000 -0.06178 -0.06134 -2.76645 D13 -2.78299 -0.00689 0.00000 0.17639 0.17860 -2.60438 D14 0.43276 -0.00430 0.00000 0.06235 0.06348 0.49624 D15 -0.29634 0.00708 0.00000 0.11634 0.11832 -0.17802 D16 2.44292 -0.00133 0.00000 0.09343 0.09507 2.53798 D17 3.01970 0.00405 0.00000 0.38785 0.38958 -2.87391 D18 -0.52423 -0.00437 0.00000 0.36493 0.36633 -0.15790 D19 2.87057 0.00870 0.00000 0.07112 0.07142 2.94199 D20 -0.34358 0.00619 0.00000 0.18312 0.18384 -0.15974 D21 0.00802 0.00231 0.00000 0.00225 0.00265 0.01066 D22 3.07706 -0.00021 0.00000 0.11425 0.11506 -3.09107 D23 -0.48815 -0.00248 0.00000 -0.00220 -0.00268 -0.49083 D24 2.90836 0.02363 0.00000 -0.11741 -0.11599 2.79237 D25 2.93977 -0.00945 0.00000 -0.07241 -0.07294 2.86683 D26 0.05309 0.01666 0.00000 -0.18762 -0.18625 -0.13316 D27 0.66137 0.00001 0.00000 -0.05283 -0.05435 0.60702 D28 -2.64788 -0.00712 0.00000 0.00917 0.01246 -2.63542 D29 -2.15791 -0.01079 0.00000 -0.06532 -0.06643 -2.22434 D30 0.81602 -0.01792 0.00000 -0.00332 0.00038 0.81641 D31 -0.98713 0.00185 0.00000 -0.08503 -0.08460 -1.07173 D32 0.99495 0.00897 0.00000 -0.07235 -0.07174 0.92321 D33 1.78956 0.00169 0.00000 -0.08586 -0.08647 1.70308 D34 -2.51154 0.00881 0.00000 -0.07319 -0.07362 -2.58516 D35 1.67956 0.03425 0.00000 0.08414 0.08150 1.76106 D36 -1.77503 0.01920 0.00000 0.09481 0.09295 -1.68207 D37 -2.87319 0.00706 0.00000 0.02647 0.02869 -2.84451 D38 -1.22756 0.05295 0.00000 -0.02099 -0.02211 -1.24967 D39 1.60103 0.03790 0.00000 -0.01032 -0.01065 1.59038 D40 0.50287 0.02576 0.00000 -0.07865 -0.07492 0.42795 Item Value Threshold Converged? Maximum Force 0.057871 0.000450 NO RMS Force 0.017206 0.000300 NO Maximum Displacement 0.647906 0.001800 NO RMS Displacement 0.138354 0.001200 NO Predicted change in Energy= 8.445705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628636 0.410677 0.419645 2 8 0 1.103283 0.136136 1.735727 3 8 0 3.009271 0.762281 0.305945 4 6 0 -3.097176 -0.541205 -0.167197 5 6 0 -1.953525 -1.301416 -0.617581 6 6 0 -1.646539 1.211066 0.765954 7 6 0 -2.910586 0.520654 0.694845 8 1 0 -4.068755 -0.752461 -0.604009 9 1 0 -2.050362 -2.379704 -0.655726 10 1 0 -1.556970 2.151263 1.301861 11 1 0 -3.726930 0.885088 1.314020 12 6 0 -0.762077 -0.668740 -0.456033 13 6 0 -0.687058 0.739965 -0.081379 14 6 0 0.638860 -1.146396 -0.121607 15 6 0 0.607111 1.260187 -0.683838 16 1 0 0.546463 -1.616215 0.893907 17 1 0 1.114524 -1.926182 -0.682833 18 1 0 0.518025 1.695800 -1.716806 19 1 0 0.895203 0.548235 -1.643871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443413 0.000000 3 O 1.429233 2.463560 0.000000 4 C 4.856311 4.660876 6.261920 0.000000 5 C 4.103532 4.116879 5.453540 1.445235 0.000000 6 C 3.389295 3.107645 4.699956 2.458775 2.884611 7 C 4.548887 4.164426 5.937537 1.380390 2.440977 8 H 5.904322 5.745777 7.295267 1.086002 2.185345 9 H 4.741062 4.689774 6.032974 2.171304 1.083299 10 H 3.735778 3.365401 4.875621 3.432164 3.970203 11 H 5.450418 4.906091 6.812320 2.150559 3.414213 12 C 2.765404 2.988512 4.105058 2.356349 1.358649 13 C 2.392048 2.621412 3.716634 2.730830 2.461441 14 C 1.922781 2.304402 3.073223 3.785010 2.643952 15 C 1.727095 2.713665 2.645365 4.151346 3.622576 16 H 2.346128 2.022237 3.473956 3.944324 2.938305 17 H 2.634517 3.178477 3.434470 4.463459 3.131696 18 H 2.729362 3.833414 3.342048 4.524949 4.037346 19 H 2.194298 3.410983 2.883901 4.393920 3.548201 6 7 8 9 10 6 C 0.000000 7 C 1.442062 0.000000 8 H 3.405785 2.156200 0.000000 9 H 3.883024 3.313020 2.593165 0.000000 10 H 1.085904 2.204457 4.286375 4.960367 0.000000 11 H 2.175929 1.087477 2.545043 4.165291 2.512384 12 C 2.410227 2.712060 3.311046 2.151036 3.416791 13 C 1.364006 2.365312 3.733143 3.452652 2.159135 14 C 3.401241 4.005524 4.748635 3.006367 4.209809 15 C 2.680158 3.849918 5.091252 4.506856 3.069245 16 H 3.580384 4.069032 4.928495 3.118938 4.334138 17 H 4.423209 4.907802 5.315093 3.197330 5.263217 18 H 3.329324 4.353436 5.317034 4.932771 3.691260 19 H 3.564695 4.467033 5.235838 4.269146 4.154538 11 12 13 14 15 11 H 0.000000 12 C 3.786531 0.000000 13 C 3.347988 1.459603 0.000000 14 C 5.024746 1.517439 2.306086 0.000000 15 C 4.787071 2.376410 1.519362 2.471589 0.000000 16 H 4.969396 2.105309 2.832727 1.122736 3.281257 17 H 5.943933 2.270294 3.273497 1.072053 3.226517 18 H 5.278523 2.969723 2.245098 3.261493 1.124596 19 H 5.497881 2.374566 2.231970 2.292329 1.229445 16 17 18 19 16 H 0.000000 17 H 1.704372 0.000000 18 H 4.217354 3.813615 0.000000 19 H 3.353622 2.663538 1.210161 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 16 0 1.754491 -0.054543 -0.071691 2 8 0 1.298722 -0.473614 -1.375568 3 8 0 3.158091 -0.092784 0.195050 4 6 0 -3.089610 0.281811 0.001257 5 6 0 -2.103554 1.335964 0.073101 6 6 0 -1.337455 -1.442529 -0.045444 7 6 0 -2.688317 -1.004887 -0.296814 8 1 0 -4.112127 0.503341 0.292431 9 1 0 -2.354983 2.290433 -0.373339 10 1 0 -1.074347 -2.494321 -0.106233 11 1 0 -3.394454 -1.730305 -0.693987 12 6 0 -0.825544 0.898002 0.217344 13 6 0 -0.522803 -0.499669 0.509417 14 6 0 0.515093 1.399749 -0.286208 15 6 0 0.781637 -0.486649 1.288344 16 1 0 0.435696 1.354978 -1.405238 17 1 0 0.830594 2.412020 -0.127896 18 1 0 0.675734 -0.433267 2.406669 19 1 0 0.890852 0.610237 1.832813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6049057 0.7339148 0.6780392 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 347.0082098071 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998584 -0.053107 -0.002756 0.001739 Ang= -6.10 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) = 0.894086820182E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0026 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 16 -0.029245987 -0.014420720 0.011848076 2 8 0.016020655 0.029821423 0.028778504 3 8 0.005661859 -0.009955732 -0.012800591 4 6 0.001210737 0.006870880 -0.007036841 5 6 0.000119696 0.001414107 0.025907155 6 6 -0.008803609 0.008052440 -0.019589974 7 6 -0.001104018 0.000498093 -0.000838986 8 1 -0.002658533 -0.008223259 0.009945354 9 1 -0.000925754 0.000129598 -0.014495320 10 1 -0.000016807 -0.001785127 0.001891840 11 1 -0.001340239 0.002654902 -0.003371185 12 6 0.031922096 -0.004445447 0.014235372 13 6 -0.000865217 0.012379497 -0.020288652 14 6 0.011804633 -0.014885559 -0.008188966 15 6 -0.011726944 -0.044757545 -0.015570634 16 1 -0.005183177 -0.010437817 -0.002200408 17 1 -0.000109425 0.001527876 -0.010731494 18 1 0.004709747 0.040469952 0.020532524 19 1 -0.009469713 0.005092439 0.001974227 ------------------------------------------------------------------- Cartesian Forces: Max 0.044757545 RMS 0.014666832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053425769 RMS 0.013608282 Search for a saddle point. Step number 68 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01022 0.00660 0.01304 0.01580 0.02295 Eigenvalues --- 0.02464 0.02755 0.02988 0.03126 0.03658 Eigenvalues --- 0.04568 0.05586 0.05854 0.08333 0.08986 Eigenvalues --- 0.09558 0.10118 0.10760 0.10878 0.11285 Eigenvalues --- 0.13033 0.14138 0.14868 0.15637 0.16217 Eigenvalues --- 0.16441 0.18881 0.22351 0.22804 0.24569 Eigenvalues --- 0.25647 0.25843 0.26227 0.26438 0.26709 Eigenvalues --- 0.27630 0.28094 0.28999 0.33342 0.36093 Eigenvalues --- 0.39844 0.46393 0.47986 0.51020 0.51793 Eigenvalues --- 0.52241 0.54043 0.67418 0.70187 1.14542 Eigenvalues --- 6.82316 Eigenvectors required to have negative eigenvalues: D18 D9 D17 D7 D36 1 -0.37266 0.34091 -0.33249 0.27645 -0.24724 D26 D20 D16 D35 D10 1 0.23931 -0.22790 -0.19493 -0.18072 0.17109 RFO step: Lambda0=1.939563820D-02 Lambda=-6.70493862D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12440293 RMS(Int)= 0.04655316 Iteration 2 RMS(Cart)= 0.03558408 RMS(Int)= 0.00461618 Iteration 3 RMS(Cart)= 0.00326209 RMS(Int)= 0.00221899 Iteration 4 RMS(Cart)= 0.00002740 RMS(Int)= 0.00221874 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00221874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72766 0.01474 0.00000 0.00282 0.00282 2.73048 R2 2.70086 0.00404 0.00000 0.00890 0.00890 2.70976 R3 3.26374 0.01063 0.00000 0.02539 0.02539 3.28913 R4 2.73110 0.00344 0.00000 -0.01919 -0.01882 2.71228 R5 2.60856 -0.00504 0.00000 0.00457 0.00432 2.61287 R6 2.05225 -0.00002 0.00000 0.00172 0.00172 2.05397 R7 2.04714 0.00046 0.00000 -0.00042 -0.00042 2.04672 R8 2.56747 0.00472 0.00000 0.01266 0.01314 2.58061 R9 2.72510 -0.00300 0.00000 -0.01353 -0.01381 2.71129 R10 2.05206 -0.00061 0.00000 0.00312 0.00312 2.05518 R11 2.57760 -0.00072 0.00000 0.00857 0.00851 2.58610 R12 2.05503 -0.00002 0.00000 0.00007 0.00007 2.05511 R13 2.75825 0.02395 0.00000 0.01633 0.01610 2.77435 R14 2.86754 0.00885 0.00000 -0.00405 -0.00405 2.86349 R15 2.87118 -0.03213 0.00000 -0.03751 -0.03751 2.83367 R16 2.12166 0.00280 0.00000 -0.00135 -0.00135 2.12032 R17 2.02589 0.00446 0.00000 0.00512 0.00512 2.03101 R18 2.12518 -0.00356 0.00000 -0.01056 -0.01056 2.11462 R19 2.32331 -0.00671 0.00000 0.00658 0.00658 2.32990 A1 2.06113 -0.00916 0.00000 0.00174 0.00161 2.06274 A2 2.04974 0.01247 0.00000 0.00641 0.00630 2.05604 A3 1.98180 -0.01191 0.00000 -0.02389 -0.02400 1.95780 A4 2.08550 0.00621 0.00000 0.01111 0.01047 2.09598 A5 2.07177 -0.00255 0.00000 0.00074 -0.00027 2.07150 A6 2.11970 -0.00386 0.00000 -0.00353 -0.00468 2.11502 A7 2.05309 0.00051 0.00000 0.04690 0.03672 2.08981 A8 1.99538 0.01305 0.00000 0.03571 0.02693 2.02231 A9 2.14848 -0.00879 0.00000 0.01818 0.00701 2.15549 A10 2.10733 -0.00104 0.00000 -0.01100 -0.01091 2.09642 A11 2.00491 0.00189 0.00000 0.02255 0.02169 2.02660 A12 2.15028 0.00028 0.00000 -0.01905 -0.01907 2.13121 A13 2.11480 -0.00399 0.00000 -0.00631 -0.00864 2.10616 A14 2.10817 0.00167 0.00000 0.00390 0.00283 2.11100 A15 2.05951 0.00228 0.00000 0.00591 0.00496 2.06447 A16 2.12354 -0.02546 0.00000 -0.04283 -0.04191 2.08162 A17 2.33123 -0.02554 0.00000 -0.00910 -0.00982 2.32141 A18 1.77193 0.05343 0.00000 0.06429 0.06340 1.83533 A19 2.04501 0.01428 0.00000 0.00548 0.00215 2.04716 A20 2.38508 0.00783 0.00000 0.00130 -0.00172 2.38336 A21 1.84674 -0.02200 0.00000 -0.02202 -0.02489 1.82185 A22 1.82873 -0.00441 0.00000 0.00599 0.00601 1.83474 A23 2.12142 -0.01147 0.00000 -0.00880 -0.00880 2.11262 A24 1.77792 0.00250 0.00000 0.01559 0.01561 1.79353 A25 1.65293 -0.01876 0.00000 -0.00270 -0.00228 1.65065 A26 2.53967 0.02006 0.00000 -0.04953 -0.05082 2.48885 A27 1.64635 0.01467 0.00000 0.03118 0.03314 1.67949 A28 2.01459 -0.00236 0.00000 0.05497 0.05574 2.07032 A29 1.88699 -0.02644 0.00000 -0.09232 -0.09152 1.79547 A30 1.07655 0.00667 0.00000 -0.00488 0.00114 1.07768 D1 -0.50403 -0.04425 0.00000 -0.13568 -0.13579 -0.63982 D2 3.13104 -0.03350 0.00000 -0.17001 -0.16884 2.96220 D3 -2.39964 -0.01719 0.00000 -0.04572 -0.04671 -2.44635 D4 -3.01073 -0.02798 0.00000 -0.11304 -0.11320 -3.12393 D5 0.62435 -0.01723 0.00000 -0.14738 -0.14625 0.47809 D6 1.37685 -0.00092 0.00000 -0.02309 -0.02413 1.35273 D7 2.40538 0.01579 0.00000 0.39486 0.39749 2.80286 D8 -0.31635 0.00703 0.00000 0.15952 0.15970 -0.15664 D9 -0.85398 0.01353 0.00000 0.47321 0.47587 -0.37811 D10 2.70748 0.00477 0.00000 0.23787 0.23809 2.94557 D11 0.41612 -0.00443 0.00000 -0.05346 -0.05184 0.36428 D12 -2.76645 -0.00561 0.00000 0.04908 0.04987 -2.71658 D13 -2.60438 -0.00223 0.00000 -0.13436 -0.13255 -2.73693 D14 0.49624 -0.00341 0.00000 -0.03181 -0.03084 0.46539 D15 -0.17802 0.00224 0.00000 -0.15787 -0.15743 -0.33545 D16 2.53798 0.02279 0.00000 -0.10009 -0.10106 2.43692 D17 -2.87391 -0.01000 0.00000 -0.41581 -0.41344 2.99583 D18 -0.15790 0.01055 0.00000 -0.35803 -0.35708 -0.51498 D19 2.94199 0.00119 0.00000 -0.09991 -0.10010 2.84189 D20 -0.15974 0.00235 0.00000 -0.19965 -0.19911 -0.35885 D21 0.01066 -0.00456 0.00000 -0.06015 -0.05956 -0.04889 D22 -3.09107 -0.00340 0.00000 -0.15988 -0.15857 3.03355 D23 -0.49083 0.00519 0.00000 0.05705 0.05616 -0.43467 D24 2.79237 0.00551 0.00000 0.22769 0.22778 3.02014 D25 2.86683 -0.00055 0.00000 0.09665 0.09634 2.96317 D26 -0.13316 -0.00022 0.00000 0.26729 0.26796 0.13480 D27 0.60702 -0.00970 0.00000 0.04751 0.04686 0.65387 D28 -2.63542 -0.00846 0.00000 -0.07285 -0.07281 -2.70823 D29 -2.22434 -0.01295 0.00000 0.01363 0.01357 -2.21077 D30 0.81641 -0.01171 0.00000 -0.10673 -0.10610 0.71031 D31 -1.07173 0.00883 0.00000 0.07402 0.07365 -0.99808 D32 0.92321 0.00209 0.00000 0.09409 0.09371 1.01692 D33 1.70308 0.01602 0.00000 0.10780 0.10818 1.81126 D34 -2.58516 0.00929 0.00000 0.12787 0.12824 -2.45692 D35 1.76106 -0.00271 0.00000 -0.07615 -0.07649 1.68457 D36 -1.68207 0.00051 0.00000 -0.08685 -0.08745 -1.76953 D37 -2.84451 0.00337 0.00000 -0.05493 -0.05303 -2.89754 D38 -1.24967 -0.00419 0.00000 0.08021 0.07923 -1.17044 D39 1.59038 -0.00097 0.00000 0.06951 0.06827 1.65865 D40 0.42795 0.00189 0.00000 0.10142 0.10269 0.53064 Item Value Threshold Converged? Maximum Force 0.053426 0.000450 NO RMS Force 0.013608 0.000300 NO Maximum Displacement 0.587616 0.001800 NO RMS Displacement 0.146964 0.001200 NO Predicted change in Energy=-3.755361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.538673 0.364647 0.508901 2 8 0 0.990543 0.258098 1.841551 3 8 0 2.951556 0.567567 0.371897 4 6 0 -3.072765 -0.584554 -0.066002 5 6 0 -1.936850 -1.264935 -0.619898 6 6 0 -1.673732 1.286043 0.667463 7 6 0 -2.892030 0.530890 0.730808 8 1 0 -4.068224 -0.941862 -0.316546 9 1 0 -2.038675 -2.285931 -0.966679 10 1 0 -1.635920 2.295593 1.070148 11 1 0 -3.643518 0.825299 1.459697 12 6 0 -0.733765 -0.636926 -0.468061 13 6 0 -0.706924 0.800494 -0.170591 14 6 0 0.658192 -1.136036 -0.137208 15 6 0 0.628654 1.260208 -0.674012 16 1 0 0.552274 -1.669616 0.844122 17 1 0 1.145577 -1.868616 -0.754379 18 1 0 0.693222 1.693378 -1.703756 19 1 0 0.845112 0.495288 -1.616431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444907 0.000000 3 O 1.433941 2.470066 0.000000 4 C 4.743085 4.567197 6.149113 0.000000 5 C 4.001123 4.116794 5.313966 1.435278 0.000000 6 C 3.345693 3.087640 4.690082 2.448346 2.869499 7 C 4.439370 4.047535 5.854713 1.382673 2.441672 8 H 5.815980 5.629246 7.213158 1.086913 2.176960 9 H 4.690450 4.851227 5.902258 2.185234 1.083078 10 H 3.757870 3.412441 4.951623 3.413298 3.952743 11 H 5.288792 4.684235 6.689151 2.154345 3.406834 12 C 2.668628 3.018048 3.967106 2.373882 1.365600 13 C 2.386289 2.687807 3.705810 2.743447 2.445525 14 C 1.856005 2.443268 2.901891 3.772166 2.642696 15 C 1.740531 2.731895 2.639991 4.180111 3.600151 16 H 2.285516 2.214278 3.314293 3.891862 2.915966 17 H 2.595739 3.359434 3.234972 4.462856 3.143862 18 H 2.715909 3.836357 3.267394 4.696155 4.104100 19 H 2.239449 3.469157 2.897548 4.349672 3.439589 6 7 8 9 10 6 C 0.000000 7 C 1.434754 0.000000 8 H 3.415469 2.156242 0.000000 9 H 3.944947 3.397670 2.519577 0.000000 10 H 1.087554 2.192519 4.280203 5.030034 0.000000 11 H 2.172551 1.087516 2.541313 4.259411 2.518723 12 C 2.422966 2.731151 3.351800 2.161164 3.432147 13 C 1.368508 2.379054 3.788859 3.454467 2.153552 14 C 3.457143 4.016985 4.733801 3.046862 4.300783 15 C 2.664809 3.860135 5.199765 4.446955 3.040133 16 H 3.704354 4.088801 4.819313 3.220537 4.534552 17 H 4.463408 4.926020 5.313595 3.218491 5.329752 18 H 3.375066 4.486926 5.616067 4.882770 3.671799 19 H 3.490851 4.413278 5.281664 4.058767 4.076067 11 12 13 14 15 11 H 0.000000 12 C 3.784312 0.000000 13 C 3.358875 1.468123 0.000000 14 C 4.990155 1.515295 2.369558 0.000000 15 C 4.795135 2.344721 1.499512 2.455813 0.000000 16 H 4.920184 2.107646 2.952400 1.122022 3.300672 17 H 5.924081 2.265163 3.301017 1.074764 3.172256 18 H 5.437675 2.998925 2.260142 3.234329 1.119007 19 H 5.451539 2.256881 2.142993 2.210036 1.232928 16 17 18 19 16 H 0.000000 17 H 1.716628 0.000000 18 H 4.221525 3.713993 0.000000 19 H 3.290423 2.534059 1.210833 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 16 0 1.689528 -0.084595 -0.121584 2 8 0 1.245658 -0.720380 -1.340810 3 8 0 3.100249 0.017351 0.114344 4 6 0 -3.035758 0.325373 -0.142822 5 6 0 -2.043148 1.349457 0.018427 6 6 0 -1.359422 -1.434041 0.155106 7 6 0 -2.652309 -0.995337 -0.285919 8 1 0 -4.085235 0.606520 -0.112262 9 1 0 -2.299284 2.382372 -0.182916 10 1 0 -1.163329 -2.493722 0.301382 11 1 0 -3.298008 -1.714327 -0.784734 12 6 0 -0.763083 0.913766 0.209398 13 6 0 -0.533617 -0.465325 0.657548 14 6 0 0.579048 1.390881 -0.307482 15 6 0 0.801875 -0.418605 1.337853 16 1 0 0.490178 1.359307 -1.425533 17 1 0 0.918656 2.394035 -0.124550 18 1 0 0.833376 -0.283180 2.448189 19 1 0 0.842424 0.729732 1.784831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5152439 0.7574589 0.6964453 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 347.6167925901 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999361 0.035268 -0.002017 0.005409 Ang= 4.10 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) = 0.567513362373E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005475234 0.001676417 0.000421758 2 8 0.008938270 0.016993399 0.012165558 3 8 0.003235427 -0.008328560 -0.007919038 4 6 0.001777709 0.003331844 -0.006694652 5 6 -0.001420590 -0.001738554 0.010920632 6 6 -0.011640104 0.009461132 -0.025089074 7 6 0.002572156 -0.001547776 0.003825562 8 1 -0.000056073 -0.004794192 0.006929538 9 1 -0.000220924 0.000467170 -0.002053190 10 1 0.001622386 -0.002275524 0.004723388 11 1 -0.003467253 0.003978910 -0.005079908 12 6 0.015652335 0.002618416 0.012634559 13 6 -0.000799678 -0.002647893 -0.001823965 14 6 0.001369749 -0.012877240 0.010497275 15 6 -0.011773773 -0.043830384 -0.020861856 16 1 -0.006034182 -0.013234809 -0.003102235 17 1 0.001404372 0.002380474 -0.009278211 18 1 0.005631072 0.041008582 0.020055248 19 1 -0.001315665 0.009358590 -0.000271388 ------------------------------------------------------------------- Cartesian Forces: Max 0.043830384 RMS 0.011568385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043791183 RMS 0.009315390 Search for a saddle point. Step number 69 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02860 0.00599 0.01293 0.01572 0.02240 Eigenvalues --- 0.02480 0.02745 0.02809 0.03016 0.03758 Eigenvalues --- 0.04924 0.05814 0.05970 0.08585 0.08953 Eigenvalues --- 0.09680 0.10555 0.10875 0.10918 0.11157 Eigenvalues --- 0.12991 0.14397 0.14977 0.15761 0.16126 Eigenvalues --- 0.16468 0.18961 0.22891 0.23316 0.24995 Eigenvalues --- 0.25660 0.25860 0.26247 0.26443 0.26775 Eigenvalues --- 0.27638 0.28122 0.29072 0.33930 0.38351 Eigenvalues --- 0.39937 0.46612 0.47962 0.51393 0.51918 Eigenvalues --- 0.52256 0.54239 0.67784 0.70671 1.16506 Eigenvalues --- 6.83616 Eigenvectors required to have negative eigenvalues: D2 D5 D26 D24 D36 1 -0.37814 -0.34344 -0.23690 -0.22201 0.21861 D37 D13 D1 D35 D19 1 0.20082 -0.20051 -0.19242 0.18739 0.18089 RFO step: Lambda0=1.852982382D-02 Lambda=-3.35334972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.13737300 RMS(Int)= 0.01627689 Iteration 2 RMS(Cart)= 0.02830232 RMS(Int)= 0.00170462 Iteration 3 RMS(Cart)= 0.00045059 RMS(Int)= 0.00166141 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00166141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73048 0.00658 0.00000 0.01973 0.01973 2.75021 R2 2.70976 0.00277 0.00000 -0.00021 -0.00021 2.70954 R3 3.28913 0.00135 0.00000 0.03107 0.03107 3.32020 R4 2.71228 -0.00301 0.00000 -0.01421 -0.01272 2.69956 R5 2.61287 -0.00348 0.00000 0.00509 0.00539 2.61826 R6 2.05397 0.00003 0.00000 0.00070 0.00070 2.05467 R7 2.04672 0.00024 0.00000 0.00184 0.00184 2.04856 R8 2.58061 0.00250 0.00000 0.02108 0.02218 2.60279 R9 2.71129 -0.00243 0.00000 -0.00951 -0.01055 2.70074 R10 2.05518 -0.00031 0.00000 -0.00361 -0.00361 2.05157 R11 2.58610 -0.00038 0.00000 -0.00749 -0.00893 2.57718 R12 2.05511 0.00007 0.00000 0.00052 0.00052 2.05563 R13 2.77435 0.02144 0.00000 0.00539 0.00498 2.77933 R14 2.86349 0.00441 0.00000 0.00693 0.00693 2.87042 R15 2.83367 0.00329 0.00000 0.01299 0.01299 2.84666 R16 2.12032 0.00415 0.00000 0.00916 0.00916 2.12947 R17 2.03101 0.00434 0.00000 0.01801 0.01801 2.04902 R18 2.11462 -0.00226 0.00000 -0.03064 -0.03064 2.08398 R19 2.32990 -0.00583 0.00000 -0.06727 -0.06727 2.26262 A1 2.06274 -0.00250 0.00000 -0.00873 -0.00870 2.05404 A2 2.05604 0.00158 0.00000 0.02025 0.02027 2.07632 A3 1.95780 -0.00328 0.00000 -0.01308 -0.01306 1.94474 A4 2.09598 0.00162 0.00000 0.00697 0.00314 2.09912 A5 2.07150 -0.00042 0.00000 -0.00344 -0.00547 2.06603 A6 2.11502 -0.00119 0.00000 -0.00822 -0.01030 2.10472 A7 2.08981 -0.00227 0.00000 -0.01814 -0.02275 2.06706 A8 2.02231 0.00663 0.00000 0.00023 -0.00462 2.01769 A9 2.15549 -0.00422 0.00000 -0.01153 -0.01619 2.13930 A10 2.09642 -0.00322 0.00000 0.00133 0.00396 2.10039 A11 2.02660 0.00526 0.00000 -0.00204 -0.00755 2.01905 A12 2.13121 -0.00162 0.00000 0.00715 0.00946 2.14067 A13 2.10616 -0.00098 0.00000 -0.00063 -0.00465 2.10151 A14 2.11100 0.00014 0.00000 -0.00106 0.00000 2.11100 A15 2.06447 0.00099 0.00000 0.00513 0.00618 2.07066 A16 2.08162 -0.00962 0.00000 -0.03071 -0.03201 2.04961 A17 2.32141 -0.03391 0.00000 -0.10460 -0.10435 2.21706 A18 1.83533 0.04379 0.00000 0.14254 0.14381 1.97914 A19 2.04716 -0.00247 0.00000 0.03967 0.03426 2.08141 A20 2.38336 -0.01362 0.00000 0.02013 0.02074 2.40410 A21 1.82185 0.01686 0.00000 -0.08158 -0.08027 1.74158 A22 1.83474 -0.00591 0.00000 -0.03130 -0.03183 1.80291 A23 2.11262 -0.00850 0.00000 -0.02287 -0.02323 2.08939 A24 1.79353 0.00091 0.00000 -0.00776 -0.00869 1.78484 A25 1.65065 0.01633 0.00000 -0.00568 -0.00620 1.64446 A26 2.48885 -0.00243 0.00000 0.12308 0.12340 2.61225 A27 1.67949 0.00148 0.00000 -0.00785 -0.00777 1.67172 A28 2.07032 -0.01006 0.00000 -0.09978 -0.10034 1.96998 A29 1.79547 -0.00560 0.00000 -0.00612 -0.00545 1.79001 A30 1.07768 0.00511 0.00000 0.07416 0.07659 1.15427 D1 -0.63982 -0.01445 0.00000 0.04102 0.04163 -0.59819 D2 2.96220 -0.02550 0.00000 0.03753 0.03698 2.99918 D3 -2.44635 -0.01109 0.00000 0.04882 0.04873 -2.39762 D4 -3.12393 -0.00761 0.00000 0.04725 0.04787 -3.07606 D5 0.47809 -0.01866 0.00000 0.04375 0.04322 0.52132 D6 1.35273 -0.00426 0.00000 0.05505 0.05497 1.40770 D7 2.80286 0.00457 0.00000 -0.05003 -0.04970 2.75316 D8 -0.15664 0.00416 0.00000 0.12149 0.12109 -0.03555 D9 -0.37811 0.00511 0.00000 -0.18444 -0.18388 -0.56199 D10 2.94557 0.00470 0.00000 -0.01292 -0.01309 2.93248 D11 0.36428 -0.00051 0.00000 0.04841 0.04881 0.41309 D12 -2.71658 -0.00359 0.00000 -0.01935 -0.01840 -2.73497 D13 -2.73693 -0.00109 0.00000 0.18611 0.18587 -2.55107 D14 0.46539 -0.00416 0.00000 0.11835 0.11866 0.58406 D15 -0.33545 -0.00192 0.00000 -0.12844 -0.12807 -0.46352 D16 2.43692 0.00851 0.00000 -0.06921 -0.06998 2.36694 D17 2.99583 -0.00263 0.00000 0.05094 0.05118 3.04702 D18 -0.51498 0.00780 0.00000 0.11017 0.10928 -0.40571 D19 2.84189 0.00047 0.00000 -0.17046 -0.16986 2.67204 D20 -0.35885 0.00344 0.00000 -0.10468 -0.10439 -0.46324 D21 -0.04889 -0.00116 0.00000 -0.19882 -0.19750 -0.24639 D22 3.03355 0.00181 0.00000 -0.13304 -0.13203 2.90152 D23 -0.43467 0.00185 0.00000 0.17243 0.17155 -0.26312 D24 3.02014 -0.00525 0.00000 0.29369 0.29471 -2.96833 D25 2.96317 0.00040 0.00000 0.14440 0.14414 3.10731 D26 0.13480 -0.00669 0.00000 0.26566 0.26730 0.40210 D27 0.65387 -0.00292 0.00000 -0.01380 -0.01429 0.63959 D28 -2.70823 -0.00220 0.00000 -0.08827 -0.08633 -2.79457 D29 -2.21077 0.00178 0.00000 -0.01860 -0.02169 -2.23246 D30 0.71031 0.00249 0.00000 -0.09307 -0.09373 0.61657 D31 -0.99808 0.01295 0.00000 0.24307 0.24364 -0.75444 D32 1.01692 0.00447 0.00000 0.19465 0.19595 1.21287 D33 1.81126 0.01630 0.00000 0.27663 0.27533 2.08659 D34 -2.45692 0.00781 0.00000 0.22821 0.22765 -2.22928 D35 1.68457 0.00593 0.00000 -0.05594 -0.05437 1.63020 D36 -1.76953 0.01387 0.00000 0.01594 0.01449 -1.75503 D37 -2.89754 0.01077 0.00000 -0.06609 -0.06442 -2.96196 D38 -1.17044 0.00113 0.00000 0.04219 0.04257 -1.12787 D39 1.65865 0.00907 0.00000 0.11408 0.11143 1.77009 D40 0.53064 0.00597 0.00000 0.03205 0.03252 0.56316 Item Value Threshold Converged? Maximum Force 0.043791 0.000450 NO RMS Force 0.009315 0.000300 NO Maximum Displacement 0.550065 0.001800 NO RMS Displacement 0.155659 0.001200 NO Predicted change in Energy=-1.229977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.448135 0.341193 0.596739 2 8 0 0.797936 0.249731 1.895553 3 8 0 2.870549 0.520429 0.574907 4 6 0 -2.994141 -0.621823 0.056972 5 6 0 -1.886725 -1.227063 -0.612397 6 6 0 -1.710411 1.399069 0.541487 7 6 0 -2.812879 0.529149 0.806698 8 1 0 -3.994387 -0.984267 -0.167370 9 1 0 -1.952545 -2.277174 -0.873366 10 1 0 -1.776539 2.456331 0.779066 11 1 0 -3.505840 0.793397 1.602480 12 6 0 -0.683808 -0.567682 -0.488819 13 6 0 -0.727602 0.883022 -0.250779 14 6 0 0.672577 -1.186088 -0.197208 15 6 0 0.666294 1.255682 -0.683647 16 1 0 0.447298 -1.933830 0.615175 17 1 0 1.155704 -1.800779 -0.948498 18 1 0 0.697797 1.697193 -1.693710 19 1 0 0.889988 0.462541 -1.552256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455350 0.000000 3 O 1.433828 2.472470 0.000000 4 C 4.577397 4.303468 5.997299 0.000000 5 C 3.878495 3.959563 5.205293 1.428545 0.000000 6 C 3.331452 3.073480 4.664582 2.442687 2.873866 7 C 4.270322 3.781755 5.688160 1.385526 2.440466 8 H 5.653473 5.361415 7.066996 1.087284 2.167773 9 H 4.536704 4.649442 5.760757 2.165788 1.084053 10 H 3.860774 3.569811 5.038336 3.388069 3.938998 11 H 5.075222 4.347868 6.464423 2.157145 3.407268 12 C 2.559232 2.923860 3.866388 2.374544 1.377339 13 C 2.397019 2.708333 3.709438 2.737968 2.434500 14 C 1.887969 2.541051 2.887809 3.718578 2.593085 15 C 1.756973 2.771560 2.642593 4.179991 3.561882 16 H 2.485507 2.555436 3.449225 3.725112 2.730223 17 H 2.657314 3.524375 3.263352 4.429687 3.114240 18 H 2.765484 3.871432 3.354438 4.698205 4.049724 19 H 2.223608 3.455597 2.907026 4.341880 3.383523 6 7 8 9 10 6 C 0.000000 7 C 1.429172 0.000000 8 H 3.376287 2.152951 0.000000 9 H 3.946543 3.382047 2.517768 0.000000 10 H 1.085643 2.188332 4.201465 5.016730 0.000000 11 H 2.171661 1.087791 2.555608 4.239215 2.536502 12 C 2.446130 2.722929 3.352135 2.163316 3.456334 13 C 1.363782 2.364712 3.763723 3.446004 2.153172 14 C 3.592678 4.012265 4.671422 2.922144 4.496498 15 C 2.677730 3.854040 5.196716 4.401748 3.090068 16 H 3.971065 4.090441 4.608971 2.844800 4.924005 17 H 4.546834 4.925336 5.272599 3.145443 5.450277 18 H 3.299158 4.465558 5.615739 4.846944 3.579560 19 H 3.467408 4.390937 5.279042 4.005861 4.064558 11 12 13 14 15 11 H 0.000000 12 C 3.766952 0.000000 13 C 3.340839 1.470756 0.000000 14 C 4.961492 1.518962 2.498918 0.000000 15 C 4.779831 2.277145 1.506385 2.489760 0.000000 16 H 4.903044 2.089154 3.172527 1.126869 3.450781 17 H 5.913310 2.261778 3.352081 1.084295 3.106706 18 H 5.417774 2.913804 2.185563 3.248609 1.102792 19 H 5.420805 2.160808 2.118312 2.145087 1.197328 16 17 18 19 16 H 0.000000 17 H 1.721806 0.000000 18 H 4.310224 3.605666 0.000000 19 H 3.261338 2.357488 1.257502 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 16 0 1.625642 -0.105518 -0.167721 2 8 0 1.090934 -0.718240 -1.374660 3 8 0 3.051173 -0.050532 -0.023832 4 6 0 -2.927183 0.356813 -0.270652 5 6 0 -1.960478 1.353146 0.066308 6 6 0 -1.386257 -1.453930 0.289241 7 6 0 -2.550285 -0.971535 -0.385199 8 1 0 -3.978041 0.635892 -0.271667 9 1 0 -2.167110 2.383599 -0.199476 10 1 0 -1.311526 -2.498544 0.575278 11 1 0 -3.133515 -1.669071 -0.982340 12 6 0 -0.685048 0.889508 0.301644 13 6 0 -0.544109 -0.496515 0.773023 14 6 0 0.614503 1.488344 -0.208068 15 6 0 0.837240 -0.424817 1.369622 16 1 0 0.382212 1.735231 -1.282741 17 1 0 0.954928 2.442273 0.179005 18 1 0 0.825399 -0.339754 2.469065 19 1 0 0.890234 0.702748 1.768851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3698777 0.7925562 0.7280338 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 348.3657455383 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.010133 -0.004919 0.006808 Ang= -1.51 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) = 0.599677195284E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0017 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 16 0.000740722 -0.013505397 0.005138064 2 8 0.009242907 0.013182054 -0.004970906 3 8 0.002507280 -0.006629529 -0.006148195 4 6 -0.001922767 0.010251697 -0.015849812 5 6 0.005577852 -0.004524329 0.024751389 6 6 -0.009945203 0.002120994 -0.017980697 7 6 -0.006753606 0.004412961 -0.001958413 8 1 -0.000022956 -0.008200884 0.011395429 9 1 -0.000903318 0.001263760 -0.007515362 10 1 0.003650954 -0.001009760 0.007616209 11 1 -0.004127214 0.003150936 -0.004323539 12 6 -0.011840535 -0.010980912 0.006170949 13 6 0.022440618 -0.021085589 -0.001050828 14 6 -0.012457473 0.006086321 0.016204781 15 6 -0.025520564 -0.036349598 -0.010947429 16 1 0.006778747 0.002233779 -0.003611524 17 1 0.003248592 0.008163460 -0.002398649 18 1 0.014268481 0.043355023 0.015777330 19 1 0.005037482 0.008065012 -0.010298797 ------------------------------------------------------------------- Cartesian Forces: Max 0.043355023 RMS 0.012527979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034796756 RMS 0.009031275 Search for a saddle point. Step number 70 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00639 0.00275 0.01111 0.01589 0.02237 Eigenvalues --- 0.02459 0.02766 0.02992 0.03371 0.03701 Eigenvalues --- 0.04858 0.05765 0.06014 0.08472 0.08957 Eigenvalues --- 0.09796 0.10317 0.10772 0.10861 0.11292 Eigenvalues --- 0.13010 0.14441 0.15316 0.15922 0.16113 Eigenvalues --- 0.16502 0.19150 0.22836 0.23802 0.25131 Eigenvalues --- 0.25722 0.25862 0.26253 0.26443 0.26810 Eigenvalues --- 0.27656 0.28107 0.29048 0.34152 0.38575 Eigenvalues --- 0.39945 0.46624 0.48063 0.51451 0.52038 Eigenvalues --- 0.52243 0.54105 0.67551 0.70103 1.18826 Eigenvalues --- 6.76815 Eigenvectors required to have negative eigenvalues: D2 D5 D36 D39 D34 1 -0.44214 -0.40935 0.28443 0.23568 0.19998 D35 D37 D32 D1 D33 1 0.19579 0.19393 0.19140 -0.16916 0.16217 RFO step: Lambda0=4.382021790D-02 Lambda=-2.00163789D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17282325 RMS(Int)= 0.02715178 Iteration 2 RMS(Cart)= 0.02783614 RMS(Int)= 0.00226633 Iteration 3 RMS(Cart)= 0.00088764 RMS(Int)= 0.00214885 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00214885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75021 -0.00939 0.00000 -0.00301 -0.00301 2.74720 R2 2.70954 0.00175 0.00000 -0.00450 -0.00450 2.70505 R3 3.32020 0.00482 0.00000 -0.03573 -0.03573 3.28446 R4 2.69956 0.00206 0.00000 0.02247 0.02459 2.72414 R5 2.61826 0.00108 0.00000 -0.00286 -0.00192 2.61634 R6 2.05467 0.00040 0.00000 -0.00172 -0.00172 2.05295 R7 2.04856 0.00064 0.00000 -0.00273 -0.00273 2.04584 R8 2.60279 -0.00242 0.00000 -0.02562 -0.02466 2.57814 R9 2.70074 0.00244 0.00000 0.02553 0.02490 2.72564 R10 2.05157 0.00046 0.00000 -0.00139 -0.00139 2.05018 R11 2.57718 0.00437 0.00000 -0.01114 -0.01291 2.56426 R12 2.05563 0.00023 0.00000 -0.00178 -0.00178 2.05385 R13 2.77933 -0.01085 0.00000 0.01750 0.01591 2.79524 R14 2.87042 -0.00692 0.00000 -0.00231 -0.00231 2.86811 R15 2.84666 0.01111 0.00000 0.02315 0.02315 2.86981 R16 2.12947 -0.00544 0.00000 0.01293 0.01293 2.14241 R17 2.04902 -0.00152 0.00000 -0.02190 -0.02190 2.02712 R18 2.08398 0.00331 0.00000 0.03611 0.03611 2.12009 R19 2.26262 0.00307 0.00000 0.04890 0.04890 2.31152 A1 2.05404 0.00154 0.00000 -0.02316 -0.02335 2.03069 A2 2.07632 -0.00455 0.00000 0.01674 0.01659 2.09291 A3 1.94474 -0.00039 0.00000 0.02090 0.02075 1.96549 A4 2.09912 -0.00404 0.00000 -0.00177 -0.00278 2.09633 A5 2.06603 0.00275 0.00000 0.00109 -0.00071 2.06532 A6 2.10472 0.00253 0.00000 0.01617 0.01443 2.11916 A7 2.06706 0.00218 0.00000 0.01685 0.01412 2.08118 A8 2.01769 -0.00220 0.00000 -0.01608 -0.01795 1.99974 A9 2.13930 0.00182 0.00000 0.04223 0.03935 2.17865 A10 2.10039 -0.00249 0.00000 0.00123 0.00435 2.10474 A11 2.01905 0.00500 0.00000 -0.01393 -0.01939 1.99966 A12 2.14067 -0.00269 0.00000 0.01271 0.01523 2.15591 A13 2.10151 0.00141 0.00000 0.00210 -0.00026 2.10125 A14 2.11100 -0.00112 0.00000 0.00115 0.00222 2.11323 A15 2.07066 -0.00026 0.00000 -0.00313 -0.00206 2.06859 A16 2.04961 0.01365 0.00000 -0.01644 -0.02101 2.02860 A17 2.21706 0.02059 0.00000 0.09879 0.10104 2.31809 A18 1.97914 -0.03480 0.00000 -0.06804 -0.06719 1.91196 A19 2.08141 -0.01093 0.00000 -0.03002 -0.03616 2.04525 A20 2.40410 0.00360 0.00000 0.02748 0.02936 2.43347 A21 1.74158 0.00620 0.00000 -0.00823 -0.00408 1.73750 A22 1.80291 0.01235 0.00000 -0.03547 -0.03501 1.76790 A23 2.08939 -0.00039 0.00000 0.05221 0.05249 2.14188 A24 1.78484 -0.00022 0.00000 -0.02968 -0.02890 1.75594 A25 1.64446 0.00924 0.00000 -0.00257 -0.00462 1.63983 A26 2.61225 -0.01303 0.00000 0.02180 0.01300 2.62525 A27 1.67172 -0.00954 0.00000 0.00866 0.01260 1.68431 A28 1.96998 0.00433 0.00000 -0.07258 -0.07384 1.89614 A29 1.79001 0.00301 0.00000 0.04046 0.04028 1.83029 A30 1.15427 0.00352 0.00000 -0.11263 -0.10772 1.04656 D1 -0.59819 -0.00775 0.00000 0.08743 0.08659 -0.51160 D2 2.99918 -0.01544 0.00000 0.31979 0.32155 -2.96245 D3 -2.39762 -0.01096 0.00000 0.04601 0.04519 -2.35242 D4 -3.07606 -0.00381 0.00000 0.07654 0.07563 -3.00042 D5 0.52132 -0.01150 0.00000 0.30890 0.31059 0.83191 D6 1.40770 -0.00702 0.00000 0.03512 0.03424 1.44194 D7 2.75316 -0.00242 0.00000 0.12206 0.12301 2.87617 D8 -0.03555 -0.00792 0.00000 -0.00981 -0.00931 -0.04486 D9 -0.56199 0.00587 0.00000 0.22375 0.22362 -0.33837 D10 2.93248 0.00038 0.00000 0.09187 0.09130 3.02378 D11 0.41309 -0.00332 0.00000 -0.01019 -0.01122 0.40186 D12 -2.73497 0.00191 0.00000 0.01164 0.01148 -2.72349 D13 -2.55107 -0.01180 0.00000 -0.11259 -0.11342 -2.66449 D14 0.58406 -0.00657 0.00000 -0.09076 -0.09071 0.49335 D15 -0.46352 0.00525 0.00000 -0.08013 -0.07809 -0.54161 D16 2.36694 -0.00311 0.00000 -0.03582 -0.03225 2.33469 D17 3.04702 -0.00052 0.00000 -0.21167 -0.21234 2.83468 D18 -0.40571 -0.00888 0.00000 -0.16737 -0.16650 -0.57220 D19 2.67204 0.00820 0.00000 0.13081 0.13213 2.80416 D20 -0.46324 0.00310 0.00000 0.10947 0.10998 -0.35326 D21 -0.24639 0.00938 0.00000 0.12915 0.12930 -0.11709 D22 2.90152 0.00428 0.00000 0.10780 0.10715 3.00867 D23 -0.26312 -0.00510 0.00000 -0.21598 -0.21302 -0.47614 D24 -2.96833 -0.00144 0.00000 -0.17034 -0.16851 -3.13684 D25 3.10731 -0.00396 0.00000 -0.21596 -0.21422 2.89309 D26 0.40210 -0.00030 0.00000 -0.17032 -0.16971 0.23239 D27 0.63959 -0.00102 0.00000 0.20831 0.20683 0.84642 D28 -2.79457 -0.00251 0.00000 0.18836 0.18936 -2.60521 D29 -2.23246 -0.00228 0.00000 0.14152 0.14281 -2.08965 D30 0.61657 -0.00377 0.00000 0.12158 0.12534 0.74191 D31 -0.75444 0.00028 0.00000 -0.28109 -0.28035 -1.03480 D32 1.21287 0.00868 0.00000 -0.31789 -0.31776 0.89511 D33 2.08659 -0.00092 0.00000 -0.23191 -0.23203 1.85456 D34 -2.22928 0.00748 0.00000 -0.26871 -0.26945 -2.49873 D35 1.63020 0.02092 0.00000 -0.15922 -0.16309 1.46711 D36 -1.75503 0.01883 0.00000 -0.26017 -0.25783 -2.01287 D37 -2.96196 0.01356 0.00000 -0.14681 -0.14707 -3.10903 D38 -1.12787 0.02699 0.00000 -0.11352 -0.11619 -1.24406 D39 1.77009 0.02490 0.00000 -0.21447 -0.21093 1.55915 D40 0.56316 0.01963 0.00000 -0.10110 -0.10017 0.46299 Item Value Threshold Converged? Maximum Force 0.034797 0.000450 NO RMS Force 0.009031 0.000300 NO Maximum Displacement 0.669818 0.001800 NO RMS Displacement 0.183315 0.001200 NO Predicted change in Energy= 2.713675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.509159 0.458172 0.541871 2 8 0 0.902159 0.359445 1.859147 3 8 0 2.912465 0.738628 0.508350 4 6 0 -3.026265 -0.572352 -0.058528 5 6 0 -1.909636 -1.188857 -0.730200 6 6 0 -1.631121 1.300483 0.692414 7 6 0 -2.816949 0.487485 0.807378 8 1 0 -4.027926 -0.914531 -0.303067 9 1 0 -2.043227 -2.154552 -1.200976 10 1 0 -1.595894 2.291046 1.133519 11 1 0 -3.529447 0.717437 1.595229 12 6 0 -0.702448 -0.606438 -0.475693 13 6 0 -0.721887 0.848105 -0.207565 14 6 0 0.659936 -1.170822 -0.116649 15 6 0 0.643413 1.223757 -0.756292 16 1 0 0.424563 -1.724886 0.844037 17 1 0 1.132550 -1.949615 -0.683055 18 1 0 0.536516 1.471178 -1.845339 19 1 0 0.885439 0.375347 -1.603555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453758 0.000000 3 O 1.431449 2.451481 0.000000 4 C 4.689619 4.469702 6.108070 0.000000 5 C 4.002377 4.124093 5.338713 1.441555 0.000000 6 C 3.254767 2.943523 4.581892 2.453131 2.880662 7 C 4.334347 3.867089 5.742706 1.384507 2.448977 8 H 5.766935 5.532082 7.180554 1.086375 2.178268 9 H 4.741654 4.935568 5.987584 2.185156 1.082610 10 H 3.653879 3.240045 4.808965 3.415550 3.960001 11 H 5.154059 4.453868 6.532992 2.156771 3.415460 12 C 2.657072 2.993187 3.980595 2.361210 1.364291 13 C 2.385638 2.673502 3.705811 2.711100 2.415183 14 C 1.951524 2.510808 3.018362 3.734919 2.641868 15 C 1.738063 2.766678 2.642587 4.144806 3.512755 16 H 2.456297 2.367062 3.517278 3.748489 2.866014 17 H 2.727584 3.442038 3.437178 4.425226 3.136219 18 H 2.769655 3.884954 3.423684 4.479076 3.781929 19 H 2.235786 3.462779 2.949737 4.311226 3.319929 6 7 8 9 10 6 C 0.000000 7 C 1.442349 0.000000 8 H 3.412030 2.159908 0.000000 9 H 3.961316 3.407711 2.506575 0.000000 10 H 1.084910 2.202311 4.272503 5.041162 0.000000 11 H 2.181435 1.086848 2.552515 4.275036 2.535359 12 C 2.421416 2.704451 3.344178 2.172644 3.432670 13 C 1.356950 2.355725 3.747786 3.427646 2.155104 14 C 3.465671 3.961381 4.698562 3.074180 4.316969 15 C 2.697803 3.867980 5.157431 4.339211 3.118491 16 H 3.660832 3.924708 4.668746 3.233679 4.504860 17 H 4.482514 4.874361 5.276959 3.224252 5.359809 18 H 3.341853 4.387515 5.376276 4.496243 3.754058 19 H 3.529933 4.419599 5.243683 3.890957 4.161549 11 12 13 14 15 11 H 0.000000 12 C 3.746103 0.000000 13 C 3.339091 1.479178 0.000000 14 C 4.903772 1.517739 2.448217 0.000000 15 C 4.816510 2.289037 1.518638 2.478593 0.000000 16 H 4.707805 2.064647 3.006743 1.133713 3.362060 17 H 5.834206 2.283493 3.390025 1.072706 3.211683 18 H 5.379376 2.779829 2.157337 3.159710 1.121904 19 H 5.462642 2.181137 2.180776 2.156937 1.223205 16 17 18 19 16 H 0.000000 17 H 1.698163 0.000000 18 H 4.178529 3.661692 0.000000 19 H 3.257927 2.512733 1.175183 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 16 0 1.675298 -0.094159 -0.102678 2 8 0 1.198564 -0.886681 -1.224304 3 8 0 3.094200 -0.037647 0.077796 4 6 0 -3.002398 0.230076 -0.183627 5 6 0 -2.069603 1.315005 -0.007829 6 6 0 -1.264315 -1.434538 0.291746 7 6 0 -2.543720 -1.073526 -0.267865 8 1 0 -4.064712 0.457375 -0.177708 9 1 0 -2.398790 2.330202 -0.189635 10 1 0 -1.030966 -2.470714 0.512914 11 1 0 -3.127429 -1.842522 -0.767033 12 6 0 -0.767084 0.928831 0.117082 13 6 0 -0.533262 -0.387349 0.750300 14 6 0 0.520895 1.424432 -0.514601 15 6 0 0.810251 -0.117054 1.404649 16 1 0 0.302197 1.268783 -1.616077 17 1 0 0.806525 2.458411 -0.514171 18 1 0 0.631958 0.293125 2.433547 19 1 0 0.829736 1.091257 1.593951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4489065 0.7756732 0.7093901 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 347.8920097221 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997463 0.069335 0.003570 -0.015709 Ang= 8.16 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) = 0.930723112887E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010697401 -0.020148689 0.001774773 2 8 0.008428097 0.015623194 -0.002468514 3 8 0.003357291 -0.009904196 -0.009319327 4 6 0.003215647 0.008474454 -0.009552718 5 6 -0.007504490 -0.007475518 0.017519772 6 6 -0.020317651 0.007432909 -0.018484631 7 6 -0.000733305 0.000748907 0.000070031 8 1 0.000231746 -0.005810565 0.007651197 9 1 0.001017103 0.000270836 -0.000233460 10 1 0.000941458 -0.001121817 0.003490796 11 1 -0.003056293 0.003825819 -0.004212001 12 6 0.008463235 -0.002062896 0.000761006 13 6 0.029203425 -0.022362646 -0.001235867 14 6 -0.008628143 0.011187644 0.023911574 15 6 -0.027676835 -0.038122930 0.002408984 16 1 0.004514064 -0.000837926 -0.005280991 17 1 0.003927345 0.007417651 -0.009108773 18 1 0.013217439 0.047432678 0.007185783 19 1 0.002097268 0.005433095 -0.004877633 ------------------------------------------------------------------- Cartesian Forces: Max 0.047432678 RMS 0.013083862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036779975 RMS 0.010537975 Search for a saddle point. Step number 71 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00804 0.01072 0.01603 0.02164 Eigenvalues --- 0.02483 0.02760 0.02994 0.03129 0.03360 Eigenvalues --- 0.04477 0.05691 0.05868 0.08611 0.08898 Eigenvalues --- 0.09737 0.10530 0.10845 0.10916 0.11180 Eigenvalues --- 0.12930 0.14409 0.14994 0.15870 0.16179 Eigenvalues --- 0.16472 0.19118 0.22768 0.23655 0.25073 Eigenvalues --- 0.25619 0.25830 0.26232 0.26436 0.26803 Eigenvalues --- 0.27587 0.28121 0.28783 0.34148 0.38070 Eigenvalues --- 0.39896 0.46347 0.47975 0.51131 0.51778 Eigenvalues --- 0.52059 0.54091 0.66999 0.69775 1.18575 Eigenvalues --- 6.68382 Eigenvectors required to have negative eigenvalues: D26 D20 D18 D24 D19 1 0.38516 -0.35347 -0.26325 0.24952 -0.24578 D25 D22 D17 D9 D16 1 0.23415 -0.22196 -0.19834 0.18743 -0.18110 RFO step: Lambda0=7.668023479D-03 Lambda=-5.31011414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.15491288 RMS(Int)= 0.02642649 Iteration 2 RMS(Cart)= 0.02424907 RMS(Int)= 0.00446587 Iteration 3 RMS(Cart)= 0.00157642 RMS(Int)= 0.00440350 Iteration 4 RMS(Cart)= 0.00003881 RMS(Int)= 0.00440347 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00440347 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00440347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74720 -0.00682 0.00000 -0.01037 -0.01037 2.73683 R2 2.70505 0.00157 0.00000 0.00628 0.00628 2.71133 R3 3.28446 -0.00058 0.00000 0.04088 0.04088 3.32534 R4 2.72414 0.00008 0.00000 -0.02802 -0.02822 2.69593 R5 2.61634 0.00063 0.00000 0.00610 0.00621 2.62255 R6 2.05295 -0.00011 0.00000 0.00059 0.00059 2.05355 R7 2.04584 -0.00027 0.00000 0.00024 0.00024 2.04608 R8 2.57814 0.00335 0.00000 0.00918 0.00887 2.58700 R9 2.72564 -0.00059 0.00000 -0.02058 -0.02051 2.70513 R10 2.05018 0.00043 0.00000 0.00571 0.00571 2.05589 R11 2.56426 0.00469 0.00000 0.02512 0.02520 2.58947 R12 2.05385 -0.00024 0.00000 0.00118 0.00118 2.05503 R13 2.79524 -0.01765 0.00000 -0.00157 -0.00132 2.79392 R14 2.86811 -0.00452 0.00000 0.00726 0.00726 2.87538 R15 2.86981 -0.00814 0.00000 -0.03151 -0.03151 2.83829 R16 2.14241 -0.00500 0.00000 -0.01537 -0.01537 2.12704 R17 2.02712 0.00115 0.00000 0.02014 0.02014 2.04726 R18 2.12009 0.00223 0.00000 -0.00896 -0.00896 2.11113 R19 2.31152 0.00003 0.00000 -0.00817 -0.00817 2.30335 A1 2.03069 0.00225 0.00000 0.03565 0.03549 2.06618 A2 2.09291 -0.00182 0.00000 -0.03519 -0.03531 2.05761 A3 1.96549 -0.00266 0.00000 -0.01182 -0.01194 1.95355 A4 2.09633 -0.00043 0.00000 -0.00797 -0.00778 2.08855 A5 2.06532 0.00082 0.00000 0.01014 0.00959 2.07491 A6 2.11916 -0.00006 0.00000 0.00070 0.00018 2.11933 A7 2.08118 0.00370 0.00000 0.00801 0.00646 2.08764 A8 1.99974 -0.00441 0.00000 0.00722 0.00577 2.00551 A9 2.17865 0.00150 0.00000 0.00567 0.00406 2.18272 A10 2.10474 0.00098 0.00000 -0.03047 -0.03235 2.07239 A11 1.99966 -0.00080 0.00000 0.04140 0.04000 2.03966 A12 2.15591 0.00012 0.00000 -0.03188 -0.03294 2.12296 A13 2.10125 0.00218 0.00000 -0.00058 -0.00213 2.09912 A14 2.11323 -0.00124 0.00000 -0.00427 -0.00575 2.10748 A15 2.06859 -0.00102 0.00000 0.00339 0.00159 2.07018 A16 2.02860 0.01056 0.00000 0.02221 0.02248 2.05108 A17 2.31809 0.02251 0.00000 -0.03016 -0.03038 2.28771 A18 1.91196 -0.03338 0.00000 0.00220 0.00174 1.91370 A19 2.04525 -0.00151 0.00000 -0.03170 -0.03335 2.01190 A20 2.43347 0.02019 0.00000 -0.03958 -0.04015 2.39332 A21 1.73750 -0.02012 0.00000 0.04098 0.03911 1.77661 A22 1.76790 0.00962 0.00000 0.04216 0.04266 1.81057 A23 2.14188 -0.00444 0.00000 -0.05821 -0.05786 2.08402 A24 1.75594 0.00113 0.00000 0.01247 0.01336 1.76930 A25 1.63983 -0.01447 0.00000 0.00523 0.00862 1.64845 A26 2.62525 -0.00327 0.00000 -0.13972 -0.15284 2.47241 A27 1.68431 -0.01177 0.00000 0.01285 0.02439 1.70870 A28 1.89614 0.01409 0.00000 0.18818 0.19684 2.09299 A29 1.83029 -0.00489 0.00000 0.01855 0.01561 1.84590 A30 1.04656 0.00937 0.00000 -0.03646 -0.01964 1.02692 D1 -0.51160 -0.01823 0.00000 -0.03847 -0.04517 -0.55677 D2 -2.96245 -0.01226 0.00000 -0.30868 -0.29611 3.02462 D3 -2.35242 -0.01008 0.00000 -0.05929 -0.06507 -2.41749 D4 -3.00042 -0.01580 0.00000 -0.03596 -0.04272 -3.04314 D5 0.83191 -0.00984 0.00000 -0.30617 -0.29366 0.53825 D6 1.44194 -0.00765 0.00000 -0.05678 -0.06262 1.37932 D7 2.87617 -0.00247 0.00000 0.16691 0.16746 3.04363 D8 -0.04486 -0.00628 0.00000 0.07015 0.07010 0.02524 D9 -0.33837 0.00262 0.00000 0.21097 0.21088 -0.12749 D10 3.02378 -0.00119 0.00000 0.11421 0.11352 3.13730 D11 0.40186 -0.00487 0.00000 -0.01758 -0.01851 0.38336 D12 -2.72349 0.00005 0.00000 0.08986 0.08825 -2.63524 D13 -2.66449 -0.01016 0.00000 -0.06341 -0.06345 -2.72794 D14 0.49335 -0.00524 0.00000 0.04403 0.04330 0.53665 D15 -0.54161 0.00788 0.00000 -0.05212 -0.05139 -0.59300 D16 2.33469 0.00110 0.00000 -0.08090 -0.08040 2.25429 D17 2.83468 0.00357 0.00000 -0.15544 -0.15520 2.67948 D18 -0.57220 -0.00321 0.00000 -0.18422 -0.18421 -0.75641 D19 2.80416 0.00868 0.00000 -0.17483 -0.17589 2.62828 D20 -0.35326 0.00388 0.00000 -0.27963 -0.28045 -0.63371 D21 -0.11709 0.00726 0.00000 -0.07186 -0.07348 -0.19057 D22 3.00867 0.00246 0.00000 -0.17665 -0.17804 2.83063 D23 -0.47614 -0.00132 0.00000 0.11404 0.11433 -0.36180 D24 -3.13684 0.01047 0.00000 0.20684 0.20563 -2.93121 D25 2.89309 -0.00291 0.00000 0.21983 0.21945 3.11254 D26 0.23239 0.00888 0.00000 0.31262 0.31075 0.54314 D27 0.84642 -0.00498 0.00000 -0.06213 -0.06151 0.78490 D28 -2.60521 -0.00358 0.00000 -0.13612 -0.13733 -2.74254 D29 -2.08965 -0.00660 0.00000 -0.03405 -0.03272 -2.12237 D30 0.74191 -0.00520 0.00000 -0.10805 -0.10854 0.63337 D31 -1.03480 0.00414 0.00000 0.20657 0.20680 -0.82799 D32 0.89511 0.01089 0.00000 0.22807 0.22759 1.12270 D33 1.85456 0.00211 0.00000 0.18189 0.18237 2.03693 D34 -2.49873 0.00885 0.00000 0.20339 0.20316 -2.29556 D35 1.46711 0.02760 0.00000 0.04350 0.03108 1.49819 D36 -2.01287 0.02136 0.00000 0.04959 0.05980 -1.95306 D37 -3.10903 0.01083 0.00000 0.06028 0.06082 -3.04821 D38 -1.24406 0.03678 0.00000 0.13580 0.12449 -1.11957 D39 1.55915 0.03054 0.00000 0.14189 0.15321 1.71236 D40 0.46299 0.02001 0.00000 0.15258 0.15423 0.61722 Item Value Threshold Converged? Maximum Force 0.036780 0.000450 NO RMS Force 0.010538 0.000300 NO Maximum Displacement 0.637233 0.001800 NO RMS Displacement 0.157048 0.001200 NO Predicted change in Energy=-2.960672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.440516 0.361828 0.577551 2 8 0 0.738012 0.261088 1.840018 3 8 0 2.858779 0.577542 0.601528 4 6 0 -3.014783 -0.627666 0.054974 5 6 0 -1.929509 -1.210922 -0.664228 6 6 0 -1.675532 1.353640 0.563742 7 6 0 -2.797189 0.504320 0.827780 8 1 0 -4.003753 -1.068132 -0.038947 9 1 0 -2.078008 -2.144149 -1.192767 10 1 0 -1.755635 2.413401 0.796310 11 1 0 -3.402799 0.700469 1.709460 12 6 0 -0.722485 -0.588628 -0.491148 13 6 0 -0.730409 0.878341 -0.307188 14 6 0 0.644022 -1.143729 -0.117333 15 6 0 0.662948 1.248088 -0.728766 16 1 0 0.429439 -1.812220 0.762444 17 1 0 1.141616 -1.830669 -0.791268 18 1 0 0.849949 1.628277 -1.762468 19 1 0 0.946222 0.488149 -1.638668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448269 0.000000 3 O 1.434774 2.476218 0.000000 4 C 4.593677 4.249675 6.020795 0.000000 5 C 3.920794 3.943822 5.265781 1.426625 0.000000 6 C 3.270113 2.940705 4.600406 2.444997 2.854714 7 C 4.247477 3.685299 5.660965 1.387792 2.433312 8 H 5.662589 5.270832 7.086099 1.086689 2.171140 9 H 4.668400 4.786744 5.915992 2.175805 1.082736 10 H 3.804233 3.455438 4.970024 3.373888 3.911409 11 H 4.985338 4.166103 6.360030 2.156808 3.385025 12 C 2.593079 2.879133 3.921651 2.356778 1.368982 13 C 2.400514 2.673529 3.714636 2.759996 2.435228 14 C 1.839556 2.411134 2.895632 3.699035 2.631857 15 C 1.759696 2.752900 2.653486 4.202191 3.573756 16 H 2.404776 2.356903 3.411532 3.710302 2.821629 17 H 2.601932 3.385559 3.269252 4.408967 3.135607 18 H 2.725501 3.854821 3.275351 4.829962 4.122205 19 H 2.274183 3.492301 2.946921 4.450059 3.479397 6 7 8 9 10 6 C 0.000000 7 C 1.431494 0.000000 8 H 3.413038 2.163243 0.000000 9 H 3.934697 3.407964 2.489499 0.000000 10 H 1.087933 2.174952 4.227619 4.983133 0.000000 11 H 2.173190 1.087473 2.558520 4.274324 2.545806 12 C 2.406968 2.690446 3.346808 2.179301 3.425949 13 C 1.370287 2.387388 3.817785 3.425743 2.150629 14 C 3.475779 3.930805 4.649050 3.093032 4.387057 15 C 2.673987 3.866338 5.255361 4.385819 3.087613 16 H 3.806975 3.972625 4.566079 3.196923 4.757265 17 H 4.462309 4.856714 5.255689 3.259670 5.378345 18 H 3.444522 4.612405 5.813740 4.809230 3.735349 19 H 3.531752 4.482939 5.429859 4.034078 4.115305 11 12 13 14 15 11 H 0.000000 12 C 3.699801 0.000000 13 C 3.352637 1.478480 0.000000 14 C 4.807805 1.521583 2.452319 0.000000 15 C 4.772330 2.312880 1.501961 2.468804 0.000000 16 H 4.679368 2.096568 3.119051 1.125582 3.412289 17 H 5.771655 2.260002 3.328294 1.083363 3.116372 18 H 5.567852 3.000580 2.275473 3.229999 1.117163 19 H 5.492633 2.293651 2.176276 2.251402 1.218881 16 17 18 19 16 H 0.000000 17 H 1.709257 0.000000 18 H 4.288244 3.604526 0.000000 19 H 3.365130 2.476526 1.150864 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 16 0 1.630762 -0.089605 -0.161785 2 8 0 1.040037 -0.753746 -1.305220 3 8 0 3.061270 -0.055995 -0.056455 4 6 0 -2.945559 0.294855 -0.268303 5 6 0 -2.018188 1.327270 0.062393 6 6 0 -1.313651 -1.426723 0.324197 7 6 0 -2.509283 -1.020056 -0.349792 8 1 0 -3.988738 0.556434 -0.424016 9 1 0 -2.337407 2.361560 0.036669 10 1 0 -1.230378 -2.456065 0.666424 11 1 0 -2.999867 -1.728551 -1.013087 12 6 0 -0.728367 0.906679 0.245633 13 6 0 -0.524163 -0.432035 0.838968 14 6 0 0.580664 1.409643 -0.344860 15 6 0 0.861338 -0.308565 1.405562 16 1 0 0.360778 1.498812 -1.445148 17 1 0 0.918449 2.412442 -0.112540 18 1 0 1.001520 -0.079977 2.490066 19 1 0 0.956241 0.840542 1.800805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4227139 0.7918774 0.7341870 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 349.1033532878 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 -0.042390 -0.007459 0.009016 Ang= -5.04 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) = 0.693708289674E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0020 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 16 -0.008362078 -0.003139723 0.003462213 2 8 0.010597434 0.019792883 0.012201666 3 8 0.003004644 -0.008052351 -0.007843115 4 6 -0.000328931 0.008974630 -0.006385788 5 6 -0.005877037 -0.006755582 0.008584292 6 6 -0.017011022 0.011954537 -0.029123618 7 6 0.000505546 -0.003399213 0.003656889 8 1 0.001143621 -0.003405489 0.005941924 9 1 0.002921511 -0.002230643 0.003374806 10 1 0.005374405 -0.001288240 0.009420959 11 1 -0.006369222 0.005925100 -0.005828071 12 6 0.013303151 0.004595124 0.000872916 13 6 0.017908247 -0.022314086 0.008464344 14 6 -0.008935581 -0.012544300 -0.002589983 15 6 -0.014724475 -0.038094353 -0.010300564 16 1 0.001571257 -0.001857096 -0.002705082 17 1 0.002372402 0.005441025 -0.005322424 18 1 0.005390727 0.048672557 0.014944851 19 1 -0.002484597 -0.002274783 -0.000826215 ------------------------------------------------------------------- Cartesian Forces: Max 0.048672557 RMS 0.012269256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029234294 RMS 0.007147938 Search for a saddle point. Step number 72 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00697 0.01164 0.01606 0.02226 Eigenvalues --- 0.02526 0.02783 0.02999 0.03335 0.03825 Eigenvalues --- 0.04999 0.05912 0.05986 0.08623 0.08878 Eigenvalues --- 0.09812 0.10457 0.10860 0.10952 0.11215 Eigenvalues --- 0.12928 0.14411 0.15121 0.15818 0.16106 Eigenvalues --- 0.16487 0.19314 0.22884 0.23989 0.25156 Eigenvalues --- 0.25686 0.25860 0.26247 0.26442 0.26801 Eigenvalues --- 0.27619 0.28120 0.29196 0.33704 0.37972 Eigenvalues --- 0.39964 0.46375 0.48023 0.51249 0.51873 Eigenvalues --- 0.52187 0.54002 0.67921 0.70952 1.20174 Eigenvalues --- 6.69483 Eigenvectors required to have negative eigenvalues: D2 D5 D36 D39 D35 1 -0.48410 -0.44741 0.31919 0.20774 0.20286 D37 D1 A28 D27 D4 1 0.19710 -0.19284 0.15834 -0.15626 -0.15615 RFO step: Lambda0=5.190520760D-02 Lambda=-1.40584576D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.09365643 RMS(Int)= 0.01375811 Iteration 2 RMS(Cart)= 0.01119763 RMS(Int)= 0.00511309 Iteration 3 RMS(Cart)= 0.00042372 RMS(Int)= 0.00510303 Iteration 4 RMS(Cart)= 0.00001590 RMS(Int)= 0.00510303 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00510303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73683 0.00412 0.00000 0.00060 0.00060 2.73743 R2 2.71133 0.00163 0.00000 -0.00115 -0.00115 2.71018 R3 3.32534 0.00379 0.00000 -0.01854 -0.01854 3.30680 R4 2.69593 0.00272 0.00000 0.01498 0.01562 2.71155 R5 2.62255 -0.00267 0.00000 -0.00255 -0.00270 2.61985 R6 2.05355 -0.00017 0.00000 -0.00152 -0.00152 2.05203 R7 2.04608 -0.00013 0.00000 -0.00151 -0.00151 2.04456 R8 2.58700 0.00601 0.00000 -0.00710 -0.00640 2.58060 R9 2.70513 -0.00043 0.00000 0.01267 0.01234 2.71748 R10 2.05589 0.00036 0.00000 -0.00115 -0.00115 2.05475 R11 2.58947 0.00195 0.00000 -0.00336 -0.00367 2.58580 R12 2.05503 -0.00011 0.00000 -0.00082 -0.00082 2.05421 R13 2.79392 0.00883 0.00000 0.01065 0.01012 2.80404 R14 2.87538 -0.00382 0.00000 -0.00352 -0.00352 2.87185 R15 2.83829 -0.00521 0.00000 0.01818 0.01818 2.85647 R16 2.12704 -0.00131 0.00000 0.00129 0.00129 2.12833 R17 2.04726 0.00095 0.00000 -0.00332 -0.00332 2.04394 R18 2.11113 0.00364 0.00000 0.02105 0.02105 2.13219 R19 2.30335 0.00146 0.00000 0.00439 0.00439 2.30774 A1 2.06618 -0.00330 0.00000 -0.02991 -0.02999 2.03620 A2 2.05761 0.00319 0.00000 0.03737 0.03731 2.09492 A3 1.95355 -0.00567 0.00000 0.00188 0.00182 1.95537 A4 2.08855 0.00252 0.00000 -0.00536 -0.00614 2.08241 A5 2.07491 -0.00045 0.00000 -0.00130 -0.00107 2.07385 A6 2.11933 -0.00206 0.00000 0.00593 0.00612 2.12545 A7 2.08764 0.00130 0.00000 0.00742 0.00700 2.09464 A8 2.00551 0.00325 0.00000 -0.01830 -0.01859 1.98692 A9 2.18272 -0.00426 0.00000 0.00416 0.00339 2.18611 A10 2.07239 -0.00131 0.00000 -0.00643 -0.00506 2.06734 A11 2.03966 0.00352 0.00000 -0.01164 -0.01372 2.02595 A12 2.12296 -0.00122 0.00000 0.01315 0.01382 2.13678 A13 2.09912 -0.00126 0.00000 0.00361 0.00188 2.10101 A14 2.10748 0.00086 0.00000 0.00407 0.00482 2.11230 A15 2.07018 0.00056 0.00000 -0.00589 -0.00509 2.06510 A16 2.05108 -0.00461 0.00000 0.00220 -0.00059 2.05049 A17 2.28771 -0.01119 0.00000 0.03736 0.03729 2.32500 A18 1.91370 0.01600 0.00000 -0.01872 -0.01955 1.89415 A19 2.01190 0.00177 0.00000 -0.03403 -0.03594 1.97596 A20 2.39332 -0.00693 0.00000 0.03413 0.03347 2.42678 A21 1.77661 0.00723 0.00000 -0.02179 -0.01982 1.75679 A22 1.81057 0.00446 0.00000 0.00158 0.00161 1.81218 A23 2.08402 -0.00337 0.00000 0.01663 0.01665 2.10067 A24 1.76930 0.00116 0.00000 -0.02547 -0.02542 1.74389 A25 1.64845 0.01393 0.00000 -0.02067 -0.01407 1.63437 A26 2.47241 0.00077 0.00000 0.16804 0.14589 2.61829 A27 1.70870 -0.00016 0.00000 -0.00616 0.00843 1.71713 A28 2.09299 -0.01114 0.00000 -0.19696 -0.18442 1.90857 A29 1.84590 -0.01245 0.00000 0.05926 0.05651 1.90241 A30 1.02692 0.01100 0.00000 -0.06340 -0.03878 0.98814 D1 -0.55677 -0.02001 0.00000 0.07122 0.06667 -0.49011 D2 3.02462 -0.02923 0.00000 0.30207 0.31125 -2.94731 D3 -2.41749 -0.00967 0.00000 0.01518 0.01059 -2.40690 D4 -3.04314 -0.01061 0.00000 0.07084 0.06626 -2.97688 D5 0.53825 -0.01983 0.00000 0.30169 0.31085 0.84910 D6 1.37932 -0.00027 0.00000 0.01480 0.01019 1.38951 D7 3.04363 0.00205 0.00000 -0.12146 -0.12051 2.92312 D8 0.02524 -0.00008 0.00000 -0.06537 -0.06505 -0.03981 D9 -0.12749 0.00276 0.00000 -0.14901 -0.14840 -0.27589 D10 3.13730 0.00063 0.00000 -0.09292 -0.09294 3.04436 D11 0.38336 -0.00286 0.00000 0.04078 0.04038 0.42374 D12 -2.63524 -0.00443 0.00000 0.02409 0.02411 -2.61114 D13 -2.72794 -0.00362 0.00000 0.06918 0.06926 -2.65867 D14 0.53665 -0.00519 0.00000 0.05249 0.05299 0.58964 D15 -0.59300 0.00695 0.00000 -0.01388 -0.01286 -0.60586 D16 2.25429 0.01059 0.00000 0.08013 0.08201 2.33630 D17 2.67948 0.00419 0.00000 0.04558 0.04583 2.72531 D18 -0.75641 0.00783 0.00000 0.13958 0.14070 -0.61571 D19 2.62828 0.00443 0.00000 0.05495 0.05597 2.68425 D20 -0.63371 0.00599 0.00000 0.07196 0.07249 -0.56122 D21 -0.19057 0.00146 0.00000 0.06841 0.06883 -0.12173 D22 2.83063 0.00303 0.00000 0.08543 0.08535 2.91598 D23 -0.36180 0.00247 0.00000 -0.13320 -0.13161 -0.49341 D24 -2.93121 -0.00594 0.00000 -0.06340 -0.06219 -2.99339 D25 3.11254 -0.00061 0.00000 -0.11527 -0.11417 2.99837 D26 0.54314 -0.00902 0.00000 -0.04546 -0.04475 0.49838 D27 0.78490 -0.00935 0.00000 0.12030 0.11899 0.90389 D28 -2.74254 -0.00769 0.00000 0.09306 0.09422 -2.64832 D29 -2.12237 -0.00853 0.00000 0.03690 0.03754 -2.08483 D30 0.63337 -0.00687 0.00000 0.00965 0.01277 0.64615 D31 -0.82799 0.00289 0.00000 -0.08372 -0.08367 -0.91167 D32 1.12270 0.00584 0.00000 -0.10626 -0.10625 1.01645 D33 2.03693 0.00400 0.00000 0.00657 0.00656 2.04349 D34 -2.29556 0.00694 0.00000 -0.01597 -0.01602 -2.31158 D35 1.49819 0.00540 0.00000 -0.12030 -0.13324 1.36494 D36 -1.95306 0.01403 0.00000 -0.17303 -0.16504 -2.11810 D37 -3.04821 0.00783 0.00000 -0.12546 -0.12186 3.11312 D38 -1.11957 -0.00176 0.00000 -0.05104 -0.06307 -1.18264 D39 1.71236 0.00688 0.00000 -0.10376 -0.09487 1.61749 D40 0.61722 0.00067 0.00000 -0.05620 -0.05169 0.56553 Item Value Threshold Converged? Maximum Force 0.029234 0.000450 NO RMS Force 0.007148 0.000300 NO Maximum Displacement 0.414005 0.001800 NO RMS Displacement 0.098205 0.001200 NO Predicted change in Energy= 2.536683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.449354 0.416778 0.580633 2 8 0 0.768717 0.314710 1.855277 3 8 0 2.857053 0.687812 0.622567 4 6 0 -3.032518 -0.583755 -0.011874 5 6 0 -1.930461 -1.200631 -0.692941 6 6 0 -1.626796 1.312211 0.648126 7 6 0 -2.794166 0.492230 0.829228 8 1 0 -4.038186 -0.940542 -0.213077 9 1 0 -2.064487 -2.154103 -1.186412 10 1 0 -1.660654 2.344131 0.989114 11 1 0 -3.425020 0.677140 1.694958 12 6 0 -0.728341 -0.597094 -0.457365 13 6 0 -0.724318 0.876522 -0.283583 14 6 0 0.651934 -1.128320 -0.107818 15 6 0 0.667713 1.211355 -0.768360 16 1 0 0.466875 -1.794204 0.781461 17 1 0 1.150596 -1.828519 -0.764274 18 1 0 0.630867 1.459970 -1.868317 19 1 0 0.983237 0.423339 -1.646319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448586 0.000000 3 O 1.434168 2.453554 0.000000 4 C 4.630259 4.329305 6.058585 0.000000 5 C 3.957417 4.009394 5.311975 1.434893 0.000000 6 C 3.204537 2.861941 4.527188 2.450783 2.864445 7 C 4.251464 3.711930 5.658378 1.386364 2.434904 8 H 5.708361 5.381456 7.134015 1.085886 2.177250 9 H 4.698825 4.834662 5.964096 2.186920 1.081936 10 H 3.681535 3.281864 4.825705 3.384746 3.932867 11 H 5.006897 4.212420 6.372957 2.158051 3.385526 12 C 2.616817 2.901875 3.958824 2.346885 1.365594 13 C 2.383922 2.668241 3.699046 2.744817 2.436580 14 C 1.870072 2.439204 2.948618 3.725714 2.648842 15 C 1.749885 2.774463 2.646127 4.181674 3.545965 16 H 2.427764 2.385730 3.449435 3.786862 2.876354 17 H 2.634272 3.406070 3.341743 4.428768 3.145194 18 H 2.784875 3.898176 3.428795 4.587328 3.875656 19 H 2.275219 3.509842 2.954484 4.451060 3.469271 6 7 8 9 10 6 C 0.000000 7 C 1.438026 0.000000 8 H 3.410479 2.164907 0.000000 9 H 3.946193 3.405629 2.513086 0.000000 10 H 1.087326 2.177143 4.229303 5.012994 0.000000 11 H 2.175495 1.087040 2.575551 4.262543 2.527857 12 C 2.382179 2.666379 3.336571 2.177401 3.407684 13 C 1.368347 2.381239 3.780002 3.434508 2.156469 14 C 3.423486 3.921714 4.695058 3.097505 4.313843 15 C 2.698403 3.879953 5.204276 4.354996 3.129408 16 H 3.748474 3.983020 4.691847 3.226429 4.657824 17 H 4.424135 4.846263 5.292994 3.258982 5.328087 18 H 3.383986 4.465884 5.504755 4.559765 3.767987 19 H 3.587038 4.516840 5.397133 4.017878 4.198227 11 12 13 14 15 11 H 0.000000 12 C 3.678075 0.000000 13 C 3.353828 1.483833 0.000000 14 C 4.809494 1.519718 2.438105 0.000000 15 C 4.806639 2.305682 1.511579 2.431182 0.000000 16 H 4.699879 2.096737 3.112241 1.126262 3.387576 17 H 5.767357 2.267379 3.326201 1.081608 3.077990 18 H 5.455270 2.840729 2.165253 3.130343 1.128305 19 H 5.537262 2.320430 2.231181 2.210066 1.221202 16 17 18 19 16 H 0.000000 17 H 1.690547 0.000000 18 H 4.199746 3.507590 0.000000 19 H 3.328400 2.424227 1.117162 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 16 0 1.639957 -0.096275 -0.131373 2 8 0 1.088008 -0.876577 -1.219895 3 8 0 3.068993 -0.079775 -0.011287 4 6 0 -2.978145 0.226184 -0.223306 5 6 0 -2.057526 1.311303 -0.039203 6 6 0 -1.243946 -1.407155 0.352104 7 6 0 -2.495507 -1.072543 -0.272035 8 1 0 -4.041248 0.443199 -0.266490 9 1 0 -2.383119 2.330471 -0.200054 10 1 0 -1.087565 -2.431017 0.683057 11 1 0 -2.998147 -1.835323 -0.861251 12 6 0 -0.760805 0.913989 0.120494 13 6 0 -0.518559 -0.357381 0.846232 14 6 0 0.553367 1.385310 -0.479798 15 6 0 0.849825 -0.089681 1.429956 16 1 0 0.364379 1.366444 -1.589930 17 1 0 0.870786 2.412596 -0.362303 18 1 0 0.736351 0.342432 2.466041 19 1 0 0.951006 1.102254 1.675696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4476890 0.7902954 0.7288637 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 349.0768424940 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998893 0.046522 0.002711 -0.006445 Ang= 5.39 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) = 0.942117492532E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005962797 -0.007201190 -0.001750099 2 8 0.007881267 0.018781055 0.007938834 3 8 0.003389496 -0.010008898 -0.008936684 4 6 0.001759569 0.008005099 -0.008110874 5 6 -0.005671507 -0.005513836 0.014101686 6 6 -0.020277014 0.015482163 -0.030003915 7 6 0.001054920 -0.002564469 0.003709768 8 1 0.000455693 -0.005204971 0.007610064 9 1 0.001451136 -0.000702709 0.001951689 10 1 0.004635496 -0.001770170 0.007408650 11 1 -0.005846741 0.005997112 -0.005791137 12 6 0.017331468 0.003974997 -0.008012463 13 6 0.021059221 -0.031621695 0.012209645 14 6 -0.007324530 -0.012559125 0.008488080 15 6 -0.027735501 -0.028917783 0.002222989 16 1 0.001192341 -0.000391323 -0.002580229 17 1 0.002293038 0.006689849 -0.006649208 18 1 0.010640594 0.051543591 0.005850558 19 1 -0.000326149 -0.004017695 0.000342646 ------------------------------------------------------------------- Cartesian Forces: Max 0.051543591 RMS 0.013106434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022629129 RMS 0.006814373 Search for a saddle point. Step number 73 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00011 0.00711 0.01064 0.01590 0.02263 Eigenvalues --- 0.02509 0.02767 0.02988 0.03127 0.03369 Eigenvalues --- 0.04535 0.05814 0.05868 0.08620 0.08850 Eigenvalues --- 0.09737 0.10371 0.10835 0.10904 0.11215 Eigenvalues --- 0.12880 0.14466 0.14928 0.15819 0.16148 Eigenvalues --- 0.16470 0.19260 0.22750 0.23924 0.25089 Eigenvalues --- 0.25616 0.25837 0.26237 0.26435 0.26795 Eigenvalues --- 0.27582 0.28115 0.28793 0.33863 0.37543 Eigenvalues --- 0.39843 0.45990 0.47963 0.50972 0.51687 Eigenvalues --- 0.52047 0.53968 0.67096 0.69923 1.19504 Eigenvalues --- 6.54653 Eigenvectors required to have negative eigenvalues: D2 D5 A28 A26 D32 1 -0.52267 -0.48512 0.27336 -0.24465 0.17337 D36 D37 D35 D27 D23 1 0.16147 0.15352 0.15083 -0.13578 0.13543 RFO step: Lambda0=3.460289169D-02 Lambda=-3.71823868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.07233383 RMS(Int)= 0.01215650 Iteration 2 RMS(Cart)= 0.01722086 RMS(Int)= 0.00448209 Iteration 3 RMS(Cart)= 0.00037990 RMS(Int)= 0.00447359 Iteration 4 RMS(Cart)= 0.00000789 RMS(Int)= 0.00447359 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00447359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73743 0.00196 0.00000 -0.00419 -0.00419 2.73324 R2 2.71018 0.00117 0.00000 0.00003 0.00003 2.71021 R3 3.30680 -0.00046 0.00000 -0.01173 -0.01173 3.29508 R4 2.71155 0.00121 0.00000 0.01011 0.01028 2.72183 R5 2.61985 -0.00167 0.00000 -0.00113 -0.00125 2.61860 R6 2.05203 -0.00012 0.00000 -0.00033 -0.00033 2.05169 R7 2.04456 -0.00045 0.00000 -0.00159 -0.00159 2.04297 R8 2.58060 0.00406 0.00000 -0.00254 -0.00226 2.57833 R9 2.71748 -0.00097 0.00000 0.00484 0.00458 2.72205 R10 2.05475 0.00050 0.00000 -0.00006 -0.00006 2.05469 R11 2.58580 0.00098 0.00000 -0.00485 -0.00498 2.58082 R12 2.05421 -0.00020 0.00000 -0.00042 -0.00042 2.05379 R13 2.80404 0.00495 0.00000 -0.00292 -0.00286 2.80118 R14 2.87185 -0.00147 0.00000 -0.00219 -0.00219 2.86966 R15 2.85647 -0.00850 0.00000 0.01461 0.01461 2.87108 R16 2.12833 -0.00200 0.00000 -0.00481 -0.00481 2.12352 R17 2.04394 0.00076 0.00000 0.00356 0.00356 2.04750 R18 2.13219 0.00531 0.00000 0.01670 0.01670 2.14888 R19 2.30774 0.00226 0.00000 -0.00055 -0.00055 2.30718 A1 2.03620 -0.00018 0.00000 0.00026 0.00024 2.03644 A2 2.09492 0.00028 0.00000 0.00307 0.00306 2.09797 A3 1.95537 -0.00386 0.00000 0.00180 0.00179 1.95716 A4 2.08241 0.00225 0.00000 0.00243 0.00218 2.08459 A5 2.07385 -0.00020 0.00000 -0.00233 -0.00223 2.07162 A6 2.12545 -0.00194 0.00000 0.00033 0.00043 2.12588 A7 2.09464 0.00084 0.00000 -0.00282 -0.00306 2.09158 A8 1.98692 0.00237 0.00000 -0.00437 -0.00446 1.98246 A9 2.18611 -0.00281 0.00000 0.00051 0.00016 2.18627 A10 2.06734 0.00004 0.00000 0.00824 0.00859 2.07592 A11 2.02595 0.00241 0.00000 -0.01303 -0.01400 2.01194 A12 2.13678 -0.00145 0.00000 0.01276 0.01315 2.14993 A13 2.10101 -0.00069 0.00000 0.00600 0.00496 2.10596 A14 2.11230 0.00015 0.00000 -0.00055 -0.00033 2.11197 A15 2.06510 0.00057 0.00000 -0.00198 -0.00179 2.06330 A16 2.05049 -0.00218 0.00000 0.00091 0.00023 2.05072 A17 2.32500 -0.00758 0.00000 0.02300 0.02254 2.34754 A18 1.89415 0.00930 0.00000 -0.01423 -0.01486 1.87929 A19 1.97596 0.00235 0.00000 -0.00488 -0.00580 1.97016 A20 2.42678 0.00157 0.00000 0.01025 0.01039 2.43718 A21 1.75679 -0.00234 0.00000 0.00808 0.00844 1.76523 A22 1.81218 0.00398 0.00000 0.01318 0.01318 1.82536 A23 2.10067 -0.00410 0.00000 -0.00554 -0.00554 2.09514 A24 1.74389 0.00272 0.00000 -0.01710 -0.01709 1.72680 A25 1.63437 0.00020 0.00000 -0.03059 -0.01700 1.61737 A26 2.61829 0.00362 0.00000 0.19363 0.17432 2.79262 A27 1.71713 -0.00688 0.00000 -0.01195 -0.00213 1.71500 A28 1.90857 -0.00347 0.00000 -0.19418 -0.17624 1.73233 A29 1.90241 -0.01360 0.00000 0.02445 0.02063 1.92304 A30 0.98814 0.01334 0.00000 0.08735 0.10422 1.09235 D1 -0.49011 -0.02263 0.00000 -0.05281 -0.05545 -0.54555 D2 -2.94731 -0.02088 0.00000 0.18370 0.18877 -2.75853 D3 -2.40690 -0.00799 0.00000 -0.07076 -0.07319 -2.48009 D4 -2.97688 -0.01699 0.00000 -0.06029 -0.06293 -3.03982 D5 0.84910 -0.01523 0.00000 0.17622 0.18129 1.03039 D6 1.38951 -0.00235 0.00000 -0.07825 -0.08068 1.30884 D7 2.92312 0.00119 0.00000 -0.06617 -0.06581 2.85731 D8 -0.03981 -0.00079 0.00000 -0.02821 -0.02812 -0.06793 D9 -0.27589 0.00325 0.00000 -0.05798 -0.05789 -0.33378 D10 3.04436 0.00127 0.00000 -0.02002 -0.02020 3.02416 D11 0.42374 -0.00351 0.00000 -0.02625 -0.02658 0.39716 D12 -2.61114 -0.00381 0.00000 -0.06472 -0.06503 -2.67616 D13 -2.65867 -0.00570 0.00000 -0.03461 -0.03466 -2.69334 D14 0.58964 -0.00600 0.00000 -0.07308 -0.07311 0.51653 D15 -0.60586 0.00763 0.00000 0.02613 0.02631 -0.57955 D16 2.33630 0.00535 0.00000 0.09474 0.09534 2.43164 D17 2.72531 0.00505 0.00000 0.06685 0.06682 2.79213 D18 -0.61571 0.00277 0.00000 0.13545 0.13584 -0.47987 D19 2.68425 0.00526 0.00000 0.11268 0.11263 2.79687 D20 -0.56122 0.00553 0.00000 0.15019 0.15010 -0.41112 D21 -0.12173 0.00252 0.00000 0.08596 0.08574 -0.03600 D22 2.91598 0.00279 0.00000 0.12347 0.12321 3.03919 D23 -0.49341 0.00197 0.00000 -0.08618 -0.08596 -0.57937 D24 -2.99339 -0.00107 0.00000 -0.11916 -0.11895 -3.11234 D25 2.99837 -0.00125 0.00000 -0.11283 -0.11284 2.88552 D26 0.49838 -0.00429 0.00000 -0.14581 -0.14583 0.35255 D27 0.90389 -0.00933 0.00000 0.03732 0.03702 0.94091 D28 -2.64832 -0.00658 0.00000 0.06102 0.06069 -2.58763 D29 -2.08483 -0.00601 0.00000 -0.01904 -0.01836 -2.10319 D30 0.64615 -0.00326 0.00000 0.00466 0.00531 0.65146 D31 -0.91167 0.00432 0.00000 -0.06933 -0.06935 -0.98102 D32 1.01645 0.00862 0.00000 -0.08402 -0.08405 0.93239 D33 2.04349 0.00139 0.00000 -0.00432 -0.00428 2.03921 D34 -2.31158 0.00569 0.00000 -0.01900 -0.01898 -2.33056 D35 1.36494 0.01686 0.00000 -0.00543 -0.01694 1.34801 D36 -2.11810 0.01876 0.00000 0.03507 0.04340 -2.07471 D37 3.11312 0.00788 0.00000 -0.02612 -0.02307 3.09004 D38 -1.18264 0.01314 0.00000 -0.03280 -0.04423 -1.22687 D39 1.61749 0.01504 0.00000 0.00769 0.01611 1.63360 D40 0.56553 0.00416 0.00000 -0.05350 -0.05036 0.51516 Item Value Threshold Converged? Maximum Force 0.022629 0.000450 NO RMS Force 0.006814 0.000300 NO Maximum Displacement 0.435526 0.001800 NO RMS Displacement 0.083882 0.001200 NO Predicted change in Energy=-5.454435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.468653 0.454533 0.590414 2 8 0 0.831263 0.443305 1.888714 3 8 0 2.886318 0.670697 0.570892 4 6 0 -3.042892 -0.558566 -0.066201 5 6 0 -1.924773 -1.210518 -0.698124 6 6 0 -1.601159 1.276407 0.698806 7 6 0 -2.815003 0.506322 0.790685 8 1 0 -4.047014 -0.889100 -0.313690 9 1 0 -2.054233 -2.185119 -1.147747 10 1 0 -1.575875 2.272624 1.133689 11 1 0 -3.514713 0.743120 1.587869 12 6 0 -0.724428 -0.621656 -0.426115 13 6 0 -0.709510 0.849279 -0.243368 14 6 0 0.668629 -1.139222 -0.113801 15 6 0 0.672017 1.196711 -0.771556 16 1 0 0.528867 -1.806766 0.779278 17 1 0 1.146215 -1.847498 -0.780291 18 1 0 0.400397 1.438580 -1.848966 19 1 0 1.008640 0.395898 -1.629463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446367 0.000000 3 O 1.434183 2.451859 0.000000 4 C 4.670284 4.453596 6.088719 0.000000 5 C 3.993503 4.125845 5.319395 1.440332 0.000000 6 C 3.179776 2.833128 4.529978 2.455801 2.870703 7 C 4.288648 3.808530 5.707924 1.385703 2.440615 8 H 5.748508 5.515748 7.161463 1.085710 2.180598 9 H 4.732831 4.945179 5.959735 2.189260 1.081095 10 H 3.587444 3.116213 4.774314 3.406981 3.950892 11 H 5.090397 4.366681 6.481720 2.157070 3.401525 12 C 2.645962 2.985423 3.962535 2.347082 1.364396 13 C 2.365462 2.661685 3.691190 2.730950 2.434427 14 C 1.917293 2.557521 2.943256 3.756969 2.659370 15 C 1.743680 2.769480 2.642345 4.168821 3.541674 16 H 2.456082 2.526878 3.426196 3.876893 2.925505 17 H 2.698545 3.531369 3.345886 4.440708 3.137430 18 H 2.839031 3.891847 3.553190 4.361545 3.707906 19 H 2.267797 3.522965 2.905641 4.446313 3.471725 6 7 8 9 10 6 C 0.000000 7 C 1.440449 0.000000 8 H 3.420056 2.164416 0.000000 9 H 3.949329 3.402960 2.519225 0.000000 10 H 1.087295 2.184701 4.265904 5.030432 0.000000 11 H 2.176354 1.086816 2.561916 4.265111 2.510928 12 C 2.374184 2.668977 3.335228 2.175672 3.396293 13 C 1.365712 2.370651 3.763754 3.440022 2.161663 14 C 3.412848 3.957474 4.726501 3.094660 4.270214 15 C 2.708439 3.882852 5.179720 4.360129 3.136968 16 H 3.748259 4.065953 4.793264 3.244839 4.604017 17 H 4.415266 4.868232 5.301498 3.239117 5.296084 18 H 3.244020 4.263292 5.249250 4.432619 3.673895 19 H 3.606547 4.526539 5.379788 4.034215 4.223367 11 12 13 14 15 11 H 0.000000 12 C 3.701950 0.000000 13 C 3.351696 1.482319 0.000000 14 C 4.892775 1.518559 2.422848 0.000000 15 C 4.827146 2.318587 1.519311 2.426775 0.000000 16 H 4.848327 2.104330 3.103862 1.123717 3.383261 17 H 5.834701 2.264384 3.317320 1.083491 3.080933 18 H 5.255814 2.744869 2.038900 3.118943 1.137141 19 H 5.561700 2.342432 2.253631 2.183903 1.220909 16 17 18 19 16 H 0.000000 17 H 1.677806 0.000000 18 H 4.178091 3.535056 0.000000 19 H 3.299083 2.402675 1.226918 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 16 0 1.652617 -0.112406 -0.112803 2 8 0 1.169987 -1.000335 -1.147514 3 8 0 3.075515 -0.000857 0.027910 4 6 0 -3.005534 0.215555 -0.187749 5 6 0 -2.077839 1.312767 -0.087426 6 6 0 -1.223964 -1.398392 0.314389 7 6 0 -2.523319 -1.083099 -0.221483 8 1 0 -4.069660 0.430967 -0.187851 9 1 0 -2.404133 2.316271 -0.322539 10 1 0 -0.998304 -2.429639 0.574805 11 1 0 -3.085179 -1.876499 -0.707283 12 6 0 -0.778813 0.918586 0.049429 13 6 0 -0.518917 -0.333730 0.798715 14 6 0 0.544815 1.398722 -0.519344 15 6 0 0.831769 -0.027227 1.423222 16 1 0 0.405251 1.358475 -1.633633 17 1 0 0.831089 2.439260 -0.423014 18 1 0 0.481740 0.376967 2.426814 19 1 0 0.944113 1.173143 1.615863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4551411 0.7851809 0.7149992 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 348.3575624707 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.017414 0.003969 -0.003278 Ang= 2.08 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) = 0.959633647236E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0028 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 16 -0.000077002 -0.013189749 -0.014020395 2 8 0.005665570 0.011754177 0.000499212 3 8 0.001589526 -0.009261501 -0.006471754 4 6 0.003460052 0.007140309 -0.007397422 5 6 -0.005712086 -0.004332478 0.018824801 6 6 -0.021846954 0.017684914 -0.027947830 7 6 0.000631709 -0.003422856 0.003071033 8 1 -0.000074010 -0.004923996 0.007112791 9 1 0.000977063 -0.000125140 0.000223629 10 1 0.003013420 -0.001877964 0.004689497 11 1 -0.003922518 0.004699990 -0.004999266 12 6 0.019436311 0.003273616 -0.012663666 13 6 0.019112034 -0.035969250 0.014793071 14 6 -0.009294329 -0.005177211 0.024703330 15 6 -0.035206667 -0.031046166 -0.003952973 16 1 0.000679386 0.000417534 -0.002760955 17 1 0.003591269 0.010286795 -0.006114651 18 1 0.021545739 0.043481432 0.008898874 19 1 -0.003568511 0.010587543 0.003512673 ------------------------------------------------------------------- Cartesian Forces: Max 0.043481432 RMS 0.013932834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037036279 RMS 0.009143816 Search for a saddle point. Step number 74 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00461 0.00747 0.01174 0.01565 0.02275 Eigenvalues --- 0.02503 0.02635 0.02818 0.03004 0.03395 Eigenvalues --- 0.04534 0.05804 0.06015 0.08630 0.08878 Eigenvalues --- 0.09640 0.10371 0.10795 0.10915 0.11354 Eigenvalues --- 0.12881 0.14466 0.14841 0.15828 0.16238 Eigenvalues --- 0.16465 0.19330 0.22633 0.23804 0.25072 Eigenvalues --- 0.25587 0.25841 0.26239 0.26433 0.26803 Eigenvalues --- 0.27569 0.28133 0.28875 0.34168 0.37582 Eigenvalues --- 0.39771 0.45951 0.47947 0.50904 0.51665 Eigenvalues --- 0.52011 0.53998 0.66000 0.69506 1.20177 Eigenvalues --- 6.46089 Eigenvectors required to have negative eigenvalues: D2 D5 D20 D32 D22 1 0.43785 0.40859 0.25281 -0.24157 0.21825 D25 D26 D31 D18 D28 1 -0.20184 -0.19345 -0.18375 0.18003 0.17714 RFO step: Lambda0=1.565408192D-02 Lambda=-4.28499210D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15476274 RMS(Int)= 0.04401750 Iteration 2 RMS(Cart)= 0.04618658 RMS(Int)= 0.00347276 Iteration 3 RMS(Cart)= 0.00208422 RMS(Int)= 0.00282081 Iteration 4 RMS(Cart)= 0.00000578 RMS(Int)= 0.00282080 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00282080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73324 -0.00214 0.00000 -0.00707 -0.00707 2.72617 R2 2.71021 0.00026 0.00000 0.00190 0.00190 2.71211 R3 3.29508 -0.00778 0.00000 -0.03290 -0.03290 3.26217 R4 2.72183 0.00010 0.00000 0.01151 0.01199 2.73382 R5 2.61860 -0.00075 0.00000 -0.00862 -0.00955 2.60905 R6 2.05169 -0.00005 0.00000 0.00181 0.00181 2.05351 R7 2.04297 -0.00010 0.00000 -0.00112 -0.00112 2.04186 R8 2.57833 0.00085 0.00000 -0.00995 -0.00856 2.56978 R9 2.72205 -0.00022 0.00000 0.00392 0.00265 2.72471 R10 2.05469 0.00023 0.00000 -0.00203 -0.00203 2.05266 R11 2.58082 0.00104 0.00000 -0.01018 -0.01030 2.57052 R12 2.05379 -0.00012 0.00000 0.00108 0.00108 2.05487 R13 2.80118 -0.00929 0.00000 -0.00707 -0.00661 2.79457 R14 2.86966 -0.00324 0.00000 -0.01145 -0.01145 2.85821 R15 2.87108 -0.00231 0.00000 0.05256 0.05256 2.92365 R16 2.12352 -0.00253 0.00000 -0.00003 -0.00003 2.12349 R17 2.04750 -0.00138 0.00000 0.00785 0.00785 2.05536 R18 2.14888 -0.00433 0.00000 -0.04355 -0.04355 2.10534 R19 2.30718 -0.01040 0.00000 -0.09878 -0.09878 2.20840 A1 2.03644 0.00129 0.00000 0.02481 0.02481 2.06125 A2 2.09797 -0.00199 0.00000 -0.03991 -0.03990 2.05807 A3 1.95716 -0.00037 0.00000 0.00927 0.00928 1.96644 A4 2.08459 0.00048 0.00000 0.01167 0.01061 2.09520 A5 2.07162 0.00060 0.00000 -0.00417 -0.00436 2.06725 A6 2.12588 -0.00088 0.00000 -0.00497 -0.00517 2.12072 A7 2.09158 0.00215 0.00000 -0.00667 -0.00855 2.08303 A8 1.98246 -0.00224 0.00000 -0.01791 -0.01749 1.96497 A9 2.18627 0.00041 0.00000 0.00500 0.00238 2.18864 A10 2.07592 0.00195 0.00000 0.03379 0.03321 2.10913 A11 2.01194 -0.00009 0.00000 -0.02692 -0.03031 1.98163 A12 2.14993 -0.00115 0.00000 0.02311 0.02238 2.17231 A13 2.10596 0.00052 0.00000 0.01647 0.01103 2.11700 A14 2.11197 -0.00068 0.00000 -0.00510 -0.00655 2.10542 A15 2.06330 0.00003 0.00000 -0.00330 -0.00472 2.05858 A16 2.05072 0.00606 0.00000 0.01241 0.00925 2.05997 A17 2.34754 0.00843 0.00000 0.03873 0.03333 2.38086 A18 1.87929 -0.01518 0.00000 -0.03360 -0.03856 1.84073 A19 1.97016 -0.00011 0.00000 -0.01834 -0.02147 1.94869 A20 2.43718 0.01560 0.00000 0.04160 0.04089 2.47807 A21 1.76523 -0.01557 0.00000 0.01866 0.01800 1.78323 A22 1.82536 0.00329 0.00000 0.01264 0.01264 1.83800 A23 2.09514 -0.00042 0.00000 -0.01711 -0.01711 2.07802 A24 1.72680 0.00369 0.00000 -0.01804 -0.01805 1.70875 A25 1.61737 -0.00742 0.00000 0.00221 0.01140 1.62877 A26 2.79262 -0.00817 0.00000 0.10449 0.09350 2.88612 A27 1.71500 -0.01465 0.00000 0.02225 0.02545 1.74045 A28 1.73233 0.01046 0.00000 -0.13486 -0.12364 1.60868 A29 1.92304 -0.00728 0.00000 0.03098 0.02858 1.95162 A30 1.09235 0.00731 0.00000 0.04671 0.05335 1.14570 D1 -0.54555 -0.01550 0.00000 -0.15074 -0.15153 -0.69708 D2 -2.75853 -0.01024 0.00000 0.10736 0.10910 -2.64944 D3 -2.48009 -0.00528 0.00000 -0.18494 -0.18590 -2.66599 D4 -3.03982 -0.01446 0.00000 -0.15295 -0.15373 3.08964 D5 1.03039 -0.00921 0.00000 0.10516 0.10689 1.13728 D6 1.30884 -0.00424 0.00000 -0.18715 -0.18810 1.12074 D7 2.85731 -0.00272 0.00000 -0.09199 -0.09057 2.76674 D8 -0.06793 -0.00425 0.00000 -0.00152 -0.00127 -0.06920 D9 -0.33378 0.00159 0.00000 -0.03525 -0.03449 -0.36828 D10 3.02416 0.00007 0.00000 0.05522 0.05481 3.07897 D11 0.39716 -0.00329 0.00000 -0.10588 -0.10652 0.29064 D12 -2.67616 -0.00112 0.00000 -0.24673 -0.24724 -2.92340 D13 -2.69334 -0.00779 0.00000 -0.16449 -0.16439 -2.85773 D14 0.51653 -0.00562 0.00000 -0.30534 -0.30511 0.21141 D15 -0.57955 0.00632 0.00000 0.02388 0.02378 -0.55576 D16 2.43164 -0.00282 0.00000 0.22307 0.22577 2.65741 D17 2.79213 0.00447 0.00000 0.12202 0.12132 2.91344 D18 -0.47987 -0.00466 0.00000 0.32121 0.32331 -0.15657 D19 2.79687 0.00689 0.00000 0.28907 0.28935 3.08622 D20 -0.41112 0.00475 0.00000 0.42597 0.42632 0.01519 D21 -0.03600 0.00477 0.00000 0.18635 0.18556 0.14957 D22 3.03919 0.00263 0.00000 0.32326 0.32254 -2.92146 D23 -0.57937 -0.00027 0.00000 -0.15131 -0.15054 -0.72991 D24 -3.11234 0.00695 0.00000 -0.25711 -0.25610 2.91474 D25 2.88552 -0.00311 0.00000 -0.26042 -0.26030 2.62522 D26 0.35255 0.00411 0.00000 -0.36622 -0.36587 -0.01331 D27 0.94091 -0.00454 0.00000 0.06439 0.06403 1.00494 D28 -2.58763 -0.00004 0.00000 0.14470 0.14234 -2.44529 D29 -2.10319 0.00099 0.00000 -0.08892 -0.08465 -2.18784 D30 0.65146 0.00549 0.00000 -0.00860 -0.00634 0.64512 D31 -0.98102 0.00652 0.00000 -0.17848 -0.17828 -1.15930 D32 0.93239 0.01326 0.00000 -0.20039 -0.20018 0.73221 D33 2.03921 -0.00101 0.00000 0.00884 0.00863 2.04784 D34 -2.33056 0.00574 0.00000 -0.01307 -0.01327 -2.34383 D35 1.34801 0.03236 0.00000 0.16959 0.16411 1.51211 D36 -2.07471 0.02425 0.00000 0.20311 0.20831 -1.86639 D37 3.09004 0.01303 0.00000 0.19770 0.19975 -2.99339 D38 -1.22687 0.03704 0.00000 0.08024 0.07358 -1.15329 D39 1.63360 0.02893 0.00000 0.11377 0.11779 1.75139 D40 0.51516 0.01770 0.00000 0.10836 0.10923 0.62439 Item Value Threshold Converged? Maximum Force 0.037036 0.000450 NO RMS Force 0.009144 0.000300 NO Maximum Displacement 0.705124 0.001800 NO RMS Displacement 0.179824 0.001200 NO Predicted change in Energy=-2.410325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.544899 0.393577 0.499242 2 8 0 1.059961 0.496087 1.854049 3 8 0 2.963007 0.440205 0.283476 4 6 0 -3.055536 -0.542930 -0.159413 5 6 0 -1.893550 -1.243341 -0.661490 6 6 0 -1.634916 1.233205 0.778898 7 6 0 -2.899248 0.548441 0.671660 8 1 0 -4.040247 -0.901070 -0.447386 9 1 0 -1.996792 -2.262895 -1.004038 10 1 0 -1.533288 2.121629 1.395540 11 1 0 -3.747952 0.957332 1.214733 12 6 0 -0.726616 -0.650698 -0.292333 13 6 0 -0.713964 0.819425 -0.132664 14 6 0 0.697385 -1.095692 -0.043610 15 6 0 0.656355 1.201794 -0.740627 16 1 0 0.647619 -1.755927 0.864312 17 1 0 1.153825 -1.811085 -0.723942 18 1 0 0.189708 1.515831 -1.702308 19 1 0 0.930751 0.525144 -1.653074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442628 0.000000 3 O 1.435187 2.468077 0.000000 4 C 4.740767 4.697968 6.114374 0.000000 5 C 3.981171 4.251679 5.226226 1.446676 0.000000 6 C 3.300667 2.993603 4.692035 2.460334 2.876611 7 C 4.450186 4.132327 5.876091 1.380652 2.449327 8 H 5.810858 5.767216 7.167897 1.086669 2.184331 9 H 4.675496 5.012423 5.793449 2.189204 1.080503 10 H 3.642080 3.094763 4.927528 3.440202 3.960326 11 H 5.370663 4.872115 6.794971 2.149070 3.435402 12 C 2.622380 3.018929 3.890366 2.335199 1.359867 13 C 2.383928 2.682981 3.719825 2.709185 2.434355 14 C 1.797467 2.503264 2.756630 3.795178 2.667681 15 C 1.726268 2.719056 2.636181 4.142464 3.533690 16 H 2.357700 2.494228 3.243669 4.028987 3.008049 17 H 2.551402 3.460909 3.058814 4.432339 3.100439 18 H 2.818301 3.800644 3.576520 4.141332 3.610581 19 H 2.242086 3.509622 2.808469 4.388883 3.476702 6 7 8 9 10 6 C 0.000000 7 C 1.441852 0.000000 8 H 3.441587 2.157598 0.000000 9 H 3.941133 3.394997 2.517963 0.000000 10 H 1.086219 2.205622 4.337964 5.019647 0.000000 11 H 2.175082 1.087390 2.510326 4.284784 2.508589 12 C 2.349816 2.662245 3.326692 2.172337 3.344463 13 C 1.360261 2.344320 3.758099 3.450454 2.168509 14 C 3.397044 4.018776 4.758789 3.089235 4.171115 15 C 2.749521 3.881203 5.154231 4.371801 3.194345 16 H 3.761937 4.234088 4.942411 3.277294 4.480401 17 H 4.393553 4.893104 5.280435 3.195148 5.213349 18 H 3.092816 4.014128 5.030781 4.421214 3.596160 19 H 3.605341 4.480383 5.310235 4.094498 4.232528 11 12 13 14 15 11 H 0.000000 12 C 3.739717 0.000000 13 C 3.322586 1.478822 0.000000 14 C 5.055626 1.512502 2.380653 0.000000 15 C 4.825051 2.354847 1.547126 2.401241 0.000000 16 H 5.177414 2.109000 3.079010 1.123703 3.365118 17 H 5.953991 2.251409 3.279912 1.087647 3.053718 18 H 4.932162 2.742540 1.940461 3.135134 1.114095 19 H 5.504668 2.445625 2.259057 2.296071 1.168635 16 17 18 19 16 H 0.000000 17 H 1.667884 0.000000 18 H 4.183494 3.599318 0.000000 19 H 3.408911 2.524086 1.238156 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 16 0 1.680596 -0.109801 -0.079614 2 8 0 1.333837 -1.005729 -1.155832 3 8 0 3.069761 0.174065 0.142652 4 6 0 -3.036729 0.360349 -0.105645 5 6 0 -2.011310 1.379918 -0.062462 6 6 0 -1.345647 -1.412952 0.115464 7 6 0 -2.683911 -0.971788 -0.190083 8 1 0 -4.077505 0.671437 -0.076353 9 1 0 -2.259698 2.393080 -0.344054 10 1 0 -1.089136 -2.468275 0.096253 11 1 0 -3.428689 -1.728355 -0.425310 12 6 0 -0.756374 0.857306 -0.027094 13 6 0 -0.562973 -0.440249 0.655447 14 6 0 0.624567 1.293066 -0.463872 15 6 0 0.781779 -0.225372 1.389662 16 1 0 0.581925 1.333227 -1.586048 17 1 0 0.934162 2.320964 -0.289073 18 1 0 0.269383 -0.025060 2.358441 19 1 0 0.894819 0.871426 1.776914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5639556 0.7639848 0.6940792 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 348.2749961202 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 -0.029944 0.009032 0.009301 Ang= -3.74 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) = 0.822202587132E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0024 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 16 0.012685455 0.009726671 -0.001897537 2 8 0.004838051 0.013008865 0.007845405 3 8 0.004061564 -0.004537361 -0.004643643 4 6 0.001073715 0.003241800 -0.005071289 5 6 -0.007676688 -0.005932526 0.029008912 6 6 -0.016326532 0.021726451 -0.020545995 7 6 -0.003645315 -0.002768818 -0.000082035 8 1 -0.000094799 -0.002234957 0.003597718 9 1 0.001000999 0.000519485 -0.003334092 10 1 -0.000857013 0.001440277 -0.001551811 11 1 0.000117017 0.000099920 0.000340237 12 6 0.021899087 0.006259324 -0.029060515 13 6 0.025379024 -0.032781344 0.014693677 14 6 -0.012893354 -0.034405028 0.016066957 15 6 -0.049804235 -0.024412001 0.012449550 16 1 -0.002036421 -0.003814433 -0.000167950 17 1 0.001312493 0.005959414 -0.008757107 18 1 0.019880367 0.051997083 -0.003713010 19 1 0.001086584 -0.003092823 -0.005177473 ------------------------------------------------------------------- Cartesian Forces: Max 0.051997083 RMS 0.015773983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051256400 RMS 0.011818937 Search for a saddle point. Step number 75 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01026 0.00622 0.01398 0.01544 0.02255 Eigenvalues --- 0.02477 0.02764 0.02974 0.03171 0.03561 Eigenvalues --- 0.04563 0.05879 0.06218 0.08584 0.08942 Eigenvalues --- 0.09598 0.10343 0.10756 0.10920 0.11479 Eigenvalues --- 0.12879 0.14501 0.14684 0.15830 0.16459 Eigenvalues --- 0.16525 0.19182 0.22505 0.23339 0.25031 Eigenvalues --- 0.25549 0.25871 0.26242 0.26433 0.26798 Eigenvalues --- 0.27531 0.28144 0.28803 0.34257 0.37371 Eigenvalues --- 0.39738 0.45956 0.47909 0.50870 0.51621 Eigenvalues --- 0.52193 0.54027 0.65569 0.69415 1.19010 Eigenvalues --- 6.40888 Eigenvectors required to have negative eigenvalues: D2 D5 A26 D36 D26 1 -0.39593 -0.39495 -0.31317 -0.21735 0.20859 D20 A30 A28 D6 D24 1 -0.20511 -0.18991 0.18624 0.17868 0.17784 RFO step: Lambda0=4.906373071D-03 Lambda=-4.82222336D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13875045 RMS(Int)= 0.04607987 Iteration 2 RMS(Cart)= 0.02539869 RMS(Int)= 0.01570419 Iteration 3 RMS(Cart)= 0.00981069 RMS(Int)= 0.00340785 Iteration 4 RMS(Cart)= 0.00034819 RMS(Int)= 0.00339728 Iteration 5 RMS(Cart)= 0.00000262 RMS(Int)= 0.00339728 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00339728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72617 0.00667 0.00000 0.00435 0.00435 2.73052 R2 2.71211 0.00456 0.00000 0.00563 0.00563 2.71774 R3 3.26217 0.00353 0.00000 0.04615 0.04615 3.30833 R4 2.73382 -0.00349 0.00000 -0.02098 -0.01969 2.71413 R5 2.60905 -0.00452 0.00000 0.00139 0.00126 2.61032 R6 2.05351 -0.00013 0.00000 0.00121 0.00121 2.05471 R7 2.04186 0.00047 0.00000 0.00464 0.00464 2.04649 R8 2.56978 0.00285 0.00000 0.01526 0.01639 2.58616 R9 2.72471 0.00140 0.00000 -0.00839 -0.00889 2.71582 R10 2.05266 0.00022 0.00000 0.00151 0.00151 2.05417 R11 2.57052 0.00708 0.00000 0.02055 0.02040 2.59092 R12 2.05487 0.00012 0.00000 0.00075 0.00075 2.05562 R13 2.79457 0.03592 0.00000 -0.01468 -0.01626 2.77831 R14 2.85821 -0.00215 0.00000 -0.01567 -0.01567 2.84254 R15 2.92365 0.00222 0.00000 -0.03915 -0.03915 2.88449 R16 2.12349 0.00220 0.00000 -0.01313 -0.01313 2.11036 R17 2.05536 0.00211 0.00000 -0.00022 -0.00022 2.05514 R18 2.10534 0.00953 0.00000 0.00149 0.00149 2.10683 R19 2.20840 0.00609 0.00000 0.02922 0.02922 2.23762 A1 2.06125 0.00043 0.00000 0.00818 0.00749 2.06875 A2 2.05807 -0.00302 0.00000 -0.02021 -0.02072 2.03735 A3 1.96644 -0.00224 0.00000 -0.02005 -0.02058 1.94587 A4 2.09520 0.00190 0.00000 0.00419 0.00346 2.09866 A5 2.06725 -0.00059 0.00000 0.00253 0.00285 2.07010 A6 2.12072 -0.00131 0.00000 -0.00664 -0.00633 2.11439 A7 2.08303 -0.00354 0.00000 0.00671 0.00733 2.09035 A8 1.96497 0.00833 0.00000 0.03630 0.03640 2.00137 A9 2.18864 -0.00523 0.00000 -0.02831 -0.02963 2.15902 A10 2.10913 -0.00404 0.00000 -0.01720 -0.01527 2.09385 A11 1.98163 0.00568 0.00000 0.04152 0.03903 2.02066 A12 2.17231 -0.00230 0.00000 -0.02218 -0.02122 2.15109 A13 2.11700 0.00111 0.00000 -0.00059 -0.00368 2.11331 A14 2.10542 -0.00041 0.00000 0.00230 0.00354 2.10896 A15 2.05858 -0.00085 0.00000 0.00068 0.00190 2.06049 A16 2.05997 -0.00919 0.00000 0.02503 0.01886 2.07883 A17 2.38086 -0.04173 0.00000 -0.08062 -0.07974 2.30112 A18 1.84073 0.05126 0.00000 0.06133 0.06142 1.90215 A19 1.94869 -0.00637 0.00000 0.05317 0.04842 1.99711 A20 2.47807 -0.03357 0.00000 -0.08062 -0.08109 2.39698 A21 1.78323 0.04141 0.00000 0.04717 0.05227 1.83551 A22 1.83800 -0.00082 0.00000 0.03890 0.03854 1.87654 A23 2.07802 -0.00543 0.00000 -0.00960 -0.00988 2.06814 A24 1.70875 0.00415 0.00000 0.05881 0.05819 1.76695 A25 1.62877 0.00621 0.00000 -0.01811 -0.01898 1.60979 A26 2.88612 0.01839 0.00000 -0.00391 -0.01801 2.86810 A27 1.74045 0.00511 0.00000 -0.03708 -0.03110 1.70935 A28 1.60868 -0.01221 0.00000 0.11393 0.11588 1.72457 A29 1.95162 -0.00783 0.00000 -0.08280 -0.08413 1.86749 A30 1.14570 0.01324 0.00000 0.03092 0.04569 1.19139 D1 -0.69708 -0.01266 0.00000 -0.11665 -0.11675 -0.81383 D2 -2.64944 -0.01571 0.00000 -0.52149 -0.51983 3.11391 D3 -2.66599 -0.00663 0.00000 -0.02308 -0.02422 -2.69021 D4 3.08964 -0.00598 0.00000 -0.07430 -0.07467 3.01497 D5 1.13728 -0.00903 0.00000 -0.47914 -0.47776 0.65952 D6 1.12074 0.00004 0.00000 0.01926 0.01785 1.13858 D7 2.76674 -0.00019 0.00000 0.03990 0.04369 2.81043 D8 -0.06920 0.00207 0.00000 -0.00171 -0.00105 -0.07025 D9 -0.36828 0.00215 0.00000 0.02501 0.02710 -0.34118 D10 3.07897 0.00441 0.00000 -0.01659 -0.01764 3.06133 D11 0.29064 0.00317 0.00000 -0.00469 -0.00632 0.28432 D12 -2.92340 0.00065 0.00000 0.03495 0.03425 -2.88915 D13 -2.85773 0.00075 0.00000 0.01069 0.01073 -2.84700 D14 0.21141 -0.00177 0.00000 0.05033 0.05130 0.26272 D15 -0.55576 0.00042 0.00000 0.09042 0.09407 -0.46169 D16 2.65741 -0.00912 0.00000 -0.03988 -0.03366 2.62375 D17 2.91344 0.00227 0.00000 0.03749 0.03898 2.95242 D18 -0.15657 -0.00727 0.00000 -0.09281 -0.08876 -0.24532 D19 3.08622 -0.00499 0.00000 -0.08135 -0.07900 3.00722 D20 0.01519 -0.00255 0.00000 -0.12003 -0.11855 -0.10336 D21 0.14957 -0.00149 0.00000 -0.08979 -0.09008 0.05949 D22 -2.92146 0.00095 0.00000 -0.12847 -0.12963 -3.05109 D23 -0.72991 0.00393 0.00000 0.16242 0.16694 -0.56298 D24 2.91474 -0.01557 0.00000 0.06968 0.07461 2.98935 D25 2.62522 0.00776 0.00000 0.15255 0.15431 2.77953 D26 -0.01331 -0.01174 0.00000 0.05980 0.06198 0.04867 D27 1.00494 -0.00757 0.00000 -0.19556 -0.19903 0.80591 D28 -2.44529 -0.01281 0.00000 -0.17795 -0.17456 -2.61985 D29 -2.18784 -0.00373 0.00000 -0.10767 -0.10362 -2.29146 D30 0.64512 -0.00897 0.00000 -0.09006 -0.07914 0.56597 D31 -1.15930 0.00893 0.00000 0.15537 0.15432 -1.00498 D32 0.73221 0.01095 0.00000 0.24995 0.24938 0.98159 D33 2.04784 0.00145 0.00000 0.03632 0.03689 2.08474 D34 -2.34383 0.00347 0.00000 0.13090 0.13195 -2.21188 D35 1.51211 0.00318 0.00000 0.17478 0.16758 1.67970 D36 -1.86639 0.02058 0.00000 0.20934 0.20986 -1.65653 D37 -2.99339 0.01022 0.00000 0.11498 0.11780 -2.87559 D38 -1.15329 -0.00919 0.00000 0.08221 0.07759 -1.07570 D39 1.75139 0.00822 0.00000 0.11677 0.11986 1.87125 D40 0.62439 -0.00214 0.00000 0.02242 0.02780 0.65219 Item Value Threshold Converged? Maximum Force 0.051256 0.000450 NO RMS Force 0.011819 0.000300 NO Maximum Displacement 0.484236 0.001800 NO RMS Displacement 0.126952 0.001200 NO Predicted change in Energy=-3.775178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.504412 0.338216 0.557178 2 8 0 1.002388 0.450296 1.907447 3 8 0 2.927676 0.344446 0.350763 4 6 0 -3.050694 -0.594309 -0.073414 5 6 0 -1.891535 -1.278851 -0.574003 6 6 0 -1.675495 1.302539 0.657401 7 6 0 -2.909674 0.566215 0.662346 8 1 0 -4.033255 -1.004069 -0.294561 9 1 0 -1.967173 -2.317323 -0.871751 10 1 0 -1.621694 2.275418 1.139293 11 1 0 -3.741008 0.964896 1.239595 12 6 0 -0.704102 -0.642325 -0.333728 13 6 0 -0.695994 0.818850 -0.171100 14 6 0 0.691156 -1.165351 -0.127943 15 6 0 0.674090 1.268764 -0.671467 16 1 0 0.661765 -1.869749 0.738138 17 1 0 1.127984 -1.795656 -0.899060 18 1 0 0.359114 1.739023 -1.631996 19 1 0 0.943440 0.588002 -1.602111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444928 0.000000 3 O 1.438167 2.478145 0.000000 4 C 4.692147 4.630604 6.066473 0.000000 5 C 3.927714 4.185969 5.168663 1.436258 0.000000 6 C 3.324421 3.075710 4.711809 2.454240 2.868206 7 C 4.421222 4.107061 5.849865 1.381320 2.443243 8 H 5.761332 5.685220 7.119656 1.087307 2.177282 9 H 4.598438 4.919548 5.704306 2.186353 1.082958 10 H 3.723459 3.287391 5.004717 3.427540 3.954874 11 H 5.326617 4.817743 6.756206 2.152126 3.426966 12 C 2.575404 3.021389 3.825187 2.361475 1.368538 13 C 2.367105 2.709371 3.691664 2.747940 2.447856 14 C 1.841600 2.617249 2.740560 3.785565 2.623384 15 C 1.750692 2.725521 2.641584 4.207460 3.616942 16 H 2.370213 2.620289 3.191719 4.008456 2.930908 17 H 2.610696 3.596742 3.062839 4.425639 3.080624 18 H 2.840151 3.821293 3.531811 4.415927 3.910542 19 H 2.244908 3.512753 2.794679 4.437103 3.546721 6 7 8 9 10 6 C 0.000000 7 C 1.437149 0.000000 8 H 3.433032 2.154971 0.000000 9 H 3.940404 3.399493 2.515249 0.000000 10 H 1.087018 2.192658 4.315855 5.025627 0.000000 11 H 2.172394 1.087786 2.513140 4.286868 2.493796 12 C 2.389233 2.705048 3.348979 2.165742 3.394847 13 C 1.371055 2.378831 3.804680 3.455776 2.166942 14 C 3.508316 4.072942 4.730099 2.991154 4.335211 15 C 2.699551 3.887930 5.240890 4.458296 3.092382 16 H 3.941157 4.323754 4.884577 3.115026 4.749476 17 H 4.458797 4.931441 5.256464 3.138930 5.318764 18 H 3.093783 4.162267 5.348476 4.737460 3.448385 19 H 3.531965 4.469310 5.386267 4.176842 4.116137 11 12 13 14 15 11 H 0.000000 12 C 3.779061 0.000000 13 C 3.359092 1.470220 0.000000 14 C 5.104134 1.504210 2.421384 0.000000 15 C 4.820537 2.380281 1.526407 2.494118 0.000000 16 H 5.260331 2.126279 3.146235 1.116753 3.440553 17 H 5.991792 2.237478 3.269933 1.087531 3.106201 18 H 5.065206 2.913202 2.023410 3.287525 1.114886 19 H 5.491939 2.415966 2.188339 2.304575 1.184097 16 17 18 19 16 H 0.000000 17 H 1.703898 0.000000 18 H 4.328092 3.690842 0.000000 19 H 3.405385 2.492020 1.291194 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 16 0 1.653659 -0.113109 -0.133239 2 8 0 1.288675 -0.907279 -1.283846 3 8 0 3.046046 0.164186 0.096303 4 6 0 -3.010200 0.400378 -0.164833 5 6 0 -1.975300 1.384564 -0.012524 6 6 0 -1.391407 -1.419676 0.135519 7 6 0 -2.687853 -0.939629 -0.257140 8 1 0 -4.044814 0.733327 -0.195717 9 1 0 -2.181284 2.421890 -0.245596 10 1 0 -1.197120 -2.488469 0.174783 11 1 0 -3.419747 -1.666670 -0.602132 12 6 0 -0.713186 0.871188 0.115582 13 6 0 -0.543788 -0.481583 0.665911 14 6 0 0.635291 1.415243 -0.269464 15 6 0 0.814082 -0.462046 1.362849 16 1 0 0.613160 1.623090 -1.366481 17 1 0 0.935608 2.383709 0.123738 18 1 0 0.462990 -0.466120 2.421002 19 1 0 0.929060 0.603097 1.867166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4608166 0.7707981 0.6984717 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 347.3681954961 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998909 -0.046344 -0.003312 0.004623 Ang= -5.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.451194631771E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0013 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 16 0.019578326 0.006348845 -0.008864879 2 8 0.003933225 0.004890922 -0.001009821 3 8 0.000973495 -0.003395941 -0.001918437 4 6 0.001372033 0.001827635 -0.007028110 5 6 -0.002872894 -0.001119598 0.023861864 6 6 -0.012600442 0.010501462 -0.024123196 7 6 0.001983824 0.001810949 0.000831911 8 1 -0.000080310 -0.002548037 0.004336445 9 1 0.000153328 0.000833914 -0.003178471 10 1 0.000779074 -0.000126188 0.000130327 11 1 -0.000646391 0.000661637 -0.001267647 12 6 0.007207253 0.002293598 -0.019344973 13 6 0.008526764 -0.023578891 0.017361059 14 6 -0.008670864 -0.005064492 0.024094047 15 6 -0.044827753 -0.044396537 -0.008098819 16 1 -0.002313141 -0.005833744 -0.002588494 17 1 0.003389974 0.008010099 -0.004472372 18 1 0.022765451 0.044228345 0.013113433 19 1 0.001349046 0.004656023 -0.001833867 ------------------------------------------------------------------- Cartesian Forces: Max 0.044827753 RMS 0.013888286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022550305 RMS 0.006728022 Search for a saddle point. Step number 76 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02336 0.01046 0.01329 0.01587 0.02381 Eigenvalues --- 0.02530 0.02773 0.03016 0.03281 0.03680 Eigenvalues --- 0.04778 0.05962 0.06449 0.08623 0.09074 Eigenvalues --- 0.09632 0.10531 0.10831 0.10929 0.11616 Eigenvalues --- 0.12982 0.14694 0.15080 0.15854 0.16478 Eigenvalues --- 0.16582 0.19258 0.22619 0.23545 0.25110 Eigenvalues --- 0.25710 0.25951 0.26266 0.26442 0.26810 Eigenvalues --- 0.27602 0.28148 0.29129 0.34503 0.38486 Eigenvalues --- 0.39949 0.46514 0.48013 0.51268 0.51736 Eigenvalues --- 0.52378 0.54168 0.65943 0.69404 1.20563 Eigenvalues --- 6.64033 Eigenvectors required to have negative eigenvalues: D2 D5 A26 A28 D20 1 -0.48601 -0.46702 -0.34166 0.25728 -0.17601 D22 D26 D6 D24 D18 1 -0.15375 0.15254 0.14365 0.13107 -0.13071 RFO step: Lambda0=1.118550503D-02 Lambda=-2.83818481D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.07283995 RMS(Int)= 0.02170891 Iteration 2 RMS(Cart)= 0.01849969 RMS(Int)= 0.00393388 Iteration 3 RMS(Cart)= 0.00356498 RMS(Int)= 0.00252127 Iteration 4 RMS(Cart)= 0.00007332 RMS(Int)= 0.00251819 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00251819 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00251819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73052 -0.00193 0.00000 -0.00166 -0.00166 2.72886 R2 2.71774 0.00122 0.00000 0.00008 0.00008 2.71782 R3 3.30833 -0.00083 0.00000 0.00929 0.00929 3.31762 R4 2.71413 -0.00322 0.00000 -0.00281 -0.00289 2.71125 R5 2.61032 -0.00040 0.00000 -0.00247 -0.00274 2.60757 R6 2.05471 0.00015 0.00000 0.00090 0.00090 2.05561 R7 2.04649 0.00006 0.00000 0.00390 0.00390 2.05039 R8 2.58616 -0.00173 0.00000 -0.00147 -0.00133 2.58483 R9 2.71582 -0.00253 0.00000 -0.00178 -0.00179 2.71403 R10 2.05417 -0.00002 0.00000 -0.00257 -0.00257 2.05160 R11 2.59092 -0.00256 0.00000 0.00069 0.00106 2.59198 R12 2.05562 0.00006 0.00000 0.00143 0.00143 2.05705 R13 2.77831 0.00132 0.00000 -0.01798 -0.01810 2.76022 R14 2.84254 -0.00371 0.00000 -0.00915 -0.00915 2.83339 R15 2.88449 0.00984 0.00000 0.02250 0.02250 2.90699 R16 2.11036 0.00173 0.00000 -0.00102 -0.00102 2.10934 R17 2.05514 -0.00011 0.00000 0.00598 0.00598 2.06112 R18 2.10683 0.00093 0.00000 -0.01294 -0.01294 2.09389 R19 2.23762 -0.00093 0.00000 -0.05444 -0.05444 2.18318 A1 2.06875 -0.00032 0.00000 0.00980 0.00972 2.07846 A2 2.03735 -0.00200 0.00000 -0.03150 -0.03156 2.00579 A3 1.94587 0.00113 0.00000 0.00826 0.00820 1.95406 A4 2.09866 -0.00132 0.00000 0.00271 0.00204 2.10070 A5 2.07010 0.00098 0.00000 -0.00098 -0.00069 2.06941 A6 2.11439 0.00037 0.00000 -0.00160 -0.00131 2.11307 A7 2.09035 -0.00010 0.00000 -0.01203 -0.01188 2.07847 A8 2.00137 0.00021 0.00000 0.01253 0.01209 2.01346 A9 2.15902 -0.00009 0.00000 -0.00906 -0.00911 2.14991 A10 2.09385 -0.00090 0.00000 0.00949 0.00915 2.10301 A11 2.02066 0.00261 0.00000 -0.00974 -0.00942 2.01125 A12 2.15109 -0.00195 0.00000 0.00776 0.00709 2.15818 A13 2.11331 0.00044 0.00000 0.00827 0.00738 2.12069 A14 2.10896 -0.00047 0.00000 -0.00592 -0.00626 2.10270 A15 2.06049 0.00003 0.00000 -0.00405 -0.00443 2.05606 A16 2.07883 0.00255 0.00000 0.00888 0.00777 2.08660 A17 2.30112 -0.00444 0.00000 0.00159 0.00221 2.30333 A18 1.90215 0.00157 0.00000 -0.01067 -0.01017 1.89198 A19 1.99711 -0.00390 0.00000 0.02858 0.02746 2.02457 A20 2.39698 -0.01097 0.00000 -0.04368 -0.04642 2.35056 A21 1.83551 0.01542 0.00000 0.04797 0.04716 1.88267 A22 1.87654 -0.00132 0.00000 0.01023 0.01025 1.88680 A23 2.06814 0.00023 0.00000 -0.01170 -0.01168 2.05646 A24 1.76695 0.00153 0.00000 0.00529 0.00533 1.77228 A25 1.60979 0.02119 0.00000 -0.03113 -0.02112 1.58866 A26 2.86810 -0.01244 0.00000 0.19792 0.19017 3.05827 A27 1.70935 -0.01440 0.00000 0.03661 0.04117 1.75052 A28 1.72457 -0.00935 0.00000 -0.13219 -0.12073 1.60383 A29 1.86749 0.00241 0.00000 0.05630 0.05503 1.92252 A30 1.19139 0.00472 0.00000 0.11195 0.12005 1.31144 D1 -0.81383 0.00145 0.00000 -0.09452 -0.09463 -0.90845 D2 3.11391 -0.01282 0.00000 0.03210 0.03282 -3.13645 D3 -2.69021 -0.00313 0.00000 -0.14974 -0.15030 -2.84051 D4 3.01497 0.00302 0.00000 -0.08249 -0.08263 2.93234 D5 0.65952 -0.01125 0.00000 0.04413 0.04482 0.70434 D6 1.13858 -0.00156 0.00000 -0.13771 -0.13830 1.00028 D7 2.81043 -0.00161 0.00000 -0.04798 -0.04767 2.76276 D8 -0.07025 -0.00164 0.00000 -0.01309 -0.01352 -0.08377 D9 -0.34118 0.00160 0.00000 -0.03451 -0.03428 -0.37546 D10 3.06133 0.00157 0.00000 0.00038 -0.00013 3.06120 D11 0.28432 0.00032 0.00000 -0.05507 -0.05564 0.22868 D12 -2.88915 0.00055 0.00000 -0.11882 -0.11868 -3.00783 D13 -2.84700 -0.00298 0.00000 -0.06889 -0.06938 -2.91638 D14 0.26272 -0.00275 0.00000 -0.13264 -0.13241 0.13030 D15 -0.46169 0.00131 0.00000 0.08072 0.08166 -0.38003 D16 2.62375 -0.00686 0.00000 0.07533 0.07646 2.70021 D17 2.95242 0.00127 0.00000 0.11747 0.11765 3.07007 D18 -0.24532 -0.00690 0.00000 0.11209 0.11244 -0.13288 D19 3.00722 -0.00029 0.00000 0.09225 0.09342 3.10064 D20 -0.10336 -0.00050 0.00000 0.15432 0.15488 0.05152 D21 0.05949 0.00125 0.00000 0.05053 0.05094 0.11043 D22 -3.05109 0.00104 0.00000 0.11260 0.11239 -2.93870 D23 -0.56298 0.00063 0.00000 0.00615 0.00706 -0.55592 D24 2.98935 -0.00531 0.00000 -0.13075 -0.12842 2.86093 D25 2.77953 0.00208 0.00000 -0.03720 -0.03710 2.74243 D26 0.04867 -0.00386 0.00000 -0.17410 -0.17259 -0.12392 D27 0.80591 -0.00176 0.00000 -0.07678 -0.07829 0.72762 D28 -2.61985 -0.00248 0.00000 -0.00260 0.00139 -2.61845 D29 -2.29146 0.00487 0.00000 -0.07276 -0.07446 -2.36592 D30 0.56597 0.00415 0.00000 0.00141 0.00523 0.57120 D31 -1.00498 0.01087 0.00000 0.01218 0.01212 -0.99287 D32 0.98159 0.01198 0.00000 0.01961 0.01951 1.00110 D33 2.08474 0.00337 0.00000 0.00766 0.00775 2.09249 D34 -2.21188 0.00448 0.00000 0.01508 0.01515 -2.19673 D35 1.67970 0.02255 0.00000 0.13058 0.12395 1.80364 D36 -1.65653 0.01690 0.00000 0.24878 0.25261 -1.40392 D37 -2.87559 0.01434 0.00000 0.16412 0.16514 -2.71045 D38 -1.07570 0.01942 0.00000 0.00277 -0.00268 -1.07838 D39 1.87125 0.01377 0.00000 0.12097 0.12599 1.99724 D40 0.65219 0.01121 0.00000 0.03631 0.03852 0.69071 Item Value Threshold Converged? Maximum Force 0.022550 0.000450 NO RMS Force 0.006728 0.000300 NO Maximum Displacement 0.383020 0.001800 NO RMS Displacement 0.092737 0.001200 NO Predicted change in Energy=-1.120059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.538613 0.329410 0.551745 2 8 0 1.087317 0.512582 1.911179 3 8 0 2.950872 0.275853 0.285106 4 6 0 -3.056576 -0.598196 -0.088736 5 6 0 -1.893595 -1.314688 -0.527555 6 6 0 -1.671857 1.292342 0.650494 7 6 0 -2.925050 0.592964 0.595282 8 1 0 -4.037329 -1.016320 -0.304517 9 1 0 -1.974945 -2.376887 -0.733435 10 1 0 -1.595936 2.247281 1.161363 11 1 0 -3.795408 1.075005 1.036910 12 6 0 -0.699748 -0.683729 -0.309412 13 6 0 -0.673292 0.765402 -0.128306 14 6 0 0.694942 -1.207439 -0.140100 15 6 0 0.679709 1.281354 -0.647527 16 1 0 0.693307 -1.929803 0.710854 17 1 0 1.110836 -1.817128 -0.943173 18 1 0 0.191931 1.843596 -1.468323 19 1 0 0.977611 0.717429 -1.610822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444050 0.000000 3 O 1.438208 2.484551 0.000000 4 C 4.731430 4.733427 6.082200 0.000000 5 C 3.955755 4.262883 5.163245 1.434730 0.000000 6 C 3.353223 3.132155 4.747250 2.457242 2.869420 7 C 4.471649 4.223404 5.892642 1.379869 2.442089 8 H 5.799595 5.788683 7.131082 1.087780 2.175860 9 H 4.617447 4.971968 5.686662 2.179290 1.085021 10 H 3.724950 3.281958 5.032675 3.434087 3.953311 11 H 5.407687 4.992161 6.834922 2.147685 3.431484 12 C 2.603517 3.091243 3.821161 2.368682 1.367833 13 C 2.354800 2.706135 3.680372 2.746089 2.444445 14 C 1.884763 2.705582 2.733162 3.801014 2.619570 15 C 1.755610 2.702616 2.653115 4.219571 3.657283 16 H 2.417416 2.749776 3.184773 4.058835 2.933272 17 H 2.650547 3.684485 3.045484 4.425289 3.074377 18 H 2.861291 3.740903 3.625478 4.291667 3.899900 19 H 2.267593 3.529659 2.771875 4.508024 3.680596 6 7 8 9 10 6 C 0.000000 7 C 1.436200 0.000000 8 H 3.440556 2.153275 0.000000 9 H 3.933238 3.389425 2.507696 0.000000 10 H 1.085660 2.196306 4.331315 5.011670 0.000000 11 H 2.169337 1.088542 2.496316 4.285297 2.495476 12 C 2.402347 2.720365 3.354115 2.161645 3.399581 13 C 1.371615 2.371440 3.810817 3.454629 2.170364 14 C 3.532093 4.109328 4.738982 2.974551 4.344769 15 C 2.686046 3.874628 5.258081 4.520763 3.063275 16 H 3.997482 4.412507 4.923855 3.066826 4.784518 17 H 4.466762 4.946086 5.249075 3.143146 5.317434 18 H 2.875234 3.941842 5.236431 4.800822 3.205413 19 H 3.530405 4.484769 5.464608 4.366027 4.080269 11 12 13 14 15 11 H 0.000000 12 C 3.806421 0.000000 13 C 3.346818 1.460643 0.000000 14 C 5.172828 1.499366 2.400897 0.000000 15 C 4.786082 2.424619 1.538314 2.540040 0.000000 16 H 5.411446 2.129377 3.136226 1.116215 3.486677 17 H 6.029627 2.228108 3.242929 1.090695 3.142272 18 H 4.771352 2.919852 1.925295 3.365414 1.108039 19 H 5.469923 2.543707 2.219378 2.438861 1.155290 16 17 18 19 16 H 0.000000 17 H 1.709629 0.000000 18 H 4.386198 3.810653 0.000000 19 H 3.532541 2.624402 1.380526 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 16 0 1.672311 -0.111377 -0.130423 2 8 0 1.366040 -0.913350 -1.291593 3 8 0 3.042829 0.228275 0.143002 4 6 0 -3.029772 0.414616 -0.143257 5 6 0 -1.985596 1.389971 -0.013538 6 6 0 -1.408650 -1.419592 0.070469 7 6 0 -2.722974 -0.927599 -0.234758 8 1 0 -4.061647 0.757763 -0.170679 9 1 0 -2.186851 2.418633 -0.293936 10 1 0 -1.195362 -2.483313 0.029652 11 1 0 -3.499333 -1.657454 -0.457248 12 6 0 -0.721861 0.882100 0.112977 13 6 0 -0.540145 -0.489258 0.581845 14 6 0 0.625734 1.454033 -0.211031 15 6 0 0.803332 -0.558897 1.327921 16 1 0 0.632105 1.736670 -1.290851 17 1 0 0.906531 2.395504 0.262681 18 1 0 0.299214 -0.772671 2.291205 19 1 0 0.957008 0.395259 1.960902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4506149 0.7628675 0.6850914 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 346.3790872764 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.016962 0.003283 -0.000803 Ang= -1.98 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) = 0.353210066730E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.014054579 0.000033366 -0.016533862 2 8 0.003449480 -0.000431249 -0.003005032 3 8 -0.000181002 -0.001814346 -0.000449768 4 6 0.001528286 0.000624050 -0.006106817 5 6 -0.003439084 -0.003024916 0.025979521 6 6 -0.011142144 0.006194722 -0.021970420 7 6 0.000628294 0.004254411 -0.000811039 8 1 -0.000172632 -0.001591601 0.003121947 9 1 0.000387145 0.001336247 -0.005977489 10 1 0.000253270 0.001047095 -0.001415298 11 1 0.000281449 -0.000999233 0.001987930 12 6 0.010809499 0.003939155 -0.017677349 13 6 0.004407283 -0.020599566 0.011952788 14 6 -0.004448639 0.004340195 0.029434684 15 6 -0.046820589 -0.047655885 -0.002378724 16 1 -0.001081857 -0.003126351 -0.003428098 17 1 0.003965306 0.010298320 -0.002569658 18 1 0.026578363 0.046215956 0.010919529 19 1 0.000942992 0.000959631 -0.001072844 ------------------------------------------------------------------- Cartesian Forces: Max 0.047655885 RMS 0.014188604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036747090 RMS 0.009053032 Search for a saddle point. Step number 77 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01746 0.00433 0.01338 0.01577 0.02323 Eigenvalues --- 0.02511 0.02784 0.03002 0.03261 0.03732 Eigenvalues --- 0.04775 0.05973 0.06381 0.08566 0.09073 Eigenvalues --- 0.09537 0.10498 0.10841 0.10916 0.11691 Eigenvalues --- 0.13029 0.14605 0.15133 0.15842 0.16486 Eigenvalues --- 0.16800 0.19219 0.22307 0.23258 0.25114 Eigenvalues --- 0.25715 0.25985 0.26275 0.26443 0.26807 Eigenvalues --- 0.27601 0.28148 0.28902 0.34538 0.38920 Eigenvalues --- 0.39916 0.46663 0.48006 0.51435 0.51633 Eigenvalues --- 0.52534 0.54260 0.65253 0.69304 1.20695 Eigenvalues --- 6.71501 Eigenvectors required to have negative eigenvalues: D2 D5 A26 A28 D35 1 0.55305 0.53755 0.28796 -0.17199 -0.15976 D32 A30 D38 D27 D31 1 -0.14863 0.14681 -0.13128 0.13127 -0.12501 RFO step: Lambda0=1.437370528D-02 Lambda=-2.73199919D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.00708292 RMS(Int)= 0.05805552 Iteration 2 RMS(Cart)= 0.00394506 RMS(Int)= 0.05445532 Iteration 3 RMS(Cart)= 0.00340970 RMS(Int)= 0.05136612 Iteration 4 RMS(Cart)= 0.00296543 RMS(Int)= 0.04869802 Iteration 5 RMS(Cart)= 0.00261219 RMS(Int)= 0.04636083 Iteration 6 RMS(Cart)= 0.00232443 RMS(Int)= 0.04428983 Iteration 7 RMS(Cart)= 0.00208526 RMS(Int)= 0.04243678 Iteration 8 RMS(Cart)= 0.00188290 RMS(Int)= 0.04076436 Iteration 9 RMS(Cart)= 0.00170878 RMS(Int)= 0.03924222 Iteration 10 RMS(Cart)= 0.00155612 RMS(Int)= 0.03784288 Iteration 11 RMS(Cart)= 0.00141867 RMS(Int)= 0.03653217 Iteration 12 RMS(Cart)= 0.00128774 RMS(Int)= 0.03519210 Iteration 13 RMS(Cart)= 0.00112813 RMS(Int)= 0.46083460 Iteration 14 RMS(Cart)= 0.05470733 RMS(Int)= 0.45384820 Iteration 15 RMS(Cart)= 0.00173559 RMS(Int)= 0.42502599 Iteration 16 RMS(Cart)= 0.00062424 RMS(Int)= 0.39547089 Iteration 17 RMS(Cart)= 0.00085568 RMS(Int)= 0.37181949 Iteration 18 RMS(Cart)= 0.00032372 RMS(Int)= 0.36720473 Iteration 19 RMS(Cart)= 0.00021702 RMS(Int)= 0.36436657 Iteration 20 RMS(Cart)= 0.00019823 RMS(Int)= 0.36184775 Iteration 21 RMS(Cart)= 0.00019249 RMS(Int)= 0.35944724 Iteration 22 RMS(Cart)= 0.00019148 RMS(Int)= 0.35709054 Iteration 23 RMS(Cart)= 0.00019290 RMS(Int)= 0.35473389 Iteration 24 RMS(Cart)= 0.00019572 RMS(Int)= 0.35233814 Iteration 25 RMS(Cart)= 0.00020077 RMS(Int)= 0.34984797 Iteration 26 RMS(Cart)= 0.00020622 RMS(Int)= 0.34715952 Iteration 27 RMS(Cart)= 0.00021425 RMS(Int)= 0.34395659 Iteration 28 RMS(Cart)= 0.00022721 RMS(Int)= 0.33762362 Iteration 29 RMS(Cart)= 0.00026614 RMS(Int)= 0.13363528 Iteration 30 RMS(Cart)= 0.00249203 RMS(Int)= 0.33855848 Iteration 31 RMS(Cart)= 0.00041096 RMS(Int)= 0.33615545 Iteration 32 RMS(Cart)= 0.00040434 RMS(Int)= 0.33367025 Iteration 33 RMS(Cart)= 0.00040020 RMS(Int)= 0.33102367 Iteration 34 RMS(Cart)= 0.00039867 RMS(Int)= 0.32800843 Iteration 35 RMS(Cart)= 0.00040222 RMS(Int)= 0.32360345 Iteration 36 RMS(Cart)= 0.00042107 RMS(Int)= 0.14314531 Iteration 37 RMS(Cart)= 0.00247318 RMS(Int)= 0.32904608 Iteration 38 RMS(Cart)= 0.00050343 RMS(Int)= 0.32655713 Iteration 39 RMS(Cart)= 0.00049411 RMS(Int)= 0.32390895 Iteration 40 RMS(Cart)= 0.00048803 RMS(Int)= 0.32090260 Iteration 41 RMS(Cart)= 0.00048724 RMS(Int)= 0.31659895 Iteration 42 RMS(Cart)= 0.00050169 RMS(Int)= 0.14851824 Iteration 43 RMS(Cart)= 0.00245769 RMS(Int)= 0.32364943 Iteration 44 RMS(Cart)= 0.00055752 RMS(Int)= 0.32109167 Iteration 45 RMS(Cart)= 0.00054649 RMS(Int)= 0.31830282 Iteration 46 RMS(Cart)= 0.00053975 RMS(Int)= 0.31490346 Iteration 47 RMS(Cart)= 0.00054123 RMS(Int)= 0.30682399 Iteration 48 RMS(Cart)= 0.00059678 RMS(Int)= 0.16465619 Iteration 49 RMS(Cart)= 0.00240289 RMS(Int)= 0.30712725 Iteration 50 RMS(Cart)= 0.00071464 RMS(Int)= 0.30409685 Iteration 51 RMS(Cart)= 0.00070190 RMS(Int)= 0.29975320 Iteration 52 RMS(Cart)= 0.00070626 RMS(Int)= 0.16506568 Iteration 53 RMS(Cart)= 0.00238127 RMS(Int)= 0.30700498 Iteration 54 RMS(Cart)= 0.00073332 RMS(Int)= 0.30412230 Iteration 55 RMS(Cart)= 0.00071802 RMS(Int)= 0.30042889 Iteration 56 RMS(Cart)= 0.00071330 RMS(Int)= 0.27966862 Iteration 57 RMS(Cart)= 0.00091013 RMS(Int)= 0.19233447 Iteration 58 RMS(Cart)= 0.00218813 RMS(Int)= 0.27861443 Iteration 59 RMS(Cart)= 0.00101496 RMS(Int)= 0.27085185 Iteration 60 RMS(Cart)= 0.00103726 RMS(Int)= 0.20038529 Iteration 61 RMS(Cart)= 0.00208418 RMS(Int)= 0.27077524 Iteration 62 RMS(Cart)= 0.00111067 RMS(Int)= 0.26099379 Iteration 63 RMS(Cart)= 0.00114497 RMS(Int)= 0.21055099 Iteration 64 RMS(Cart)= 0.00196286 RMS(Int)= 0.26004105 Iteration 65 RMS(Cart)= 0.00121396 RMS(Int)= 0.19526463 Iteration 66 RMS(Cart)= 0.00210739 RMS(Int)= 0.27675405 Iteration 67 RMS(Cart)= 0.00108057 RMS(Int)= 0.27252111 Iteration 68 RMS(Cart)= 0.00105716 RMS(Int)= 0.18834476 Iteration 69 RMS(Cart)= 0.00218577 RMS(Int)= 0.28365743 Iteration 70 RMS(Cart)= 0.00100041 RMS(Int)= 0.27986018 Iteration 71 RMS(Cart)= 0.00097816 RMS(Int)= 0.24410983 Iteration 72 RMS(Cart)= 0.00130695 RMS(Int)= 0.22793942 Iteration 73 RMS(Cart)= 0.00173652 RMS(Int)= 0.23923825 Iteration 74 RMS(Cart)= 0.00138503 RMS(Int)= 0.23186550 Iteration 75 RMS(Cart)= 0.00165327 RMS(Int)= 0.23797861 Iteration 76 RMS(Cart)= 0.00141529 RMS(Int)= 0.23197421 Iteration 77 RMS(Cart)= 0.00163773 RMS(Int)= 0.23885962 Iteration 78 RMS(Cart)= 0.00142279 RMS(Int)= 0.22908067 Iteration 79 RMS(Cart)= 0.00166766 RMS(Int)= 0.24234968 Iteration 80 RMS(Cart)= 0.00140712 RMS(Int)= 0.21714544 Iteration 81 RMS(Cart)= 0.00182624 RMS(Int)= 0.25476556 Iteration 82 RMS(Cart)= 0.00130968 RMS(Int)= 0.24526269 Iteration 83 RMS(Cart)= 0.00131360 RMS(Int)= 0.22622507 Iteration 84 RMS(Cart)= 0.00174489 RMS(Int)= 0.24343391 Iteration 85 RMS(Cart)= 0.00136478 RMS(Int)= 0.22627266 Iteration 86 RMS(Cart)= 0.00171972 RMS(Int)= 0.24482445 Iteration 87 RMS(Cart)= 0.00137612 RMS(Int)= 0.21900600 Iteration 88 RMS(Cart)= 0.00180426 RMS(Int)= 0.25280155 Iteration 89 RMS(Cart)= 0.00132414 RMS(Int)= 0.23947737 Iteration 90 RMS(Cart)= 0.00135976 RMS(Int)= 0.23228297 Iteration 91 RMS(Cart)= 0.00166356 RMS(Int)= 0.23569961 Iteration 92 RMS(Cart)= 0.00141986 RMS(Int)= 0.23531151 Iteration 93 RMS(Cart)= 0.00160180 RMS(Int)= 0.23440283 Iteration 94 RMS(Cart)= 0.00144393 RMS(Int)= 0.23589268 Iteration 95 RMS(Cart)= 0.00158283 RMS(Int)= 0.23457722 Iteration 96 RMS(Cart)= 0.00145214 RMS(Int)= 0.23487784 Iteration 97 RMS(Cart)= 0.00158997 RMS(Int)= 0.23607913 Iteration 98 RMS(Cart)= 0.00144861 RMS(Int)= 0.23198133 Iteration 99 RMS(Cart)= 0.00162496 RMS(Int)= 0.23938611 Iteration100 RMS(Cart)= 0.00143087 RMS(Int)= 0.22446012 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00645904 RMS(Int)= 0.05220044 Iteration 2 RMS(Cart)= 0.00318935 RMS(Int)= 0.04930587 Iteration 3 RMS(Cart)= 0.00278441 RMS(Int)= 0.04679534 Iteration 4 RMS(Cart)= 0.00246171 RMS(Int)= 0.04458847 Iteration 5 RMS(Cart)= 0.00219861 RMS(Int)= 0.04262731 Iteration 6 RMS(Cart)= 0.00198012 RMS(Int)= 0.04086872 Iteration 7 RMS(Cart)= 0.00179586 RMS(Int)= 0.03927971 Iteration 8 RMS(Cart)= 0.00163845 RMS(Int)= 0.03783448 Iteration 9 RMS(Cart)= 0.00150244 RMS(Int)= 0.03651244 Iteration 10 RMS(Cart)= 0.00138373 RMS(Int)= 0.03529689 Iteration 11 RMS(Cart)= 0.00127915 RMS(Int)= 0.03417398 Iteration 12 RMS(Cart)= 0.00118619 RMS(Int)= 0.03313200 Iteration 13 RMS(Cart)= 0.00110279 RMS(Int)= 0.03216060 Iteration 14 RMS(Cart)= 0.00102713 RMS(Int)= 0.03124994 Iteration 15 RMS(Cart)= 0.00095747 RMS(Int)= 0.03038848 Iteration 16 RMS(Cart)= 0.00089154 RMS(Int)= 0.02955399 Iteration 17 RMS(Cart)= 0.00082433 RMS(Int)= 0.02858160 Iteration 18 RMS(Cart)= 0.00071550 RMS(Int)= 0.46307997 Iteration 19 RMS(Cart)= 0.04482760 RMS(Int)= 0.45605917 Iteration 20 RMS(Cart)= 0.00118081 RMS(Int)= 0.42715307 Iteration 21 RMS(Cart)= 0.00049844 RMS(Int)= 0.39763485 Iteration 22 RMS(Cart)= 0.00067770 RMS(Int)= 0.37469316 Iteration 23 RMS(Cart)= 0.00023239 RMS(Int)= 0.37066061 Iteration 24 RMS(Cart)= 0.00017097 RMS(Int)= 0.36788651 Iteration 25 RMS(Cart)= 0.00015806 RMS(Int)= 0.36538851 Iteration 26 RMS(Cart)= 0.00015435 RMS(Int)= 0.36299528 Iteration 27 RMS(Cart)= 0.00015392 RMS(Int)= 0.36063893 Iteration 28 RMS(Cart)= 0.00015530 RMS(Int)= 0.35827720 Iteration 29 RMS(Cart)= 0.00015797 RMS(Int)= 0.35586979 Iteration 30 RMS(Cart)= 0.00016179 RMS(Int)= 0.35335822 Iteration 31 RMS(Cart)= 0.00016691 RMS(Int)= 0.35062158 Iteration 32 RMS(Cart)= 0.00017361 RMS(Int)= 0.34726766 Iteration 33 RMS(Cart)= 0.00018515 RMS(Int)= 0.33834906 Iteration 34 RMS(Cart)= 0.00023775 RMS(Int)= 0.13305611 Iteration 35 RMS(Cart)= 0.00205724 RMS(Int)= 0.33862125 Iteration 36 RMS(Cart)= 0.00035922 RMS(Int)= 0.33618169 Iteration 37 RMS(Cart)= 0.00035322 RMS(Int)= 0.33363083 Iteration 38 RMS(Cart)= 0.00034966 RMS(Int)= 0.33085134 Iteration 39 RMS(Cart)= 0.00034852 RMS(Int)= 0.32746358 Iteration 40 RMS(Cart)= 0.00035375 RMS(Int)= 0.31929723 Iteration 41 RMS(Cart)= 0.00040203 RMS(Int)= 0.15183943 Iteration 42 RMS(Cart)= 0.00202131 RMS(Int)= 0.31964399 Iteration 43 RMS(Cart)= 0.00050715 RMS(Int)= 0.31689514 Iteration 44 RMS(Cart)= 0.00049766 RMS(Int)= 0.31363547 Iteration 45 RMS(Cart)= 0.00049430 RMS(Int)= 0.30759296 Iteration 46 RMS(Cart)= 0.00051816 RMS(Int)= 0.16267407 Iteration 47 RMS(Cart)= 0.00197213 RMS(Int)= 0.30878333 Iteration 48 RMS(Cart)= 0.00060474 RMS(Int)= 0.30576498 Iteration 49 RMS(Cart)= 0.00059284 RMS(Int)= 0.30150039 Iteration 50 RMS(Cart)= 0.00059402 RMS(Int)= 0.16129752 Iteration 51 RMS(Cart)= 0.00196680 RMS(Int)= 0.31038094 Iteration 52 RMS(Cart)= 0.00060161 RMS(Int)= 0.30751717 Iteration 53 RMS(Cart)= 0.00058799 RMS(Int)= 0.30390229 Iteration 54 RMS(Cart)= 0.00058314 RMS(Int)= 0.28969526 Iteration 55 RMS(Cart)= 0.00068122 RMS(Int)= 0.18179003 Iteration 56 RMS(Cart)= 0.00186076 RMS(Int)= 0.28907429 Iteration 57 RMS(Cart)= 0.00076916 RMS(Int)= 0.28420102 Iteration 58 RMS(Cart)= 0.00076476 RMS(Int)= 0.18386664 Iteration 59 RMS(Cart)= 0.00182404 RMS(Int)= 0.28756561 Iteration 60 RMS(Cart)= 0.00080389 RMS(Int)= 0.28359439 Iteration 61 RMS(Cart)= 0.00078821 RMS(Int)= 0.13903323 Iteration 62 RMS(Cart)= 0.00203783 RMS(Int)= 0.33278387 Iteration 63 RMS(Cart)= 0.00041408 RMS(Int)= 0.33030944 Iteration 64 RMS(Cart)= 0.00040610 RMS(Int)= 0.32769380 Iteration 65 RMS(Cart)= 0.00040013 RMS(Int)= 0.32477272 Iteration 66 RMS(Cart)= 0.00039811 RMS(Int)= 0.32087976 Iteration 67 RMS(Cart)= 0.00040612 RMS(Int)= 0.10153350 Iteration 68 RMS(Cart)= 0.00202479 RMS(Int)= 0.37050577 Iteration 69 RMS(Cart)= 0.00020635 RMS(Int)= 0.36761613 Iteration 70 RMS(Cart)= 0.00018566 RMS(Int)= 0.36505866 Iteration 71 RMS(Cart)= 0.00017765 RMS(Int)= 0.36263413 Iteration 72 RMS(Cart)= 0.00017444 RMS(Int)= 0.36026654 Iteration 73 RMS(Cart)= 0.00017372 RMS(Int)= 0.35791272 Iteration 74 RMS(Cart)= 0.00017459 RMS(Int)= 0.35553739 Iteration 75 RMS(Cart)= 0.00017673 RMS(Int)= 0.35309866 Iteration 76 RMS(Cart)= 0.00018013 RMS(Int)= 0.35052635 Iteration 77 RMS(Cart)= 0.00018549 RMS(Int)= 0.34765332 Iteration 78 RMS(Cart)= 0.00019214 RMS(Int)= 0.34379987 Iteration 79 RMS(Cart)= 0.00020690 RMS(Int)= 0.10261631 Iteration 80 RMS(Cart)= 0.00202624 RMS(Int)= 0.36941501 Iteration 81 RMS(Cart)= 0.00020458 RMS(Int)= 0.36665714 Iteration 82 RMS(Cart)= 0.00018903 RMS(Int)= 0.36414711 Iteration 83 RMS(Cart)= 0.00018145 RMS(Int)= 0.36174159 Iteration 84 RMS(Cart)= 0.00017869 RMS(Int)= 0.35938050 Iteration 85 RMS(Cart)= 0.00017809 RMS(Int)= 0.35702505 Iteration 86 RMS(Cart)= 0.00017901 RMS(Int)= 0.35464042 Iteration 87 RMS(Cart)= 0.00018118 RMS(Int)= 0.35218182 Iteration 88 RMS(Cart)= 0.00018465 RMS(Int)= 0.34956898 Iteration 89 RMS(Cart)= 0.00018997 RMS(Int)= 0.34659563 Iteration 90 RMS(Cart)= 0.00019756 RMS(Int)= 0.34224849 Iteration 91 RMS(Cart)= 0.00021742 RMS(Int)= 0.12456589 Iteration 92 RMS(Cart)= 0.00205122 RMS(Int)= 0.34728453 Iteration 93 RMS(Cart)= 0.00030556 RMS(Int)= 0.34491821 Iteration 94 RMS(Cart)= 0.00030022 RMS(Int)= 0.34250922 Iteration 95 RMS(Cart)= 0.00029668 RMS(Int)= 0.34001373 Iteration 96 RMS(Cart)= 0.00029499 RMS(Int)= 0.33734553 Iteration 97 RMS(Cart)= 0.00029605 RMS(Int)= 0.33426826 Iteration 98 RMS(Cart)= 0.00030074 RMS(Int)= 0.32945916 Iteration 99 RMS(Cart)= 0.00031954 RMS(Int)= 0.13917361 Iteration100 RMS(Cart)= 0.00204387 RMS(Int)= 0.33255459 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00577975 RMS(Int)= 0.04639645 Iteration 2 RMS(Cart)= 0.00250237 RMS(Int)= 0.04413639 Iteration 3 RMS(Cart)= 0.00222433 RMS(Int)= 0.04213737 Iteration 4 RMS(Cart)= 0.00199609 RMS(Int)= 0.04035147 Iteration 5 RMS(Cart)= 0.00180552 RMS(Int)= 0.03874259 Iteration 6 RMS(Cart)= 0.00164412 RMS(Int)= 0.03728292 Iteration 7 RMS(Cart)= 0.00150579 RMS(Int)= 0.03595053 Iteration 8 RMS(Cart)= 0.00138600 RMS(Int)= 0.03472787 Iteration 9 RMS(Cart)= 0.00128134 RMS(Int)= 0.03360067 Iteration 10 RMS(Cart)= 0.00118917 RMS(Int)= 0.03255718 Iteration 11 RMS(Cart)= 0.00110745 RMS(Int)= 0.03158760 Iteration 12 RMS(Cart)= 0.00103452 RMS(Int)= 0.03068369 Iteration 13 RMS(Cart)= 0.00096908 RMS(Int)= 0.02983845 Iteration 14 RMS(Cart)= 0.00091005 RMS(Int)= 0.02904587 Iteration 15 RMS(Cart)= 0.00085655 RMS(Int)= 0.02830077 Iteration 16 RMS(Cart)= 0.00080784 RMS(Int)= 0.02759863 Iteration 17 RMS(Cart)= 0.00076330 RMS(Int)= 0.02693548 Iteration 18 RMS(Cart)= 0.00072239 RMS(Int)= 0.02630777 Iteration 19 RMS(Cart)= 0.00068466 RMS(Int)= 0.02571232 Iteration 20 RMS(Cart)= 0.00064970 RMS(Int)= 0.02514616 Iteration 21 RMS(Cart)= 0.00061711 RMS(Int)= 0.02460639 Iteration 22 RMS(Cart)= 0.00058651 RMS(Int)= 0.02408987 Iteration 23 RMS(Cart)= 0.00055747 RMS(Int)= 0.02359237 Iteration 24 RMS(Cart)= 0.00052931 RMS(Int)= 0.02310533 Iteration 25 RMS(Cart)= 0.00050059 RMS(Int)= 0.02258743 Iteration 26 RMS(Cart)= 0.00046380 RMS(Int)= 0.46375759 Iteration 27 RMS(Cart)= 0.03517578 RMS(Int)= 0.45945098 Iteration 28 RMS(Cart)= 0.00074889 RMS(Int)= 0.43066267 Iteration 29 RMS(Cart)= 0.00036390 RMS(Int)= 0.40108373 Iteration 30 RMS(Cart)= 0.00050128 RMS(Int)= 0.37827566 Iteration 31 RMS(Cart)= 0.00016467 RMS(Int)= 0.37451398 Iteration 32 RMS(Cart)= 0.00012670 RMS(Int)= 0.37177589 Iteration 33 RMS(Cart)= 0.00011827 RMS(Int)= 0.36929063 Iteration 34 RMS(Cart)= 0.00011577 RMS(Int)= 0.36690206 Iteration 35 RMS(Cart)= 0.00011579 RMS(Int)= 0.36454546 Iteration 36 RMS(Cart)= 0.00011700 RMS(Int)= 0.36217962 Iteration 37 RMS(Cart)= 0.00011916 RMS(Int)= 0.35976287 Iteration 38 RMS(Cart)= 0.00012219 RMS(Int)= 0.35723279 Iteration 39 RMS(Cart)= 0.00012625 RMS(Int)= 0.35445428 Iteration 40 RMS(Cart)= 0.00013170 RMS(Int)= 0.35095267 Iteration 41 RMS(Cart)= 0.00014147 RMS(Int)= 0.33583150 Iteration 42 RMS(Cart)= 0.00021971 RMS(Int)= 0.13550641 Iteration 43 RMS(Cart)= 0.00161609 RMS(Int)= 0.33571700 Iteration 44 RMS(Cart)= 0.00031438 RMS(Int)= 0.33319870 Iteration 45 RMS(Cart)= 0.00030859 RMS(Int)= 0.33049716 Iteration 46 RMS(Cart)= 0.00030569 RMS(Int)= 0.32735622 Iteration 47 RMS(Cart)= 0.00030567 RMS(Int)= 0.32224472 Iteration 48 RMS(Cart)= 0.00032025 RMS(Int)= 0.14663428 Iteration 49 RMS(Cart)= 0.00159041 RMS(Int)= 0.32465845 Iteration 50 RMS(Cart)= 0.00038918 RMS(Int)= 0.32199958 Iteration 51 RMS(Cart)= 0.00038097 RMS(Int)= 0.31898744 Iteration 52 RMS(Cart)= 0.00037645 RMS(Int)= 0.31471945 Iteration 53 RMS(Cart)= 0.00038181 RMS(Int)= 0.14842948 Iteration 54 RMS(Cart)= 0.00158123 RMS(Int)= 0.32294784 Iteration 55 RMS(Cart)= 0.00040461 RMS(Int)= 0.32028703 Iteration 56 RMS(Cart)= 0.00039556 RMS(Int)= 0.31727217 Iteration 57 RMS(Cart)= 0.00039025 RMS(Int)= 0.31299865 Iteration 58 RMS(Cart)= 0.00039495 RMS(Int)= 0.15015444 Iteration 59 RMS(Cart)= 0.00157649 RMS(Int)= 0.32121648 Iteration 60 RMS(Cart)= 0.00041610 RMS(Int)= 0.31852494 Iteration 61 RMS(Cart)= 0.00040670 RMS(Int)= 0.31543285 Iteration 62 RMS(Cart)= 0.00040139 RMS(Int)= 0.31073904 Iteration 63 RMS(Cart)= 0.00040868 RMS(Int)= 0.15657296 Iteration 64 RMS(Cart)= 0.00155877 RMS(Int)= 0.31471025 Iteration 65 RMS(Cart)= 0.00045742 RMS(Int)= 0.31185762 Iteration 66 RMS(Cart)= 0.00044709 RMS(Int)= 0.30828611 Iteration 67 RMS(Cart)= 0.00044329 RMS(Int)= 0.29612929 Iteration 68 RMS(Cart)= 0.00050413 RMS(Int)= 0.17495237 Iteration 69 RMS(Cart)= 0.00148940 RMS(Int)= 0.29572705 Iteration 70 RMS(Cart)= 0.00057479 RMS(Int)= 0.29155508 Iteration 71 RMS(Cart)= 0.00056739 RMS(Int)= 0.16693634 Iteration 72 RMS(Cart)= 0.00151163 RMS(Int)= 0.30440979 Iteration 73 RMS(Cart)= 0.00053416 RMS(Int)= 0.30132889 Iteration 74 RMS(Cart)= 0.00052102 RMS(Int)= 0.29677278 Iteration 75 RMS(Cart)= 0.00052027 RMS(Int)= 0.16936496 Iteration 76 RMS(Cart)= 0.00150152 RMS(Int)= 0.30188313 Iteration 77 RMS(Cart)= 0.00054826 RMS(Int)= 0.29865041 Iteration 78 RMS(Cart)= 0.00053539 RMS(Int)= 0.29305443 Iteration 79 RMS(Cart)= 0.00054156 RMS(Int)= 0.17632825 Iteration 80 RMS(Cart)= 0.00147013 RMS(Int)= 0.29469510 Iteration 81 RMS(Cart)= 0.00059239 RMS(Int)= 0.29091566 Iteration 82 RMS(Cart)= 0.00058071 RMS(Int)= 0.25967860 Iteration 83 RMS(Cart)= 0.00076462 RMS(Int)= 0.21165554 Iteration 84 RMS(Cart)= 0.00122320 RMS(Int)= 0.25694764 Iteration 85 RMS(Cart)= 0.00081703 RMS(Int)= 0.21152169 Iteration 86 RMS(Cart)= 0.00119774 RMS(Int)= 0.25920162 Iteration 87 RMS(Cart)= 0.00082881 RMS(Int)= 0.22505479 Iteration 88 RMS(Cart)= 0.00095555 RMS(Int)= 0.24627704 Iteration 89 RMS(Cart)= 0.00089869 RMS(Int)= 0.11052067 Iteration 90 RMS(Cart)= 0.00160610 RMS(Int)= 0.36103030 Iteration 91 RMS(Cart)= 0.00019301 RMS(Int)= 0.35866267 Iteration 92 RMS(Cart)= 0.00018860 RMS(Int)= 0.35630787 Iteration 93 RMS(Cart)= 0.00018583 RMS(Int)= 0.35393926 Iteration 94 RMS(Cart)= 0.00018436 RMS(Int)= 0.35152508 Iteration 95 RMS(Cart)= 0.00018415 RMS(Int)= 0.34901594 Iteration 96 RMS(Cart)= 0.00018495 RMS(Int)= 0.34631186 Iteration 97 RMS(Cart)= 0.00018744 RMS(Int)= 0.34311778 Iteration 98 RMS(Cart)= 0.00019334 RMS(Int)= 0.33725669 Iteration 99 RMS(Cart)= 0.00021580 RMS(Int)= 0.13278755 Iteration100 RMS(Cart)= 0.00161402 RMS(Int)= 0.33855599 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00505728 RMS(Int)= 0.04062596 Iteration 2 RMS(Cart)= 0.00191531 RMS(Int)= 0.03890209 Iteration 3 RMS(Cart)= 0.00172966 RMS(Int)= 0.03735093 Iteration 4 RMS(Cart)= 0.00157323 RMS(Int)= 0.03594474 Iteration 5 RMS(Cart)= 0.00143973 RMS(Int)= 0.03466180 Iteration 6 RMS(Cart)= 0.00132455 RMS(Int)= 0.03348486 Iteration 7 RMS(Cart)= 0.00122423 RMS(Int)= 0.03239992 Iteration 8 RMS(Cart)= 0.00113614 RMS(Int)= 0.03139554 Iteration 9 RMS(Cart)= 0.00105823 RMS(Int)= 0.03046218 Iteration 10 RMS(Cart)= 0.00098887 RMS(Int)= 0.02959189 Iteration 11 RMS(Cart)= 0.00092677 RMS(Int)= 0.02877790 Iteration 12 RMS(Cart)= 0.00087089 RMS(Int)= 0.02801445 Iteration 13 RMS(Cart)= 0.00082037 RMS(Int)= 0.02729659 Iteration 14 RMS(Cart)= 0.00077450 RMS(Int)= 0.02662001 Iteration 15 RMS(Cart)= 0.00073269 RMS(Int)= 0.02598099 Iteration 16 RMS(Cart)= 0.00069444 RMS(Int)= 0.02537624 Iteration 17 RMS(Cart)= 0.00065934 RMS(Int)= 0.02480287 Iteration 18 RMS(Cart)= 0.00062702 RMS(Int)= 0.02425833 Iteration 19 RMS(Cart)= 0.00059719 RMS(Int)= 0.02374035 Iteration 20 RMS(Cart)= 0.00056958 RMS(Int)= 0.02324690 Iteration 21 RMS(Cart)= 0.00054396 RMS(Int)= 0.02277617 Iteration 22 RMS(Cart)= 0.00052014 RMS(Int)= 0.02232651 Iteration 23 RMS(Cart)= 0.00049793 RMS(Int)= 0.02189646 Iteration 24 RMS(Cart)= 0.00047719 RMS(Int)= 0.02148467 Iteration 25 RMS(Cart)= 0.00045777 RMS(Int)= 0.02108994 Iteration 26 RMS(Cart)= 0.00043957 RMS(Int)= 0.02071116 Iteration 27 RMS(Cart)= 0.00042247 RMS(Int)= 0.02034731 Iteration 28 RMS(Cart)= 0.00040639 RMS(Int)= 0.01999748 Iteration 29 RMS(Cart)= 0.00039122 RMS(Int)= 0.01966080 Iteration 30 RMS(Cart)= 0.00037690 RMS(Int)= 0.01933649 Iteration 31 RMS(Cart)= 0.00036336 RMS(Int)= 0.01902382 Iteration 32 RMS(Cart)= 0.00035053 RMS(Int)= 0.01872210 Iteration 33 RMS(Cart)= 0.00033835 RMS(Int)= 0.01843069 Iteration 34 RMS(Cart)= 0.00032676 RMS(Int)= 0.01814895 Iteration 35 RMS(Cart)= 0.00031572 RMS(Int)= 0.01787630 Iteration 36 RMS(Cart)= 0.00030516 RMS(Int)= 0.01761209 Iteration 37 RMS(Cart)= 0.00029504 RMS(Int)= 0.01735567 Iteration 38 RMS(Cart)= 0.00028527 RMS(Int)= 0.01710620 Iteration 39 RMS(Cart)= 0.00027578 RMS(Int)= 0.01686246 Iteration 40 RMS(Cart)= 0.00026643 RMS(Int)= 0.01662202 Iteration 41 RMS(Cart)= 0.00025693 RMS(Int)= 0.01637701 Iteration 42 RMS(Cart)= 0.00024626 RMS(Int)= 0.01599688 Iteration 43 RMS(Cart)= 0.00021773 RMS(Int)= 0.46622845 Iteration 44 RMS(Cart)= 0.02528050 RMS(Int)= 0.46128023 Iteration 45 RMS(Cart)= 0.00040096 RMS(Int)= 0.43240806 Iteration 46 RMS(Cart)= 0.00022773 RMS(Int)= 0.40283093 Iteration 47 RMS(Cart)= 0.00032310 RMS(Int)= 0.38131518 Iteration 48 RMS(Cart)= 0.00009588 RMS(Int)= 0.37811256 Iteration 49 RMS(Cart)= 0.00008188 RMS(Int)= 0.37549284 Iteration 50 RMS(Cart)= 0.00007823 RMS(Int)= 0.37305128 Iteration 51 RMS(Cart)= 0.00007733 RMS(Int)= 0.37067879 Iteration 52 RMS(Cart)= 0.00007776 RMS(Int)= 0.36832229 Iteration 53 RMS(Cart)= 0.00007893 RMS(Int)= 0.36594166 Iteration 54 RMS(Cart)= 0.00008071 RMS(Int)= 0.36348985 Iteration 55 RMS(Cart)= 0.00008309 RMS(Int)= 0.36088552 Iteration 56 RMS(Cart)= 0.00008640 RMS(Int)= 0.35792091 Iteration 57 RMS(Cart)= 0.00010061 RMS(Int)= 0.35291481 Iteration 58 RMS(Cart)= 0.00010194 RMS(Int)= 0.11530872 Iteration 59 RMS(Cart)= 0.00117346 RMS(Int)= 0.35587393 Iteration 60 RMS(Cart)= 0.00016553 RMS(Int)= 0.35351231 Iteration 61 RMS(Cart)= 0.00016204 RMS(Int)= 0.35112118 Iteration 62 RMS(Cart)= 0.00015964 RMS(Int)= 0.34866511 Iteration 63 RMS(Cart)= 0.00015818 RMS(Int)= 0.34608110 Iteration 64 RMS(Cart)= 0.00015788 RMS(Int)= 0.34322164 Iteration 65 RMS(Cart)= 0.00015964 RMS(Int)= 0.33952412 Iteration 66 RMS(Cart)= 0.00016399 RMS(Int)= 0.30694289 Iteration 67 RMS(Cart)= 0.00026891 RMS(Int)= 0.16420194 Iteration 68 RMS(Cart)= 0.00111691 RMS(Int)= 0.30640858 Iteration 69 RMS(Cart)= 0.00037227 RMS(Int)= 0.30299193 Iteration 70 RMS(Cart)= 0.00036504 RMS(Int)= 0.29519047 Iteration 71 RMS(Cart)= 0.00038181 RMS(Int)= 0.17514656 Iteration 72 RMS(Cart)= 0.00107290 RMS(Int)= 0.29542576 Iteration 73 RMS(Cart)= 0.00042773 RMS(Int)= 0.29134869 Iteration 74 RMS(Cart)= 0.00042027 RMS(Int)= 0.15971598 Iteration 75 RMS(Cart)= 0.00111802 RMS(Int)= 0.31141926 Iteration 76 RMS(Cart)= 0.00036131 RMS(Int)= 0.30850706 Iteration 77 RMS(Cart)= 0.00035188 RMS(Int)= 0.30473454 Iteration 78 RMS(Cart)= 0.00034794 RMS(Int)= 0.27083084 Iteration 79 RMS(Cart)= 0.00050081 RMS(Int)= 0.20028554 Iteration 80 RMS(Cart)= 0.00095097 RMS(Int)= 0.26894671 Iteration 81 RMS(Cart)= 0.00054202 RMS(Int)= 0.18942371 Iteration 82 RMS(Cart)= 0.00098892 RMS(Int)= 0.28161989 Iteration 83 RMS(Cart)= 0.00050858 RMS(Int)= 0.27730117 Iteration 84 RMS(Cart)= 0.00049575 RMS(Int)= 0.18475228 Iteration 85 RMS(Cart)= 0.00101492 RMS(Int)= 0.28626186 Iteration 86 RMS(Cart)= 0.00048490 RMS(Int)= 0.28222987 Iteration 87 RMS(Cart)= 0.00047263 RMS(Int)= 0.15912890 Iteration 88 RMS(Cart)= 0.00111944 RMS(Int)= 0.31202115 Iteration 89 RMS(Cart)= 0.00035883 RMS(Int)= 0.30913034 Iteration 90 RMS(Cart)= 0.00034941 RMS(Int)= 0.30543793 Iteration 91 RMS(Cart)= 0.00034520 RMS(Int)= 0.28592843 Iteration 92 RMS(Cart)= 0.00042533 RMS(Int)= 0.18509087 Iteration 93 RMS(Cart)= 0.00103268 RMS(Int)= 0.28494627 Iteration 94 RMS(Cart)= 0.00047227 RMS(Int)= 0.27779576 Iteration 95 RMS(Cart)= 0.00047678 RMS(Int)= 0.19230635 Iteration 96 RMS(Cart)= 0.00098714 RMS(Int)= 0.27803412 Iteration 97 RMS(Cart)= 0.00051103 RMS(Int)= 0.27046192 Iteration 98 RMS(Cart)= 0.00051371 RMS(Int)= 0.19975652 Iteration 99 RMS(Cart)= 0.00094487 RMS(Int)= 0.27035592 Iteration100 RMS(Cart)= 0.00054435 RMS(Int)= 0.25149149 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00433481 RMS(Int)= 0.03484596 Iteration 2 RMS(Cart)= 0.00142968 RMS(Int)= 0.03356222 Iteration 3 RMS(Cart)= 0.00130771 RMS(Int)= 0.03239102 Iteration 4 RMS(Cart)= 0.00120280 RMS(Int)= 0.03131635 Iteration 5 RMS(Cart)= 0.00111166 RMS(Int)= 0.03032533 Iteration 6 RMS(Cart)= 0.00103180 RMS(Int)= 0.02940740 Iteration 7 RMS(Cart)= 0.00096130 RMS(Int)= 0.02855387 Iteration 8 RMS(Cart)= 0.00089864 RMS(Int)= 0.02775745 Iteration 9 RMS(Cart)= 0.00084262 RMS(Int)= 0.02701198 Iteration 10 RMS(Cart)= 0.00079225 RMS(Int)= 0.02631222 Iteration 11 RMS(Cart)= 0.00074675 RMS(Int)= 0.02565367 Iteration 12 RMS(Cart)= 0.00070547 RMS(Int)= 0.02503246 Iteration 13 RMS(Cart)= 0.00066787 RMS(Int)= 0.02444519 Iteration 14 RMS(Cart)= 0.00063349 RMS(Int)= 0.02388890 Iteration 15 RMS(Cart)= 0.00060195 RMS(Int)= 0.02336100 Iteration 16 RMS(Cart)= 0.00057292 RMS(Int)= 0.02285917 Iteration 17 RMS(Cart)= 0.00054614 RMS(Int)= 0.02238137 Iteration 18 RMS(Cart)= 0.00052135 RMS(Int)= 0.02192577 Iteration 19 RMS(Cart)= 0.00049836 RMS(Int)= 0.02149075 Iteration 20 RMS(Cart)= 0.00047697 RMS(Int)= 0.02107483 Iteration 21 RMS(Cart)= 0.00045705 RMS(Int)= 0.02067669 Iteration 22 RMS(Cart)= 0.00043845 RMS(Int)= 0.02029512 Iteration 23 RMS(Cart)= 0.00042104 RMS(Int)= 0.01992905 Iteration 24 RMS(Cart)= 0.00040473 RMS(Int)= 0.01957748 Iteration 25 RMS(Cart)= 0.00038941 RMS(Int)= 0.01923952 Iteration 26 RMS(Cart)= 0.00037501 RMS(Int)= 0.01891432 Iteration 27 RMS(Cart)= 0.00036145 RMS(Int)= 0.01860115 Iteration 28 RMS(Cart)= 0.00034867 RMS(Int)= 0.01829930 Iteration 29 RMS(Cart)= 0.00033659 RMS(Int)= 0.01800812 Iteration 30 RMS(Cart)= 0.00032517 RMS(Int)= 0.01772705 Iteration 31 RMS(Cart)= 0.00031435 RMS(Int)= 0.01745551 Iteration 32 RMS(Cart)= 0.00030410 RMS(Int)= 0.01719302 Iteration 33 RMS(Cart)= 0.00029438 RMS(Int)= 0.01693909 Iteration 34 RMS(Cart)= 0.00028513 RMS(Int)= 0.01669330 Iteration 35 RMS(Cart)= 0.00027635 RMS(Int)= 0.01645525 Iteration 36 RMS(Cart)= 0.00026798 RMS(Int)= 0.01622454 Iteration 37 RMS(Cart)= 0.00026001 RMS(Int)= 0.01600083 Iteration 38 RMS(Cart)= 0.00025241 RMS(Int)= 0.01578380 Iteration 39 RMS(Cart)= 0.00024515 RMS(Int)= 0.01557312 Iteration 40 RMS(Cart)= 0.00023822 RMS(Int)= 0.01536852 Iteration 41 RMS(Cart)= 0.00023159 RMS(Int)= 0.01516972 Iteration 42 RMS(Cart)= 0.00022525 RMS(Int)= 0.01497646 Iteration 43 RMS(Cart)= 0.00021917 RMS(Int)= 0.01478852 Iteration 44 RMS(Cart)= 0.00021336 RMS(Int)= 0.01460565 Iteration 45 RMS(Cart)= 0.00020778 RMS(Int)= 0.01442766 Iteration 46 RMS(Cart)= 0.00020242 RMS(Int)= 0.01425433 Iteration 47 RMS(Cart)= 0.00019728 RMS(Int)= 0.01408549 Iteration 48 RMS(Cart)= 0.00019234 RMS(Int)= 0.01392095 Iteration 49 RMS(Cart)= 0.00018759 RMS(Int)= 0.01376054 Iteration 50 RMS(Cart)= 0.00018301 RMS(Int)= 0.01360411 Iteration 51 RMS(Cart)= 0.00017862 RMS(Int)= 0.01345149 Iteration 52 RMS(Cart)= 0.00017438 RMS(Int)= 0.01330256 Iteration 53 RMS(Cart)= 0.00017029 RMS(Int)= 0.01315716 Iteration 54 RMS(Cart)= 0.00016636 RMS(Int)= 0.01301518 Iteration 55 RMS(Cart)= 0.00016256 RMS(Int)= 0.01287648 Iteration 56 RMS(Cart)= 0.00015889 RMS(Int)= 0.01274096 Iteration 57 RMS(Cart)= 0.00015535 RMS(Int)= 0.01260849 Iteration 58 RMS(Cart)= 0.00015193 RMS(Int)= 0.01247898 Iteration 59 RMS(Cart)= 0.00014862 RMS(Int)= 0.01235231 Iteration 60 RMS(Cart)= 0.00014542 RMS(Int)= 0.01222840 Iteration 61 RMS(Cart)= 0.00014233 RMS(Int)= 0.01210715 Iteration 62 RMS(Cart)= 0.00013933 RMS(Int)= 0.01198848 Iteration 63 RMS(Cart)= 0.00013643 RMS(Int)= 0.01187229 Iteration 64 RMS(Cart)= 0.00013362 RMS(Int)= 0.01175850 Iteration 65 RMS(Cart)= 0.00013089 RMS(Int)= 0.01164704 Iteration 66 RMS(Cart)= 0.00012825 RMS(Int)= 0.01153784 Iteration 67 RMS(Cart)= 0.00012568 RMS(Int)= 0.01143081 Iteration 68 RMS(Cart)= 0.00012320 RMS(Int)= 0.01132589 Iteration 69 RMS(Cart)= 0.00012078 RMS(Int)= 0.01122300 Iteration 70 RMS(Cart)= 0.00011843 RMS(Int)= 0.01112209 Iteration 71 RMS(Cart)= 0.00011614 RMS(Int)= 0.01102308 Iteration 72 RMS(Cart)= 0.00011392 RMS(Int)= 0.01092592 Iteration 73 RMS(Cart)= 0.00011175 RMS(Int)= 0.01083054 Iteration 74 RMS(Cart)= 0.00010964 RMS(Int)= 0.01073688 Iteration 75 RMS(Cart)= 0.00010758 RMS(Int)= 0.01064485 Iteration 76 RMS(Cart)= 0.00010557 RMS(Int)= 0.01055440 Iteration 77 RMS(Cart)= 0.00010360 RMS(Int)= 0.01046544 Iteration 78 RMS(Cart)= 0.00010167 RMS(Int)= 0.01037787 Iteration 79 RMS(Cart)= 0.00009978 RMS(Int)= 0.01029156 Iteration 80 RMS(Cart)= 0.00009790 RMS(Int)= 0.01020632 Iteration 81 RMS(Cart)= 0.00009604 RMS(Int)= 0.01012181 Iteration 82 RMS(Cart)= 0.00009417 RMS(Int)= 0.01003732 Iteration 83 RMS(Cart)= 0.00009223 RMS(Int)= 0.00995057 Iteration 84 RMS(Cart)= 0.00009005 RMS(Int)= 0.00984063 Iteration 85 RMS(Cart)= 0.00008613 RMS(Int)= 0.46767772 Iteration 86 RMS(Cart)= 0.01549082 RMS(Int)= 0.46434658 Iteration 87 RMS(Cart)= 0.00016217 RMS(Int)= 0.43563600 Iteration 88 RMS(Cart)= 0.00009595 RMS(Int)= 0.40583492 Iteration 89 RMS(Cart)= 0.00014641 RMS(Int)= 0.38549707 Iteration 90 RMS(Cart)= 0.00004147 RMS(Int)= 0.38276222 Iteration 91 RMS(Cart)= 0.00003889 RMS(Int)= 0.38028245 Iteration 92 RMS(Cart)= 0.00003828 RMS(Int)= 0.37789748 Iteration 93 RMS(Cart)= 0.00003859 RMS(Int)= 0.37554057 Iteration 94 RMS(Cart)= 0.00003923 RMS(Int)= 0.37316808 Iteration 95 RMS(Cart)= 0.00004024 RMS(Int)= 0.37073420 Iteration 96 RMS(Cart)= 0.00004157 RMS(Int)= 0.36816503 Iteration 97 RMS(Cart)= 0.00004468 RMS(Int)= 0.36524190 Iteration 98 RMS(Cart)= 0.00005786 RMS(Int)= 0.35964753 Iteration 99 RMS(Cart)= 0.00005735 RMS(Int)= 0.35687703 Iteration100 RMS(Cart)= 0.00000893 RMS(Int)= 0.35379714 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00361234 RMS(Int)= 0.02905710 Iteration 2 RMS(Cart)= 0.00110597 RMS(Int)= 0.02806501 Iteration 3 RMS(Cart)= 0.00101349 RMS(Int)= 0.02715768 Iteration 4 RMS(Cart)= 0.00093369 RMS(Int)= 0.02632331 Iteration 5 RMS(Cart)= 0.00086423 RMS(Int)= 0.02555232 Iteration 6 RMS(Cart)= 0.00080329 RMS(Int)= 0.02483683 Iteration 7 RMS(Cart)= 0.00074944 RMS(Int)= 0.02417029 Iteration 8 RMS(Cart)= 0.00070156 RMS(Int)= 0.02354721 Iteration 9 RMS(Cart)= 0.00065873 RMS(Int)= 0.02296292 Iteration 10 RMS(Cart)= 0.00062022 RMS(Int)= 0.02241348 Iteration 11 RMS(Cart)= 0.00058544 RMS(Int)= 0.02189545 Iteration 12 RMS(Cart)= 0.00055388 RMS(Int)= 0.02140590 Iteration 13 RMS(Cart)= 0.00052512 RMS(Int)= 0.02094226 Iteration 14 RMS(Cart)= 0.00049883 RMS(Int)= 0.02050228 Iteration 15 RMS(Cart)= 0.00047471 RMS(Int)= 0.02008398 Iteration 16 RMS(Cart)= 0.00045251 RMS(Int)= 0.01968561 Iteration 17 RMS(Cart)= 0.00043201 RMS(Int)= 0.01930562 Iteration 18 RMS(Cart)= 0.00041304 RMS(Int)= 0.01894263 Iteration 19 RMS(Cart)= 0.00039543 RMS(Int)= 0.01859540 Iteration 20 RMS(Cart)= 0.00037906 RMS(Int)= 0.01826281 Iteration 21 RMS(Cart)= 0.00036379 RMS(Int)= 0.01794386 Iteration 22 RMS(Cart)= 0.00034953 RMS(Int)= 0.01763764 Iteration 23 RMS(Cart)= 0.00033618 RMS(Int)= 0.01734332 Iteration 24 RMS(Cart)= 0.00032366 RMS(Int)= 0.01706016 Iteration 25 RMS(Cart)= 0.00031189 RMS(Int)= 0.01678748 Iteration 26 RMS(Cart)= 0.00030083 RMS(Int)= 0.01652463 Iteration 27 RMS(Cart)= 0.00029039 RMS(Int)= 0.01627106 Iteration 28 RMS(Cart)= 0.00028055 RMS(Int)= 0.01602624 Iteration 29 RMS(Cart)= 0.00027124 RMS(Int)= 0.01578968 Iteration 30 RMS(Cart)= 0.00026244 RMS(Int)= 0.01556092 Iteration 31 RMS(Cart)= 0.00025409 RMS(Int)= 0.01533957 Iteration 32 RMS(Cart)= 0.00024618 RMS(Int)= 0.01512523 Iteration 33 RMS(Cart)= 0.00023865 RMS(Int)= 0.01491755 Iteration 34 RMS(Cart)= 0.00023150 RMS(Int)= 0.01471619 Iteration 35 RMS(Cart)= 0.00022470 RMS(Int)= 0.01452086 Iteration 36 RMS(Cart)= 0.00021821 RMS(Int)= 0.01433125 Iteration 37 RMS(Cart)= 0.00021202 RMS(Int)= 0.01414711 Iteration 38 RMS(Cart)= 0.00020612 RMS(Int)= 0.01396819 Iteration 39 RMS(Cart)= 0.00020047 RMS(Int)= 0.01379424 Iteration 40 RMS(Cart)= 0.00019508 RMS(Int)= 0.01362505 Iteration 41 RMS(Cart)= 0.00018991 RMS(Int)= 0.01346042 Iteration 42 RMS(Cart)= 0.00018497 RMS(Int)= 0.01330014 Iteration 43 RMS(Cart)= 0.00018023 RMS(Int)= 0.01314403 Iteration 44 RMS(Cart)= 0.00017568 RMS(Int)= 0.01299193 Iteration 45 RMS(Cart)= 0.00017131 RMS(Int)= 0.01284367 Iteration 46 RMS(Cart)= 0.00016712 RMS(Int)= 0.01269910 Iteration 47 RMS(Cart)= 0.00016309 RMS(Int)= 0.01255807 Iteration 48 RMS(Cart)= 0.00015921 RMS(Int)= 0.01242045 Iteration 49 RMS(Cart)= 0.00015548 RMS(Int)= 0.01228610 Iteration 50 RMS(Cart)= 0.00015188 RMS(Int)= 0.01215490 Iteration 51 RMS(Cart)= 0.00014842 RMS(Int)= 0.01202675 Iteration 52 RMS(Cart)= 0.00014509 RMS(Int)= 0.01190152 Iteration 53 RMS(Cart)= 0.00014187 RMS(Int)= 0.01177911 Iteration 54 RMS(Cart)= 0.00013876 RMS(Int)= 0.01165942 Iteration 55 RMS(Cart)= 0.00013576 RMS(Int)= 0.01154236 Iteration 56 RMS(Cart)= 0.00013286 RMS(Int)= 0.01142784 Iteration 57 RMS(Cart)= 0.00013006 RMS(Int)= 0.01131577 Iteration 58 RMS(Cart)= 0.00012736 RMS(Int)= 0.01120606 Iteration 59 RMS(Cart)= 0.00012474 RMS(Int)= 0.01109865 Iteration 60 RMS(Cart)= 0.00012221 RMS(Int)= 0.01099345 Iteration 61 RMS(Cart)= 0.00011975 RMS(Int)= 0.01089040 Iteration 62 RMS(Cart)= 0.00011738 RMS(Int)= 0.01078943 Iteration 63 RMS(Cart)= 0.00011507 RMS(Int)= 0.01069046 Iteration 64 RMS(Cart)= 0.00011284 RMS(Int)= 0.01059344 Iteration 65 RMS(Cart)= 0.00011068 RMS(Int)= 0.01049832 Iteration 66 RMS(Cart)= 0.00010858 RMS(Int)= 0.01040502 Iteration 67 RMS(Cart)= 0.00010654 RMS(Int)= 0.01031350 Iteration 68 RMS(Cart)= 0.00010457 RMS(Int)= 0.01022371 Iteration 69 RMS(Cart)= 0.00010265 RMS(Int)= 0.01013559 Iteration 70 RMS(Cart)= 0.00010078 RMS(Int)= 0.01004909 Iteration 71 RMS(Cart)= 0.00009897 RMS(Int)= 0.00996418 Iteration 72 RMS(Cart)= 0.00009721 RMS(Int)= 0.00988079 Iteration 73 RMS(Cart)= 0.00009550 RMS(Int)= 0.00979890 Iteration 74 RMS(Cart)= 0.00009383 RMS(Int)= 0.00971846 Iteration 75 RMS(Cart)= 0.00009221 RMS(Int)= 0.00963943 Iteration 76 RMS(Cart)= 0.00009063 RMS(Int)= 0.00956177 Iteration 77 RMS(Cart)= 0.00008910 RMS(Int)= 0.00948545 Iteration 78 RMS(Cart)= 0.00008761 RMS(Int)= 0.00941043 Iteration 79 RMS(Cart)= 0.00008615 RMS(Int)= 0.00933667 Iteration 80 RMS(Cart)= 0.00008473 RMS(Int)= 0.00926414 Iteration 81 RMS(Cart)= 0.00008335 RMS(Int)= 0.00919282 Iteration 82 RMS(Cart)= 0.00008200 RMS(Int)= 0.00912266 Iteration 83 RMS(Cart)= 0.00008069 RMS(Int)= 0.00905365 Iteration 84 RMS(Cart)= 0.00007941 RMS(Int)= 0.00898575 Iteration 85 RMS(Cart)= 0.00007816 RMS(Int)= 0.00891893 Iteration 86 RMS(Cart)= 0.00007694 RMS(Int)= 0.00885317 Iteration 87 RMS(Cart)= 0.00007576 RMS(Int)= 0.00878844 Iteration 88 RMS(Cart)= 0.00007459 RMS(Int)= 0.00872472 Iteration 89 RMS(Cart)= 0.00007346 RMS(Int)= 0.00866198 Iteration 90 RMS(Cart)= 0.00007236 RMS(Int)= 0.00860020 Iteration 91 RMS(Cart)= 0.00007127 RMS(Int)= 0.00853936 Iteration 92 RMS(Cart)= 0.00007022 RMS(Int)= 0.00847943 Iteration 93 RMS(Cart)= 0.00006919 RMS(Int)= 0.00842040 Iteration 94 RMS(Cart)= 0.00006818 RMS(Int)= 0.00836224 Iteration 95 RMS(Cart)= 0.00006719 RMS(Int)= 0.00830494 Iteration 96 RMS(Cart)= 0.00006623 RMS(Int)= 0.00824847 Iteration 97 RMS(Cart)= 0.00006529 RMS(Int)= 0.00819281 Iteration 98 RMS(Cart)= 0.00006437 RMS(Int)= 0.00813795 Iteration 99 RMS(Cart)= 0.00006347 RMS(Int)= 0.00808388 Iteration100 RMS(Cart)= 0.00006258 RMS(Int)= 0.00803056 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00359843 RMS(Int)= 0.02259507 Iteration 2 RMS(Cart)= 0.00345861 RMS(Int)= 0.01943827 Iteration 3 RMS(Cart)= 0.00343078 RMS(Int)= 0.01632724 Iteration 4 RMS(Cart)= 0.00350581 RMS(Int)= 0.01317006 Iteration 5 RMS(Cart)= 0.00368964 RMS(Int)= 0.00987563 Iteration 6 RMS(Cart)= 0.00400972 RMS(Int)= 0.00634985 Iteration 7 RMS(Cart)= 0.00447597 RMS(Int)= 0.00266914 Iteration 8 RMS(Cart)= 0.00326805 RMS(Int)= 0.00061884 Iteration 9 RMS(Cart)= 0.00001086 RMS(Int)= 0.00061574 Iteration 10 RMS(Cart)= 0.00000026 RMS(Int)= 0.00061574 ITry= 7 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72886 -0.00396 0.00000 -0.00085 -0.00034 2.72852 R2 2.71782 -0.00003 0.00000 0.00177 0.00071 2.71853 R3 3.31762 -0.00398 0.00000 0.00710 0.00284 3.32046 R4 2.71125 0.00014 0.00000 -0.00039 -0.00019 2.71106 R5 2.60757 0.00420 0.00000 0.00435 0.00167 2.60925 R6 2.05561 0.00015 0.00000 0.00134 0.00054 2.05614 R7 2.05039 -0.00020 0.00000 0.00065 0.00026 2.05065 R8 2.58483 -0.00180 0.00000 0.00025 0.00013 2.58496 R9 2.71403 -0.00090 0.00000 -0.00042 -0.00019 2.71384 R10 2.05160 0.00027 0.00000 -0.00161 -0.00064 2.05096 R11 2.59198 -0.00433 0.00000 -0.00374 -0.00143 2.59054 R12 2.05705 0.00014 0.00000 0.00036 0.00014 2.05719 R13 2.76022 -0.01918 0.00000 -0.02381 -0.00950 2.75072 R14 2.83339 -0.00283 0.00000 -0.00566 -0.00227 2.83113 R15 2.90699 0.00158 0.00000 0.03410 0.01364 2.92063 R16 2.10934 -0.00059 0.00000 0.00044 0.00018 2.10952 R17 2.06112 -0.00235 0.00000 0.00596 0.00238 2.06350 R18 2.09389 0.00366 0.00000 0.00369 0.00148 2.09537 R19 2.18318 0.00067 0.00000 -0.04105 -0.01642 2.16676 A1 2.07846 -0.00196 0.00000 -0.01099 -0.00440 2.07406 A2 2.00579 0.00320 0.00000 0.00701 0.00280 2.00859 A3 1.95406 0.00030 0.00000 -0.00480 -0.00192 1.95214 A4 2.10070 -0.00099 0.00000 0.00848 0.00335 2.10405 A5 2.06941 0.00077 0.00000 -0.00435 -0.00174 2.06767 A6 2.11307 0.00022 0.00000 -0.00419 -0.00167 2.11140 A7 2.07847 0.00284 0.00000 -0.00569 -0.00227 2.07620 A8 2.01346 -0.00508 0.00000 -0.00085 -0.00028 2.01318 A9 2.14991 0.00270 0.00000 0.00573 0.00225 2.15216 A10 2.10301 0.00220 0.00000 0.01154 0.00450 2.10751 A11 2.01125 -0.00245 0.00000 -0.02008 -0.00795 2.00329 A12 2.15818 0.00030 0.00000 0.01550 0.00607 2.16426 A13 2.12069 -0.00090 0.00000 -0.00042 -0.00021 2.12048 A14 2.10270 0.00051 0.00000 -0.00134 -0.00056 2.10214 A15 2.05606 0.00061 0.00000 -0.00101 -0.00042 2.05564 A16 2.08660 0.00696 0.00000 -0.00899 -0.00362 2.08297 A17 2.30333 0.01863 0.00000 0.03320 0.01323 2.31656 A18 1.89198 -0.02597 0.00000 -0.02205 -0.00889 1.88309 A19 2.02457 0.00291 0.00000 0.03069 0.01226 2.03683 A20 2.35056 0.01157 0.00000 -0.04473 -0.01816 2.33240 A21 1.88267 -0.01517 0.00000 0.03020 0.01198 1.89465 A22 1.88680 0.00062 0.00000 0.00693 0.00277 1.88957 A23 2.05646 0.00282 0.00000 -0.01123 -0.00449 2.05197 A24 1.77228 0.00155 0.00000 -0.01352 -0.00541 1.76687 A25 1.58866 -0.00047 0.00000 -0.02244 -0.00584 1.58282 A26 3.05827 -0.01412 0.00000 0.19065 0.07480 3.13307 A27 1.75052 -0.01996 0.00000 0.01459 0.00632 1.75684 A28 1.60383 0.00921 0.00000 -0.10937 -0.04050 1.56333 A29 1.92252 0.00077 0.00000 0.04068 0.01593 1.93844 A30 1.31144 0.00654 0.00000 0.16076 0.06494 1.37638 D1 -0.90845 -0.00062 0.00000 -0.07251 -0.02886 -0.93731 D2 -3.13645 -0.00256 0.00000 0.16072 0.06431 -3.07215 D3 -2.84051 0.00044 0.00000 -0.11077 -0.04447 -2.88498 D4 2.93234 -0.00159 0.00000 -0.05726 -0.02276 2.90958 D5 0.70434 -0.00353 0.00000 0.17596 0.07040 0.77474 D6 1.00028 -0.00053 0.00000 -0.09553 -0.03838 0.96190 D7 2.76276 -0.00109 0.00000 0.00494 0.00206 2.76482 D8 -0.08377 -0.00311 0.00000 0.00671 0.00267 -0.08110 D9 -0.37546 0.00185 0.00000 0.02573 0.01033 -0.36513 D10 3.06120 -0.00018 0.00000 0.02750 0.01094 3.07214 D11 0.22868 -0.00064 0.00000 -0.03328 -0.01340 0.21528 D12 -3.00783 0.00212 0.00000 -0.06839 -0.02740 -3.03522 D13 -2.91638 -0.00364 0.00000 -0.05460 -0.02187 -2.93825 D14 0.13030 -0.00089 0.00000 -0.08971 -0.03588 0.09443 D15 -0.38003 0.00258 0.00000 0.02160 0.00876 -0.37127 D16 2.70021 -0.00754 0.00000 0.07235 0.02915 2.72936 D17 3.07007 0.00051 0.00000 0.02566 0.01028 3.08034 D18 -0.13288 -0.00960 0.00000 0.07641 0.03066 -0.10221 D19 3.10064 0.00147 0.00000 0.07917 0.03174 3.13238 D20 0.05152 -0.00121 0.00000 0.11341 0.04539 0.09690 D21 0.11043 0.00113 0.00000 0.02918 0.01165 0.12208 D22 -2.93870 -0.00155 0.00000 0.06341 0.02531 -2.91339 D23 -0.55592 -0.00102 0.00000 -0.01513 -0.00597 -0.56189 D24 2.86093 0.00520 0.00000 -0.10837 -0.04312 2.81781 D25 2.74243 -0.00154 0.00000 -0.06637 -0.02659 2.71584 D26 -0.12392 0.00468 0.00000 -0.15961 -0.06373 -0.18765 D27 0.72762 0.00108 0.00000 -0.00978 -0.00410 0.72351 D28 -2.61845 -0.00010 0.00000 0.04749 0.01933 -2.59913 D29 -2.36592 0.00778 0.00000 -0.05130 -0.02055 -2.38646 D30 0.57120 0.00660 0.00000 0.00597 0.00289 0.57408 D31 -0.99287 0.00962 0.00000 -0.00715 -0.00289 -0.99576 D32 1.00110 0.01373 0.00000 -0.02609 -0.01047 0.99064 D33 2.09249 0.00106 0.00000 0.03949 0.01583 2.10831 D34 -2.19673 0.00517 0.00000 0.02055 0.00825 -2.18847 D35 1.80364 0.03258 0.00000 0.09399 0.03592 1.83956 D36 -1.40392 0.02148 0.00000 0.23316 0.09469 -1.30923 D37 -2.71045 0.01113 0.00000 0.10485 0.04190 -2.66855 D38 -1.07838 0.03675 0.00000 0.00493 0.00049 -1.07789 D39 1.99724 0.02566 0.00000 0.14410 0.05926 2.05649 D40 0.69071 0.01530 0.00000 0.01579 0.00647 0.69718 Item Value Threshold Converged? Maximum Force 0.036747 0.000450 NO RMS Force 0.009053 0.000300 NO Maximum Displacement 0.116372 0.001800 NO RMS Displacement 0.029392 0.001200 NO Predicted change in Energy=-2.981082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.549321 0.327138 0.545091 2 8 0 1.131721 0.527755 1.912616 3 8 0 2.956143 0.260936 0.251855 4 6 0 -3.058428 -0.595910 -0.099516 5 6 0 -1.896036 -1.325334 -0.517790 6 6 0 -1.671300 1.290235 0.648151 7 6 0 -2.930266 0.603456 0.572480 8 1 0 -4.039117 -1.015326 -0.314509 9 1 0 -1.985420 -2.388978 -0.713345 10 1 0 -1.586104 2.236716 1.172396 11 1 0 -3.807567 1.106309 0.975677 12 6 0 -0.700122 -0.701026 -0.291555 13 6 0 -0.671790 0.743476 -0.114266 14 6 0 0.698937 -1.212082 -0.130426 15 6 0 0.676807 1.278055 -0.647353 16 1 0 0.709020 -1.944470 0.711981 17 1 0 1.113352 -1.814745 -0.941244 18 1 0 0.130994 1.873789 -1.406742 19 1 0 0.981258 0.739039 -1.612476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443870 0.000000 3 O 1.438582 2.481498 0.000000 4 C 4.743298 4.782118 6.085450 0.000000 5 C 3.966215 4.302108 5.162581 1.434631 0.000000 6 C 3.363120 3.168151 4.757072 2.457777 2.872477 7 C 4.488184 4.278018 5.905076 1.380755 2.445108 8 H 5.811348 5.837702 7.133251 1.088064 2.174908 9 H 4.631990 5.011943 5.689701 2.177894 1.085158 10 H 3.724364 3.294701 5.038165 3.436461 3.954869 11 H 5.430355 5.060549 6.854659 2.148209 3.434718 12 C 2.610956 3.118321 3.819547 2.368445 1.367901 13 C 2.354022 2.721661 3.678149 2.736825 2.437537 14 C 1.883792 2.718153 2.722297 3.807678 2.626169 15 C 1.757113 2.706167 2.653013 4.214718 3.662505 16 H 2.427789 2.780665 3.181995 4.082989 2.946520 17 H 2.643279 3.692176 3.021228 4.426941 3.078190 18 H 2.865908 3.719059 3.651534 4.240361 3.890177 19 H 2.268801 3.534623 2.757623 4.515550 3.706588 6 7 8 9 10 6 C 0.000000 7 C 1.436101 0.000000 8 H 3.442220 2.153313 0.000000 9 H 3.935600 3.391274 2.502731 0.000000 10 H 1.085319 2.198683 4.336350 5.011239 0.000000 11 H 2.169041 1.088617 2.493899 4.288362 2.500283 12 C 2.406523 2.724293 3.353834 2.163117 3.399771 13 C 1.370856 2.364729 3.804258 3.449171 2.172841 14 C 3.533524 4.118418 4.745709 2.988419 4.337391 15 C 2.681806 3.867047 5.254553 4.531990 3.057987 16 H 4.016629 4.444748 4.945887 3.080445 4.791857 17 H 4.463335 4.948727 5.251648 3.159757 5.307436 18 H 2.794885 3.860360 5.189391 4.809489 3.119630 19 H 3.528500 4.482459 5.474183 4.403873 4.073070 11 12 13 14 15 11 H 0.000000 12 C 3.811634 0.000000 13 C 3.339570 1.455617 0.000000 14 C 5.187194 1.498168 2.388170 0.000000 15 C 4.772142 2.437066 1.545532 2.543322 0.000000 16 H 5.456771 2.130473 3.132789 1.116308 3.497641 17 H 6.035113 2.225119 3.227246 1.091957 3.137253 18 H 4.666606 2.926443 1.895406 3.387349 1.108820 19 H 5.455847 2.577918 2.230968 2.466384 1.146600 16 17 18 19 16 H 0.000000 17 H 1.706888 0.000000 18 H 4.404792 3.845386 0.000000 19 H 3.560679 2.643826 1.432806 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 16 0 1.677329 -0.110345 -0.125492 2 8 0 1.407374 -0.913648 -1.294504 3 8 0 3.038885 0.246333 0.171937 4 6 0 -3.036498 0.417536 -0.133212 5 6 0 -1.991243 1.393081 -0.015232 6 6 0 -1.415110 -1.420213 0.052401 7 6 0 -2.734856 -0.926717 -0.225300 8 1 0 -4.067910 0.763066 -0.159316 9 1 0 -2.198057 2.421088 -0.294515 10 1 0 -1.193428 -2.480480 -0.015475 11 1 0 -3.520241 -1.656616 -0.413729 12 6 0 -0.726120 0.885140 0.097075 13 6 0 -0.545578 -0.485664 0.552181 14 6 0 0.627351 1.451633 -0.205760 15 6 0 0.792977 -0.576904 1.319393 16 1 0 0.645337 1.760513 -1.278332 17 1 0 0.907159 2.384063 0.288862 18 1 0 0.238611 -0.863943 2.235782 19 1 0 0.955661 0.348992 1.975856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4537884 0.7593798 0.6808953 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 346.1258161115 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003635 0.001884 -0.000366 Ang= -0.47 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) = 0.322046485454E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0009 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 16 0.014352603 0.000063598 -0.016502222 2 8 0.002165485 -0.000950297 -0.003420744 3 8 -0.000072745 -0.001457102 -0.000456565 4 6 0.001382549 0.000512697 -0.005212527 5 6 -0.004067316 -0.003425749 0.026762554 6 6 -0.012284057 0.004490382 -0.020339406 7 6 0.000640475 0.004015001 -0.001443726 8 1 -0.000175760 -0.001174029 0.002596618 9 1 0.000697728 0.001317722 -0.006240527 10 1 0.000038140 0.001498899 -0.002308826 11 1 0.000345422 -0.001422388 0.002778421 12 6 0.011740171 0.004133950 -0.018696820 13 6 0.006240918 -0.017800073 0.009996732 14 6 -0.004117956 0.002443174 0.028983162 15 6 -0.049141314 -0.047167929 -0.000656119 16 1 -0.000798397 -0.002228187 -0.003116541 17 1 0.003811389 0.010347358 -0.002505277 18 1 0.029001758 0.045393511 0.010911077 19 1 0.000240907 0.001409462 -0.001129266 ------------------------------------------------------------------- Cartesian Forces: Max 0.049141314 RMS 0.014248701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036453442 RMS 0.008970379 Search for a saddle point. Step number 78 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02314 0.00464 0.01366 0.01579 0.02328 Eigenvalues --- 0.02503 0.02784 0.02997 0.03248 0.03775 Eigenvalues --- 0.04753 0.06008 0.06387 0.08553 0.09066 Eigenvalues --- 0.09516 0.10503 0.10853 0.10914 0.11690 Eigenvalues --- 0.13034 0.14619 0.15145 0.15843 0.16497 Eigenvalues --- 0.16835 0.19184 0.22178 0.23174 0.25106 Eigenvalues --- 0.25711 0.25991 0.26276 0.26443 0.26800 Eigenvalues --- 0.27594 0.28147 0.28822 0.34540 0.38942 Eigenvalues --- 0.39897 0.46683 0.47997 0.51452 0.51604 Eigenvalues --- 0.52560 0.54281 0.65108 0.69289 1.19897 Eigenvalues --- 6.71239 Eigenvectors required to have negative eigenvalues: D2 D5 A26 A30 D39 1 0.56784 0.55998 0.30897 0.17714 0.13813 D36 A28 A27 D35 D38 1 0.13697 -0.12817 0.12537 -0.12138 -0.12022 RFO step: Lambda0=4.180379987D-03 Lambda=-3.13217808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.00826915 RMS(Int)= 0.45857217 Iteration 2 RMS(Cart)= 0.09840278 RMS(Int)= 0.42328245 Iteration 3 RMS(Cart)= 0.01552952 RMS(Int)= 0.41475607 Iteration 4 RMS(Cart)= 0.00120523 RMS(Int)= 0.38507868 Iteration 5 RMS(Cart)= 0.00190158 RMS(Int)= 0.36443479 Iteration 6 RMS(Cart)= 0.00061316 RMS(Int)= 0.36069911 Iteration 7 RMS(Cart)= 0.00047137 RMS(Int)= 0.35796842 Iteration 8 RMS(Cart)= 0.00043610 RMS(Int)= 0.35549442 Iteration 9 RMS(Cart)= 0.00042393 RMS(Int)= 0.35312106 Iteration 10 RMS(Cart)= 0.00042085 RMS(Int)= 0.35078431 Iteration 11 RMS(Cart)= 0.00042270 RMS(Int)= 0.34844407 Iteration 12 RMS(Cart)= 0.00042765 RMS(Int)= 0.34606285 Iteration 13 RMS(Cart)= 0.00043555 RMS(Int)= 0.34358883 Iteration 14 RMS(Cart)= 0.00044659 RMS(Int)= 0.34092114 Iteration 15 RMS(Cart)= 0.00046205 RMS(Int)= 0.33776632 Iteration 16 RMS(Cart)= 0.00048685 RMS(Int)= 0.33195724 Iteration 17 RMS(Cart)= 0.00056255 RMS(Int)= 0.14149079 Iteration 18 RMS(Cart)= 0.00391290 RMS(Int)= 0.33316189 Iteration 19 RMS(Cart)= 0.00076164 RMS(Int)= 0.33069302 Iteration 20 RMS(Cart)= 0.00075591 RMS(Int)= 0.32805327 Iteration 21 RMS(Cart)= 0.00075593 RMS(Int)= 0.32502164 Iteration 22 RMS(Cart)= 0.00076555 RMS(Int)= 0.32044414 Iteration 23 RMS(Cart)= 0.00080804 RMS(Int)= 0.15005853 Iteration 24 RMS(Cart)= 0.00385032 RMS(Int)= 0.32450813 Iteration 25 RMS(Cart)= 0.00092720 RMS(Int)= 0.32190399 Iteration 26 RMS(Cart)= 0.00091740 RMS(Int)= 0.31896978 Iteration 27 RMS(Cart)= 0.00091686 RMS(Int)= 0.31494255 Iteration 28 RMS(Cart)= 0.00094127 RMS(Int)= 0.14396676 Iteration 29 RMS(Cart)= 0.00388294 RMS(Int)= 0.33075868 Iteration 30 RMS(Cart)= 0.00081952 RMS(Int)= 0.32827881 Iteration 31 RMS(Cart)= 0.00081106 RMS(Int)= 0.32561740 Iteration 32 RMS(Cart)= 0.00080883 RMS(Int)= 0.32253161 Iteration 33 RMS(Cart)= 0.00081718 RMS(Int)= 0.31762874 Iteration 34 RMS(Cart)= 0.00086451 RMS(Int)= 0.15405017 Iteration 35 RMS(Cart)= 0.00382255 RMS(Int)= 0.32041959 Iteration 36 RMS(Cart)= 0.00100203 RMS(Int)= 0.31771278 Iteration 37 RMS(Cart)= 0.00099140 RMS(Int)= 0.31451157 Iteration 38 RMS(Cart)= 0.00099341 RMS(Int)= 0.30877763 Iteration 39 RMS(Cart)= 0.00105204 RMS(Int)= 0.16406225 Iteration 40 RMS(Cart)= 0.00373315 RMS(Int)= 0.31016229 Iteration 41 RMS(Cart)= 0.00119840 RMS(Int)= 0.30707813 Iteration 42 RMS(Cart)= 0.00118689 RMS(Int)= 0.30229843 Iteration 43 RMS(Cart)= 0.00121519 RMS(Int)= 0.16853481 Iteration 44 RMS(Cart)= 0.00366860 RMS(Int)= 0.30573288 Iteration 45 RMS(Cart)= 0.00130029 RMS(Int)= 0.30253139 Iteration 46 RMS(Cart)= 0.00128584 RMS(Int)= 0.29690839 Iteration 47 RMS(Cart)= 0.00132810 RMS(Int)= 0.17562716 Iteration 48 RMS(Cart)= 0.00358476 RMS(Int)= 0.29840405 Iteration 49 RMS(Cart)= 0.00144304 RMS(Int)= 0.29461303 Iteration 50 RMS(Cart)= 0.00143462 RMS(Int)= 0.23933306 Iteration 51 RMS(Cart)= 0.00249580 RMS(Int)= 0.23490888 Iteration 52 RMS(Cart)= 0.00240127 RMS(Int)= 0.15161853 Iteration 53 RMS(Cart)= 0.00382147 RMS(Int)= 0.32302404 Iteration 54 RMS(Cart)= 0.00096901 RMS(Int)= 0.32042327 Iteration 55 RMS(Cart)= 0.00095678 RMS(Int)= 0.31749742 Iteration 56 RMS(Cart)= 0.00095401 RMS(Int)= 0.31351141 Iteration 57 RMS(Cart)= 0.00097575 RMS(Int)= 0.14138388 Iteration 58 RMS(Cart)= 0.00389684 RMS(Int)= 0.33338599 Iteration 59 RMS(Cart)= 0.00077371 RMS(Int)= 0.33094321 Iteration 60 RMS(Cart)= 0.00076625 RMS(Int)= 0.32835490 Iteration 61 RMS(Cart)= 0.00076415 RMS(Int)= 0.32545168 Iteration 62 RMS(Cart)= 0.00077032 RMS(Int)= 0.32152937 Iteration 63 RMS(Cart)= 0.00079858 RMS(Int)= 0.12836418 Iteration 64 RMS(Cart)= 0.00394712 RMS(Int)= 0.34664761 Iteration 65 RMS(Cart)= 0.00055641 RMS(Int)= 0.34431618 Iteration 66 RMS(Cart)= 0.00055321 RMS(Int)= 0.34195154 Iteration 67 RMS(Cart)= 0.00055367 RMS(Int)= 0.33951317 Iteration 68 RMS(Cart)= 0.00055728 RMS(Int)= 0.33692833 Iteration 69 RMS(Cart)= 0.00056514 RMS(Int)= 0.33401737 Iteration 70 RMS(Cart)= 0.00058057 RMS(Int)= 0.32999422 Iteration 71 RMS(Cart)= 0.00061797 RMS(Int)= 0.13301086 Iteration 72 RMS(Cart)= 0.00393514 RMS(Int)= 0.34189933 Iteration 73 RMS(Cart)= 0.00062847 RMS(Int)= 0.33954213 Iteration 74 RMS(Cart)= 0.00062455 RMS(Int)= 0.33711844 Iteration 75 RMS(Cart)= 0.00062371 RMS(Int)= 0.33456540 Iteration 76 RMS(Cart)= 0.00062769 RMS(Int)= 0.33173689 Iteration 77 RMS(Cart)= 0.00063848 RMS(Int)= 0.32808765 Iteration 78 RMS(Cart)= 0.00066627 RMS(Int)= 0.29929308 Iteration 79 RMS(Cart)= 0.00123437 RMS(Int)= 0.17514848 Iteration 80 RMS(Cart)= 0.00362676 RMS(Int)= 0.29839490 Iteration 81 RMS(Cart)= 0.00141129 RMS(Int)= 0.29383554 Iteration 82 RMS(Cart)= 0.00142209 RMS(Int)= 0.17560040 Iteration 83 RMS(Cart)= 0.00356763 RMS(Int)= 0.29861933 Iteration 84 RMS(Cart)= 0.00145471 RMS(Int)= 0.29507429 Iteration 85 RMS(Cart)= 0.00143934 RMS(Int)= 0.28333917 Iteration 86 RMS(Cart)= 0.00160780 RMS(Int)= 0.19065554 Iteration 87 RMS(Cart)= 0.00336889 RMS(Int)= 0.28248222 Iteration 88 RMS(Cart)= 0.00174914 RMS(Int)= 0.26908315 Iteration 89 RMS(Cart)= 0.00193475 RMS(Int)= 0.20491172 Iteration 90 RMS(Cart)= 0.00309081 RMS(Int)= 0.26725315 Iteration 91 RMS(Cart)= 0.00205116 RMS(Int)= 0.20246004 Iteration 92 RMS(Cart)= 0.00307920 RMS(Int)= 0.27140263 Iteration 93 RMS(Cart)= 0.00202768 RMS(Int)= 0.26084849 Iteration 94 RMS(Cart)= 0.00212361 RMS(Int)= 0.21294609 Iteration 95 RMS(Cart)= 0.00290578 RMS(Int)= 0.25877747 Iteration 96 RMS(Cart)= 0.00221664 RMS(Int)= 0.21312329 Iteration 97 RMS(Cart)= 0.00285823 RMS(Int)= 0.26017991 Iteration 98 RMS(Cart)= 0.00223014 RMS(Int)= 0.20403373 Iteration 99 RMS(Cart)= 0.00302870 RMS(Int)= 0.27003164 Iteration100 RMS(Cart)= 0.00207155 RMS(Int)= 0.26153079 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00757666 RMS(Int)= 0.45893187 Iteration 2 RMS(Cart)= 0.08964220 RMS(Int)= 0.43677014 Iteration 3 RMS(Cart)= 0.01128321 RMS(Int)= 0.42426072 Iteration 4 RMS(Cart)= 0.00119282 RMS(Int)= 0.39457649 Iteration 5 RMS(Cart)= 0.00180445 RMS(Int)= 0.37068395 Iteration 6 RMS(Cart)= 0.00083628 RMS(Int)= 0.36444239 Iteration 7 RMS(Cart)= 0.00045459 RMS(Int)= 0.36146340 Iteration 8 RMS(Cart)= 0.00040169 RMS(Int)= 0.35890324 Iteration 9 RMS(Cart)= 0.00038445 RMS(Int)= 0.35649134 Iteration 10 RMS(Cart)= 0.00037883 RMS(Int)= 0.35413905 Iteration 11 RMS(Cart)= 0.00037876 RMS(Int)= 0.35179968 Iteration 12 RMS(Cart)= 0.00038203 RMS(Int)= 0.34943644 Iteration 13 RMS(Cart)= 0.00038805 RMS(Int)= 0.34700604 Iteration 14 RMS(Cart)= 0.00039658 RMS(Int)= 0.34443568 Iteration 15 RMS(Cart)= 0.00040829 RMS(Int)= 0.34155061 Iteration 16 RMS(Cart)= 0.00042582 RMS(Int)= 0.33760349 Iteration 17 RMS(Cart)= 0.00045974 RMS(Int)= 0.12204633 Iteration 18 RMS(Cart)= 0.00354572 RMS(Int)= 0.35224396 Iteration 19 RMS(Cart)= 0.00045596 RMS(Int)= 0.34990830 Iteration 20 RMS(Cart)= 0.00045357 RMS(Int)= 0.34756162 Iteration 21 RMS(Cart)= 0.00045459 RMS(Int)= 0.34516975 Iteration 22 RMS(Cart)= 0.00045783 RMS(Int)= 0.34268236 Iteration 23 RMS(Cart)= 0.00046454 RMS(Int)= 0.33999836 Iteration 24 RMS(Cart)= 0.00047559 RMS(Int)= 0.33682033 Iteration 25 RMS(Cart)= 0.00049557 RMS(Int)= 0.33092861 Iteration 26 RMS(Cart)= 0.00056242 RMS(Int)= 0.14173766 Iteration 27 RMS(Cart)= 0.00349406 RMS(Int)= 0.33210428 Iteration 28 RMS(Cart)= 0.00073732 RMS(Int)= 0.32957259 Iteration 29 RMS(Cart)= 0.00073089 RMS(Int)= 0.32680995 Iteration 30 RMS(Cart)= 0.00073089 RMS(Int)= 0.32343789 Iteration 31 RMS(Cart)= 0.00074373 RMS(Int)= 0.31535020 Iteration 32 RMS(Cart)= 0.00084618 RMS(Int)= 0.15785277 Iteration 33 RMS(Cart)= 0.00338911 RMS(Int)= 0.31560269 Iteration 34 RMS(Cart)= 0.00100949 RMS(Int)= 0.31257349 Iteration 35 RMS(Cart)= 0.00100106 RMS(Int)= 0.30813277 Iteration 36 RMS(Cart)= 0.00102241 RMS(Int)= 0.15997109 Iteration 37 RMS(Cart)= 0.00334433 RMS(Int)= 0.31372418 Iteration 38 RMS(Cart)= 0.00106656 RMS(Int)= 0.31077984 Iteration 39 RMS(Cart)= 0.00105309 RMS(Int)= 0.30676499 Iteration 40 RMS(Cart)= 0.00106305 RMS(Int)= 0.14700472 Iteration 41 RMS(Cart)= 0.00344488 RMS(Int)= 0.32691145 Iteration 42 RMS(Cart)= 0.00083961 RMS(Int)= 0.32432576 Iteration 43 RMS(Cart)= 0.00082939 RMS(Int)= 0.32144483 Iteration 44 RMS(Cart)= 0.00082712 RMS(Int)= 0.31766273 Iteration 45 RMS(Cart)= 0.00084358 RMS(Int)= 0.22456984 Iteration 46 RMS(Cart)= 0.00247188 RMS(Int)= 0.24904197 Iteration 47 RMS(Cart)= 0.00177271 RMS(Int)= 0.24219099 Iteration 48 RMS(Cart)= 0.00181814 RMS(Int)= 0.23029106 Iteration 49 RMS(Cart)= 0.00247915 RMS(Int)= 0.24172957 Iteration 50 RMS(Cart)= 0.00187188 RMS(Int)= 0.22706981 Iteration 51 RMS(Cart)= 0.00247856 RMS(Int)= 0.24604463 Iteration 52 RMS(Cart)= 0.00180982 RMS(Int)= 0.21986596 Iteration 53 RMS(Cart)= 0.00230156 RMS(Int)= 0.25362942 Iteration 54 RMS(Cart)= 0.00219129 RMS(Int)= 0.11164195 Iteration 55 RMS(Cart)= 0.00355137 RMS(Int)= 0.36286307 Iteration 56 RMS(Cart)= 0.00035730 RMS(Int)= 0.36026209 Iteration 57 RMS(Cart)= 0.00034159 RMS(Int)= 0.35784291 Iteration 58 RMS(Cart)= 0.00033869 RMS(Int)= 0.35549025 Iteration 59 RMS(Cart)= 0.00034116 RMS(Int)= 0.35315036 Iteration 60 RMS(Cart)= 0.00034680 RMS(Int)= 0.35078275 Iteration 61 RMS(Cart)= 0.00035491 RMS(Int)= 0.34833954 Iteration 62 RMS(Cart)= 0.00036573 RMS(Int)= 0.34573676 Iteration 63 RMS(Cart)= 0.00037905 RMS(Int)= 0.34275864 Iteration 64 RMS(Cart)= 0.00039948 RMS(Int)= 0.33828188 Iteration 65 RMS(Cart)= 0.00044399 RMS(Int)= 0.13189564 Iteration 66 RMS(Cart)= 0.00352708 RMS(Int)= 0.34218323 Iteration 67 RMS(Cart)= 0.00059030 RMS(Int)= 0.33979919 Iteration 68 RMS(Cart)= 0.00058638 RMS(Int)= 0.33732967 Iteration 69 RMS(Cart)= 0.00058581 RMS(Int)= 0.33469151 Iteration 70 RMS(Cart)= 0.00059002 RMS(Int)= 0.33166228 Iteration 71 RMS(Cart)= 0.00060232 RMS(Int)= 0.32706859 Iteration 72 RMS(Cart)= 0.00064317 RMS(Int)= 0.14299445 Iteration 73 RMS(Cart)= 0.00347884 RMS(Int)= 0.33090008 Iteration 74 RMS(Cart)= 0.00076474 RMS(Int)= 0.32836523 Iteration 75 RMS(Cart)= 0.00075712 RMS(Int)= 0.32559610 Iteration 76 RMS(Cart)= 0.00075592 RMS(Int)= 0.32220547 Iteration 77 RMS(Cart)= 0.00076784 RMS(Int)= 0.31379653 Iteration 78 RMS(Cart)= 0.00087566 RMS(Int)= 0.15944516 Iteration 79 RMS(Cart)= 0.00337615 RMS(Int)= 0.31396500 Iteration 80 RMS(Cart)= 0.00103802 RMS(Int)= 0.31085539 Iteration 81 RMS(Cart)= 0.00102988 RMS(Int)= 0.30593208 Iteration 82 RMS(Cart)= 0.00105945 RMS(Int)= 0.16471901 Iteration 83 RMS(Cart)= 0.00330216 RMS(Int)= 0.30883866 Iteration 84 RMS(Cart)= 0.00115006 RMS(Int)= 0.30565115 Iteration 85 RMS(Cart)= 0.00113719 RMS(Int)= 0.30018585 Iteration 86 RMS(Cart)= 0.00117222 RMS(Int)= 0.17146970 Iteration 87 RMS(Cart)= 0.00322894 RMS(Int)= 0.30191173 Iteration 88 RMS(Cart)= 0.00127354 RMS(Int)= 0.29823982 Iteration 89 RMS(Cart)= 0.00126409 RMS(Int)= 0.27886520 Iteration 90 RMS(Cart)= 0.00157636 RMS(Int)= 0.19464577 Iteration 91 RMS(Cart)= 0.00291269 RMS(Int)= 0.27716712 Iteration 92 RMS(Cart)= 0.00169919 RMS(Int)= 0.18385839 Iteration 93 RMS(Cart)= 0.00302357 RMS(Int)= 0.28969653 Iteration 94 RMS(Cart)= 0.00153181 RMS(Int)= 0.28545149 Iteration 95 RMS(Cart)= 0.00151696 RMS(Int)= 0.17844696 Iteration 96 RMS(Cart)= 0.00311006 RMS(Int)= 0.29512070 Iteration 97 RMS(Cart)= 0.00142443 RMS(Int)= 0.29129185 Iteration 98 RMS(Cart)= 0.00140843 RMS(Int)= 0.20896534 Iteration 99 RMS(Cart)= 0.00263544 RMS(Int)= 0.26467122 Iteration100 RMS(Cart)= 0.00143398 RMS(Int)= 0.26042702 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00686862 RMS(Int)= 0.45925912 Iteration 2 RMS(Cart)= 0.08075775 RMS(Int)= 0.44439114 Iteration 3 RMS(Cart)= 0.00768462 RMS(Int)= 0.42647290 Iteration 4 RMS(Cart)= 0.00113472 RMS(Int)= 0.39693400 Iteration 5 RMS(Cart)= 0.00160676 RMS(Int)= 0.37315780 Iteration 6 RMS(Cart)= 0.00074434 RMS(Int)= 0.36687468 Iteration 7 RMS(Cart)= 0.00040405 RMS(Int)= 0.36388420 Iteration 8 RMS(Cart)= 0.00035668 RMS(Int)= 0.36131644 Iteration 9 RMS(Cart)= 0.00034126 RMS(Int)= 0.35889851 Iteration 10 RMS(Cart)= 0.00033617 RMS(Int)= 0.35654116 Iteration 11 RMS(Cart)= 0.00033605 RMS(Int)= 0.35419749 Iteration 12 RMS(Cart)= 0.00033868 RMS(Int)= 0.35183070 Iteration 13 RMS(Cart)= 0.00034396 RMS(Int)= 0.34939765 Iteration 14 RMS(Cart)= 0.00035142 RMS(Int)= 0.34682606 Iteration 15 RMS(Cart)= 0.00036166 RMS(Int)= 0.34394293 Iteration 16 RMS(Cart)= 0.00037702 RMS(Int)= 0.34001503 Iteration 17 RMS(Cart)= 0.00040782 RMS(Int)= 0.11779325 Iteration 18 RMS(Cart)= 0.00313636 RMS(Int)= 0.35580116 Iteration 19 RMS(Cart)= 0.00039109 RMS(Int)= 0.35345706 Iteration 20 RMS(Cart)= 0.00038885 RMS(Int)= 0.35111090 Iteration 21 RMS(Cart)= 0.00038971 RMS(Int)= 0.34872937 Iteration 22 RMS(Cart)= 0.00039327 RMS(Int)= 0.34626694 Iteration 23 RMS(Cart)= 0.00039821 RMS(Int)= 0.34364043 Iteration 24 RMS(Cart)= 0.00040752 RMS(Int)= 0.34062586 Iteration 25 RMS(Cart)= 0.00042307 RMS(Int)= 0.33603972 Iteration 26 RMS(Cart)= 0.00046243 RMS(Int)= 0.13365196 Iteration 27 RMS(Cart)= 0.00310359 RMS(Int)= 0.33966630 Iteration 28 RMS(Cart)= 0.00058599 RMS(Int)= 0.33722134 Iteration 29 RMS(Cart)= 0.00058181 RMS(Int)= 0.33464118 Iteration 30 RMS(Cart)= 0.00058067 RMS(Int)= 0.33177143 Iteration 31 RMS(Cart)= 0.00058583 RMS(Int)= 0.32801167 Iteration 32 RMS(Cart)= 0.00060622 RMS(Int)= 0.23410388 Iteration 33 RMS(Cart)= 0.00210814 RMS(Int)= 0.23890949 Iteration 34 RMS(Cart)= 0.00170995 RMS(Int)= 0.22848327 Iteration 35 RMS(Cart)= 0.00181368 RMS(Int)= 0.24403222 Iteration 36 RMS(Cart)= 0.00207676 RMS(Int)= 0.22475291 Iteration 37 RMS(Cart)= 0.00190950 RMS(Int)= 0.24729875 Iteration 38 RMS(Cart)= 0.00202030 RMS(Int)= 0.22253196 Iteration 39 RMS(Cart)= 0.00196181 RMS(Int)= 0.24929623 Iteration 40 RMS(Cart)= 0.00198813 RMS(Int)= 0.22078635 Iteration 41 RMS(Cart)= 0.00199888 RMS(Int)= 0.25101082 Iteration 42 RMS(Cart)= 0.00196387 RMS(Int)= 0.21890770 Iteration 43 RMS(Cart)= 0.00203456 RMS(Int)= 0.25300940 Iteration 44 RMS(Cart)= 0.00193901 RMS(Int)= 0.21624732 Iteration 45 RMS(Cart)= 0.00208174 RMS(Int)= 0.25590994 Iteration 46 RMS(Cart)= 0.00190494 RMS(Int)= 0.21137086 Iteration 47 RMS(Cart)= 0.00216657 RMS(Int)= 0.26112556 Iteration 48 RMS(Cart)= 0.00184071 RMS(Int)= 0.19043929 Iteration 49 RMS(Cart)= 0.00252372 RMS(Int)= 0.28251046 Iteration 50 RMS(Cart)= 0.00152001 RMS(Int)= 0.27715628 Iteration 51 RMS(Cart)= 0.00151265 RMS(Int)= 0.19343370 Iteration 52 RMS(Cart)= 0.00250706 RMS(Int)= 0.27894989 Iteration 53 RMS(Cart)= 0.00154829 RMS(Int)= 0.26709684 Iteration 54 RMS(Cart)= 0.00164896 RMS(Int)= 0.20553185 Iteration 55 RMS(Cart)= 0.00233465 RMS(Int)= 0.26488953 Iteration 56 RMS(Cart)= 0.00173183 RMS(Int)= 0.20562224 Iteration 57 RMS(Cart)= 0.00229401 RMS(Int)= 0.26649808 Iteration 58 RMS(Cart)= 0.00174314 RMS(Int)= 0.19136371 Iteration 59 RMS(Cart)= 0.00251136 RMS(Int)= 0.28154407 Iteration 60 RMS(Cart)= 0.00153359 RMS(Int)= 0.27584948 Iteration 61 RMS(Cart)= 0.00153068 RMS(Int)= 0.19521217 Iteration 62 RMS(Cart)= 0.00248235 RMS(Int)= 0.27702504 Iteration 63 RMS(Cart)= 0.00157478 RMS(Int)= 0.25629041 Iteration 64 RMS(Cart)= 0.00181316 RMS(Int)= 0.21656081 Iteration 65 RMS(Cart)= 0.00213941 RMS(Int)= 0.24998192 Iteration 66 RMS(Cart)= 0.00192939 RMS(Int)= 0.22240273 Iteration 67 RMS(Cart)= 0.00200775 RMS(Int)= 0.24574881 Iteration 68 RMS(Cart)= 0.00199448 RMS(Int)= 0.22652395 Iteration 69 RMS(Cart)= 0.00192253 RMS(Int)= 0.24096981 Iteration 70 RMS(Cart)= 0.00205348 RMS(Int)= 0.23145489 Iteration 71 RMS(Cart)= 0.00182923 RMS(Int)= 0.23052979 Iteration 72 RMS(Cart)= 0.00216389 RMS(Int)= 0.24223136 Iteration 73 RMS(Cart)= 0.00162846 RMS(Int)= 0.22866218 Iteration 74 RMS(Cart)= 0.00180269 RMS(Int)= 0.24403083 Iteration 75 RMS(Cart)= 0.00208454 RMS(Int)= 0.22364358 Iteration 76 RMS(Cart)= 0.00192544 RMS(Int)= 0.24862089 Iteration 77 RMS(Cart)= 0.00200981 RMS(Int)= 0.22024409 Iteration 78 RMS(Cart)= 0.00199986 RMS(Int)= 0.25189837 Iteration 79 RMS(Cart)= 0.00196153 RMS(Int)= 0.21672687 Iteration 80 RMS(Cart)= 0.00206812 RMS(Int)= 0.25553165 Iteration 81 RMS(Cart)= 0.00191412 RMS(Int)= 0.21108315 Iteration 82 RMS(Cart)= 0.00216959 RMS(Int)= 0.26146464 Iteration 83 RMS(Cart)= 0.00183822 RMS(Int)= 0.18130019 Iteration 84 RMS(Cart)= 0.00266218 RMS(Int)= 0.29171568 Iteration 85 RMS(Cart)= 0.00136593 RMS(Int)= 0.28757556 Iteration 86 RMS(Cart)= 0.00134948 RMS(Int)= 0.17150972 Iteration 87 RMS(Cart)= 0.00279777 RMS(Int)= 0.30151079 Iteration 88 RMS(Cart)= 0.00119399 RMS(Int)= 0.29798958 Iteration 89 RMS(Cart)= 0.00117791 RMS(Int)= 0.28749969 Iteration 90 RMS(Cart)= 0.00129242 RMS(Int)= 0.18512283 Iteration 91 RMS(Cart)= 0.00266559 RMS(Int)= 0.28676758 Iteration 92 RMS(Cart)= 0.00139429 RMS(Int)= 0.27389961 Iteration 93 RMS(Cart)= 0.00152106 RMS(Int)= 0.19880559 Iteration 94 RMS(Cart)= 0.00245366 RMS(Int)= 0.27216183 Iteration 95 RMS(Cart)= 0.00162213 RMS(Int)= 0.19585719 Iteration 96 RMS(Cart)= 0.00245150 RMS(Int)= 0.27677569 Iteration 97 RMS(Cart)= 0.00159754 RMS(Int)= 0.26731873 Iteration 98 RMS(Cart)= 0.00164752 RMS(Int)= 0.20510676 Iteration 99 RMS(Cart)= 0.00233540 RMS(Int)= 0.26576261 Iteration100 RMS(Cart)= 0.00172501 RMS(Int)= 0.20395723 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00616522 RMS(Int)= 0.45946678 Iteration 2 RMS(Cart)= 0.07192536 RMS(Int)= 0.44934291 Iteration 3 RMS(Cart)= 0.00456562 RMS(Int)= 0.42422570 Iteration 4 RMS(Cart)= 0.00112031 RMS(Int)= 0.39520618 Iteration 5 RMS(Cart)= 0.00138316 RMS(Int)= 0.37346848 Iteration 6 RMS(Cart)= 0.00051827 RMS(Int)= 0.36875036 Iteration 7 RMS(Cart)= 0.00034312 RMS(Int)= 0.36586134 Iteration 8 RMS(Cart)= 0.00030915 RMS(Int)= 0.36332154 Iteration 9 RMS(Cart)= 0.00029749 RMS(Int)= 0.36091242 Iteration 10 RMS(Cart)= 0.00029373 RMS(Int)= 0.35855559 Iteration 11 RMS(Cart)= 0.00029392 RMS(Int)= 0.35620717 Iteration 12 RMS(Cart)= 0.00029663 RMS(Int)= 0.35383051 Iteration 13 RMS(Cart)= 0.00030119 RMS(Int)= 0.35138033 Iteration 14 RMS(Cart)= 0.00030752 RMS(Int)= 0.34877725 Iteration 15 RMS(Cart)= 0.00031721 RMS(Int)= 0.34581781 Iteration 16 RMS(Cart)= 0.00033143 RMS(Int)= 0.34151822 Iteration 17 RMS(Cart)= 0.00036278 RMS(Int)= 0.12583711 Iteration 18 RMS(Cart)= 0.00270754 RMS(Int)= 0.34695634 Iteration 19 RMS(Cart)= 0.00045489 RMS(Int)= 0.34456273 Iteration 20 RMS(Cart)= 0.00045186 RMS(Int)= 0.34208587 Iteration 21 RMS(Cart)= 0.00045140 RMS(Int)= 0.33944358 Iteration 22 RMS(Cart)= 0.00045428 RMS(Int)= 0.33641801 Iteration 23 RMS(Cart)= 0.00046347 RMS(Int)= 0.33188225 Iteration 24 RMS(Cart)= 0.00049386 RMS(Int)= 0.13657050 Iteration 25 RMS(Cart)= 0.00267360 RMS(Int)= 0.33608616 Iteration 26 RMS(Cart)= 0.00058326 RMS(Int)= 0.33354933 Iteration 27 RMS(Cart)= 0.00057718 RMS(Int)= 0.33078933 Iteration 28 RMS(Cart)= 0.00057610 RMS(Int)= 0.32744755 Iteration 29 RMS(Cart)= 0.00058444 RMS(Int)= 0.32001885 Iteration 30 RMS(Cart)= 0.00065286 RMS(Int)= 0.15182492 Iteration 31 RMS(Cart)= 0.00260346 RMS(Int)= 0.32045325 Iteration 32 RMS(Cart)= 0.00077604 RMS(Int)= 0.31743333 Iteration 33 RMS(Cart)= 0.00076889 RMS(Int)= 0.31308312 Iteration 34 RMS(Cart)= 0.00078335 RMS(Int)= 0.15271067 Iteration 35 RMS(Cart)= 0.00257812 RMS(Int)= 0.31982205 Iteration 36 RMS(Cart)= 0.00080222 RMS(Int)= 0.31692093 Iteration 37 RMS(Cart)= 0.00079154 RMS(Int)= 0.31311844 Iteration 38 RMS(Cart)= 0.00079623 RMS(Int)= 0.23805682 Iteration 39 RMS(Cart)= 0.00181027 RMS(Int)= 0.23442712 Iteration 40 RMS(Cart)= 0.00151217 RMS(Int)= 0.22207915 Iteration 41 RMS(Cart)= 0.00163255 RMS(Int)= 0.25003797 Iteration 42 RMS(Cart)= 0.00176723 RMS(Int)= 0.21613703 Iteration 43 RMS(Cart)= 0.00174888 RMS(Int)= 0.25578607 Iteration 44 RMS(Cart)= 0.00169329 RMS(Int)= 0.20949287 Iteration 45 RMS(Cart)= 0.00185985 RMS(Int)= 0.26257012 Iteration 46 RMS(Cart)= 0.00161353 RMS(Int)= 0.18350950 Iteration 47 RMS(Cart)= 0.00224601 RMS(Int)= 0.28894610 Iteration 48 RMS(Cart)= 0.00126171 RMS(Int)= 0.28424123 Iteration 49 RMS(Cart)= 0.00124984 RMS(Int)= 0.18382350 Iteration 50 RMS(Cart)= 0.00225949 RMS(Int)= 0.28835045 Iteration 51 RMS(Cart)= 0.00125408 RMS(Int)= 0.28259745 Iteration 52 RMS(Cart)= 0.00125861 RMS(Int)= 0.18802396 Iteration 53 RMS(Cart)= 0.00221726 RMS(Int)= 0.28376584 Iteration 54 RMS(Cart)= 0.00130568 RMS(Int)= 0.27302735 Iteration 55 RMS(Cart)= 0.00137626 RMS(Int)= 0.19901134 Iteration 56 RMS(Cart)= 0.00208084 RMS(Int)= 0.27139377 Iteration 57 RMS(Cart)= 0.00145246 RMS(Int)= 0.19703962 Iteration 58 RMS(Cart)= 0.00207092 RMS(Int)= 0.27493685 Iteration 59 RMS(Cart)= 0.00144182 RMS(Int)= 0.25640279 Iteration 60 RMS(Cart)= 0.00160514 RMS(Int)= 0.21589113 Iteration 61 RMS(Cart)= 0.00181914 RMS(Int)= 0.24939060 Iteration 62 RMS(Cart)= 0.00170809 RMS(Int)= 0.22257035 Iteration 63 RMS(Cart)= 0.00169365 RMS(Int)= 0.24301944 Iteration 64 RMS(Cart)= 0.00178143 RMS(Int)= 0.22899376 Iteration 65 RMS(Cart)= 0.00158432 RMS(Int)= 0.22769335 Iteration 66 RMS(Cart)= 0.00192138 RMS(Int)= 0.24463480 Iteration 67 RMS(Cart)= 0.00132732 RMS(Int)= 0.23672035 Iteration 68 RMS(Cart)= 0.00138206 RMS(Int)= 0.23494293 Iteration 69 RMS(Cart)= 0.00190803 RMS(Int)= 0.23564325 Iteration 70 RMS(Cart)= 0.00143554 RMS(Int)= 0.23313072 Iteration 71 RMS(Cart)= 0.00189302 RMS(Int)= 0.23872277 Iteration 72 RMS(Cart)= 0.00140979 RMS(Int)= 0.03166937 New curvilinear step failed, DQL= 4.43D+00 SP=-7.95D-01. ITry= 4 IFail=1 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00546826 RMS(Int)= 0.45920481 Iteration 2 RMS(Cart)= 0.06210687 RMS(Int)= 0.45193728 Iteration 3 RMS(Cart)= 0.00286839 RMS(Int)= 0.42250814 Iteration 4 RMS(Cart)= 0.00104612 RMS(Int)= 0.39409415 Iteration 5 RMS(Cart)= 0.00113907 RMS(Int)= 0.37452116 Iteration 6 RMS(Cart)= 0.00038022 RMS(Int)= 0.37059155 Iteration 7 RMS(Cart)= 0.00028466 RMS(Int)= 0.36779868 Iteration 8 RMS(Cart)= 0.00026114 RMS(Int)= 0.36528851 Iteration 9 RMS(Cart)= 0.00025286 RMS(Int)= 0.36288954 Iteration 10 RMS(Cart)= 0.00025034 RMS(Int)= 0.36053372 Iteration 11 RMS(Cart)= 0.00025086 RMS(Int)= 0.35817996 Iteration 12 RMS(Cart)= 0.00025341 RMS(Int)= 0.35579130 Iteration 13 RMS(Cart)= 0.00025749 RMS(Int)= 0.35331905 Iteration 14 RMS(Cart)= 0.00026337 RMS(Int)= 0.35067175 Iteration 15 RMS(Cart)= 0.00027180 RMS(Int)= 0.34759880 Iteration 16 RMS(Cart)= 0.00028677 RMS(Int)= 0.34261471 Iteration 17 RMS(Cart)= 0.00031856 RMS(Int)= 0.12727281 Iteration 18 RMS(Cart)= 0.00228920 RMS(Int)= 0.34490149 Iteration 19 RMS(Cart)= 0.00042678 RMS(Int)= 0.34244918 Iteration 20 RMS(Cart)= 0.00042354 RMS(Int)= 0.33986371 Iteration 21 RMS(Cart)= 0.00042294 RMS(Int)= 0.33699157 Iteration 22 RMS(Cart)= 0.00042684 RMS(Int)= 0.33323859 Iteration 23 RMS(Cart)= 0.00044178 RMS(Int)= 0.25663263 Iteration 24 RMS(Cart)= 0.00137433 RMS(Int)= 0.21541939 Iteration 25 RMS(Cart)= 0.00151583 RMS(Int)= 0.23973310 Iteration 26 RMS(Cart)= 0.00155042 RMS(Int)= 0.23211907 Iteration 27 RMS(Cart)= 0.00126481 RMS(Int)= 0.21170779 Iteration 28 RMS(Cart)= 0.00148852 RMS(Int)= 0.26017336 Iteration 29 RMS(Cart)= 0.00142863 RMS(Int)= 0.17509858 Iteration 30 RMS(Cart)= 0.00196401 RMS(Int)= 0.29693743 Iteration 31 RMS(Cart)= 0.00100109 RMS(Int)= 0.29284459 Iteration 32 RMS(Cart)= 0.00098789 RMS(Int)= 0.16132865 Iteration 33 RMS(Cart)= 0.00209751 RMS(Int)= 0.31072253 Iteration 34 RMS(Cart)= 0.00082545 RMS(Int)= 0.30743589 Iteration 35 RMS(Cart)= 0.00081311 RMS(Int)= 0.30120724 Iteration 36 RMS(Cart)= 0.00084089 RMS(Int)= 0.16946749 Iteration 37 RMS(Cart)= 0.00204928 RMS(Int)= 0.30207326 Iteration 38 RMS(Cart)= 0.00091083 RMS(Int)= 0.29749409 Iteration 39 RMS(Cart)= 0.00091059 RMS(Int)= 0.16948937 Iteration 40 RMS(Cart)= 0.00203358 RMS(Int)= 0.30236640 Iteration 41 RMS(Cart)= 0.00092136 RMS(Int)= 0.29838318 Iteration 42 RMS(Cart)= 0.00091240 RMS(Int)= 0.13877583 Iteration 43 RMS(Cart)= 0.00224024 RMS(Int)= 0.33341307 Iteration 44 RMS(Cart)= 0.00055635 RMS(Int)= 0.33080374 Iteration 45 RMS(Cart)= 0.00054920 RMS(Int)= 0.32788936 Iteration 46 RMS(Cart)= 0.00054731 RMS(Int)= 0.32400980 Iteration 47 RMS(Cart)= 0.00055842 RMS(Int)= 0.08929275 Iteration 48 RMS(Cart)= 0.00229735 RMS(Int)= 0.38337915 Iteration 49 RMS(Cart)= 0.00058972 RMS(Int)= 0.36751120 Iteration 50 RMS(Cart)= 0.00019536 RMS(Int)= 0.36511890 Iteration 51 RMS(Cart)= 0.00019733 RMS(Int)= 0.36276639 Iteration 52 RMS(Cart)= 0.00020168 RMS(Int)= 0.36040367 Iteration 53 RMS(Cart)= 0.00020761 RMS(Int)= 0.35798399 Iteration 54 RMS(Cart)= 0.00021500 RMS(Int)= 0.35543702 Iteration 55 RMS(Cart)= 0.00022441 RMS(Int)= 0.35260304 Iteration 56 RMS(Cart)= 0.00023675 RMS(Int)= 0.34884957 Iteration 57 RMS(Cart)= 0.00025814 RMS(Int)= 0.06630211 Iteration 58 RMS(Cart)= 0.00224545 RMS(Int)= 0.40687972 Iteration 59 RMS(Cart)= 0.00075605 RMS(Int)= 0.38335332 Iteration 60 RMS(Cart)= 0.00069631 RMS(Int)= 0.37021173 Iteration 61 RMS(Cart)= 0.00022714 RMS(Int)= 0.36760295 Iteration 62 RMS(Cart)= 0.00021789 RMS(Int)= 0.36517473 Iteration 63 RMS(Cart)= 0.00021660 RMS(Int)= 0.36281170 Iteration 64 RMS(Cart)= 0.00021865 RMS(Int)= 0.36045989 Iteration 65 RMS(Cart)= 0.00022271 RMS(Int)= 0.35807790 Iteration 66 RMS(Cart)= 0.00022819 RMS(Int)= 0.35561563 Iteration 67 RMS(Cart)= 0.00023530 RMS(Int)= 0.35298257 Iteration 68 RMS(Cart)= 0.00024471 RMS(Int)= 0.34993426 Iteration 69 RMS(Cart)= 0.00025868 RMS(Int)= 0.34502732 Iteration 70 RMS(Cart)= 0.00029231 RMS(Int)= 0.12477058 Iteration 71 RMS(Cart)= 0.00229479 RMS(Int)= 0.34743406 Iteration 72 RMS(Cart)= 0.00040220 RMS(Int)= 0.34501275 Iteration 73 RMS(Cart)= 0.00039945 RMS(Int)= 0.34248659 Iteration 74 RMS(Cart)= 0.00039914 RMS(Int)= 0.33974558 Iteration 75 RMS(Cart)= 0.00040212 RMS(Int)= 0.33644714 Iteration 76 RMS(Cart)= 0.00041248 RMS(Int)= 0.32945158 Iteration 77 RMS(Cart)= 0.00046678 RMS(Int)= 0.14184223 Iteration 78 RMS(Cart)= 0.00224388 RMS(Int)= 0.33006866 Iteration 79 RMS(Cart)= 0.00057776 RMS(Int)= 0.32730127 Iteration 80 RMS(Cart)= 0.00057212 RMS(Int)= 0.32396013 Iteration 81 RMS(Cart)= 0.00057493 RMS(Int)= 0.31675424 Iteration 82 RMS(Cart)= 0.00062731 RMS(Int)= 0.15448304 Iteration 83 RMS(Cart)= 0.00217331 RMS(Int)= 0.31722738 Iteration 84 RMS(Cart)= 0.00072448 RMS(Int)= 0.31393814 Iteration 85 RMS(Cart)= 0.00071826 RMS(Int)= 0.30759594 Iteration 86 RMS(Cart)= 0.00075301 RMS(Int)= 0.16319830 Iteration 87 RMS(Cart)= 0.00210505 RMS(Int)= 0.30843428 Iteration 88 RMS(Cart)= 0.00083266 RMS(Int)= 0.30457637 Iteration 89 RMS(Cart)= 0.00082774 RMS(Int)= 0.14408543 New curvilinear step failed, DQL= 4.44D+00 SP=-9.04D-01. ITry= 5 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00457940 RMS(Int)= 0.44826958 Iteration 2 RMS(Cart)= 0.05164423 RMS(Int)= 0.44496610 Iteration 3 RMS(Cart)= 0.00197607 RMS(Int)= 0.41632890 Iteration 4 RMS(Cart)= 0.00089214 RMS(Int)= 0.38895582 Iteration 5 RMS(Cart)= 0.00077442 RMS(Int)= 0.37504803 Iteration 6 RMS(Cart)= 0.00025864 RMS(Int)= 0.37185390 Iteration 7 RMS(Cart)= 0.00022042 RMS(Int)= 0.36922047 Iteration 8 RMS(Cart)= 0.00020868 RMS(Int)= 0.36676918 Iteration 9 RMS(Cart)= 0.00020462 RMS(Int)= 0.36439306 Iteration 10 RMS(Cart)= 0.00020395 RMS(Int)= 0.36204008 Iteration 11 RMS(Cart)= 0.00020527 RMS(Int)= 0.35967275 Iteration 12 RMS(Cart)= 0.00020804 RMS(Int)= 0.35725069 Iteration 13 RMS(Cart)= 0.00021215 RMS(Int)= 0.35471102 Iteration 14 RMS(Cart)= 0.00021781 RMS(Int)= 0.35191517 Iteration 15 RMS(Cart)= 0.00022621 RMS(Int)= 0.34836529 Iteration 16 RMS(Cart)= 0.00024119 RMS(Int)= 0.33036600 Iteration 17 RMS(Cart)= 0.00039101 RMS(Int)= 0.14131498 Iteration 18 RMS(Cart)= 0.00183703 RMS(Int)= 0.33000258 Iteration 19 RMS(Cart)= 0.00049172 RMS(Int)= 0.32709540 Iteration 20 RMS(Cart)= 0.00048779 RMS(Int)= 0.32326948 Iteration 21 RMS(Cart)= 0.00049472 RMS(Int)= 0.14216988 New curvilinear step failed, DQL= 4.44D+00 SP=-9.32D-01. ITry= 6 IFail=1 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00366352 RMS(Int)= 0.02567737 Iteration 2 RMS(Cart)= 0.00012270 RMS(Int)= 0.02558196 Iteration 3 RMS(Cart)= 0.00012128 RMS(Int)= 0.02548765 Iteration 4 RMS(Cart)= 0.00011983 RMS(Int)= 0.02539445 Iteration 5 RMS(Cart)= 0.00011834 RMS(Int)= 0.02530236 Iteration 6 RMS(Cart)= 0.00011669 RMS(Int)= 0.02521132 Iteration 7 RMS(Cart)= 0.00011425 RMS(Int)= 0.47091796 Iteration 8 RMS(Cart)= 0.05071430 RMS(Int)= 0.46214291 Iteration 9 RMS(Cart)= 0.00643385 RMS(Int)= 0.45944457 Iteration 10 RMS(Cart)= 0.00216816 RMS(Int)= 0.45855384 Iteration 11 RMS(Cart)= 0.00073772 RMS(Int)= 0.45825184 Iteration 12 RMS(Cart)= 0.00025170 RMS(Int)= 0.45814890 Iteration 13 RMS(Cart)= 0.00008586 RMS(Int)= 0.45811374 Iteration 14 RMS(Cart)= 0.00002923 RMS(Int)= 0.45810171 Iteration 15 RMS(Cart)= 0.00000988 RMS(Int)= 0.45809758 Iteration 16 RMS(Cart)= 0.00000328 RMS(Int)= 0.45809615 Iteration 17 RMS(Cart)= 0.00000103 RMS(Int)= 0.45809564 Iteration 18 RMS(Cart)= 0.00000028 RMS(Int)= 0.45809544 ITry= 7 IFail=0 DXMaxC= 2.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72852 -0.00400 0.00000 -0.00117 -0.00047 2.72805 R2 2.71853 0.00009 0.00000 0.00340 0.00136 2.71988 R3 3.32046 -0.00440 0.00000 0.02542 0.01017 3.33063 R4 2.71106 0.00033 0.00000 -0.00880 -0.00353 2.70753 R5 2.60925 0.00385 0.00000 0.00776 0.00302 2.61227 R6 2.05614 0.00010 0.00000 0.00177 0.00071 2.05685 R7 2.05065 -0.00022 0.00000 0.00164 0.00066 2.05131 R8 2.58496 -0.00146 0.00000 0.00529 0.00218 2.58714 R9 2.71384 -0.00075 0.00000 -0.00938 -0.00379 2.71005 R10 2.05096 0.00019 0.00000 -0.00086 -0.00035 2.05061 R11 2.59054 -0.00298 0.00000 0.00161 0.00073 2.59127 R12 2.05719 0.00009 0.00000 0.00017 0.00007 2.05726 R13 2.75072 -0.01802 0.00000 -0.03281 -0.01314 2.73757 R14 2.83113 -0.00212 0.00000 -0.00589 -0.00236 2.82877 R15 2.92063 -0.00007 0.00000 0.03265 0.01306 2.93369 R16 2.10952 -0.00090 0.00000 -0.00031 -0.00012 2.10939 R17 2.06350 -0.00240 0.00000 0.00619 0.00248 2.06598 R18 2.09537 0.00264 0.00000 -0.00582 -0.00233 2.09304 R19 2.16676 0.00035 0.00000 -0.04213 -0.01685 2.14991 A1 2.07406 -0.00105 0.00000 -0.00748 0.04017 2.11424 A2 2.00859 0.00214 0.00000 -0.00095 0.03575 2.04434 A3 1.95214 0.00042 0.00000 -0.01113 0.03210 1.98425 A4 2.10405 -0.00085 0.00000 0.01024 0.00400 2.10805 A5 2.06767 0.00073 0.00000 -0.00227 -0.00086 2.06681 A6 2.11140 0.00009 0.00000 -0.00807 -0.00318 2.10822 A7 2.07620 0.00295 0.00000 -0.00055 -0.00021 2.07599 A8 2.01318 -0.00483 0.00000 0.01173 0.00474 2.01791 A9 2.15216 0.00236 0.00000 -0.00489 -0.00201 2.15016 A10 2.10751 0.00214 0.00000 0.00975 0.00377 2.11128 A11 2.00329 -0.00226 0.00000 -0.00502 -0.00193 2.00137 A12 2.16426 0.00016 0.00000 0.00270 0.00088 2.16513 A13 2.12048 -0.00078 0.00000 -0.00582 -0.00241 2.11807 A14 2.10214 0.00043 0.00000 -0.00146 -0.00054 2.10160 A15 2.05564 0.00062 0.00000 0.00504 0.00203 2.05767 A16 2.08297 0.00675 0.00000 -0.00950 -0.00396 2.07901 A17 2.31656 0.01826 0.00000 0.02698 0.01086 2.32742 A18 1.88309 -0.02527 0.00000 -0.01668 -0.00663 1.87646 A19 2.03683 0.00251 0.00000 0.04772 0.01894 2.05577 A20 2.33240 0.01333 0.00000 -0.07359 -0.02999 2.30242 A21 1.89465 -0.01651 0.00000 0.04781 0.01889 1.91353 A22 1.88957 0.00096 0.00000 0.01323 0.00530 1.89486 A23 2.05197 0.00290 0.00000 -0.01226 -0.00490 2.04707 A24 1.76687 0.00187 0.00000 -0.00041 -0.00016 1.76671 A25 1.58282 -0.00586 0.00000 -0.03354 0.00155 1.58437 A26 3.13307 -0.01155 0.00000 0.18083 -0.00095 3.13212 A27 1.75684 -0.01780 0.00000 0.00385 -0.02500 1.73183 A28 1.56333 0.01202 0.00000 -0.06433 -0.01073 1.55260 A29 1.93844 0.00044 0.00000 0.03204 0.01240 1.95084 A30 1.37638 0.00645 0.00000 0.17350 0.04279 1.41917 D1 -0.93731 -0.00153 0.00000 -0.08498 0.05566 -0.88165 D2 -3.07215 0.00034 0.00000 0.08063 -3.03161 0.17943 D3 -2.88498 0.00079 0.00000 -0.11108 0.04483 -2.84015 D4 2.90958 -0.00284 0.00000 -0.05857 -0.11275 2.79683 D5 0.77474 -0.00097 0.00000 0.10703 3.08316 -2.42528 D6 0.96190 -0.00052 0.00000 -0.08468 -0.12358 0.83832 D7 2.76482 -0.00090 0.00000 0.03288 0.01323 2.77805 D8 -0.08110 -0.00294 0.00000 0.01202 0.00472 -0.07638 D9 -0.36513 0.00175 0.00000 0.04256 0.01711 -0.34802 D10 3.07214 -0.00029 0.00000 0.02170 0.00860 3.08074 D11 0.21528 -0.00052 0.00000 -0.03525 -0.01418 0.20110 D12 -3.03522 0.00236 0.00000 -0.05958 -0.02375 -3.05897 D13 -2.93825 -0.00324 0.00000 -0.04513 -0.01813 -2.95638 D14 0.09443 -0.00035 0.00000 -0.06946 -0.02770 0.06673 D15 -0.37127 0.00244 0.00000 0.05031 0.02033 -0.35094 D16 2.72936 -0.00753 0.00000 0.07880 0.03182 2.76118 D17 3.08034 0.00026 0.00000 0.02744 0.01101 3.09135 D18 -0.10221 -0.00971 0.00000 0.05592 0.02249 -0.07972 D19 3.13238 0.00119 0.00000 0.05165 0.02099 -3.12982 D20 0.09690 -0.00162 0.00000 0.07572 0.03047 0.12737 D21 0.12208 0.00082 0.00000 -0.00824 -0.00315 0.11893 D22 -2.91339 -0.00199 0.00000 0.01584 0.00633 -2.90707 D23 -0.56189 -0.00060 0.00000 0.05007 0.02028 -0.54161 D24 2.81781 0.00589 0.00000 -0.09294 -0.03663 2.78118 D25 2.71584 -0.00114 0.00000 -0.01260 -0.00495 2.71089 D26 -0.18765 0.00534 0.00000 -0.15561 -0.06186 -0.24951 D27 0.72351 0.00068 0.00000 -0.08046 -0.03258 0.69094 D28 -2.59913 -0.00088 0.00000 0.01162 0.00561 -2.59351 D29 -2.38646 0.00758 0.00000 -0.10340 -0.04172 -2.42818 D30 0.57408 0.00602 0.00000 -0.01132 -0.00353 0.57056 D31 -0.99576 0.00889 0.00000 0.04738 0.01891 -0.97684 D32 0.99064 0.01367 0.00000 0.04909 0.01959 1.01023 D33 2.10831 0.00021 0.00000 0.07347 0.02943 2.13774 D34 -2.18847 0.00499 0.00000 0.07518 0.03011 -2.15836 D35 1.83956 0.03191 0.00000 0.18813 0.09774 1.93731 D36 -1.30923 0.02215 0.00000 0.34019 0.11322 -1.19601 D37 -2.66855 0.01049 0.00000 0.18194 0.07252 -2.59602 D38 -1.07789 0.03645 0.00000 0.05199 0.04370 -1.03420 D39 2.05649 0.02669 0.00000 0.20405 0.05918 2.11567 D40 0.69718 0.01503 0.00000 0.04580 0.01848 0.71566 Item Value Threshold Converged? Maximum Force 0.036453 0.000450 NO RMS Force 0.008970 0.000300 NO Maximum Displacement 0.272835 0.001800 NO RMS Displacement 0.061141 0.001200 NO Predicted change in Energy= 3.079924D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.569883 0.324960 0.515515 2 8 0 1.163184 0.383377 1.899433 3 8 0 2.950208 0.138868 0.152667 4 6 0 -3.055888 -0.602455 -0.099178 5 6 0 -1.884960 -1.334786 -0.480536 6 6 0 -1.695840 1.310683 0.622532 7 6 0 -2.949661 0.619742 0.537884 8 1 0 -4.030830 -1.038145 -0.309799 9 1 0 -1.967334 -2.402792 -0.656324 10 1 0 -1.617446 2.264730 1.133580 11 1 0 -3.840221 1.135053 0.893585 12 6 0 -0.691844 -0.701857 -0.256514 13 6 0 -0.677014 0.737621 -0.094336 14 6 0 0.715037 -1.187663 -0.096995 15 6 0 0.662820 1.309338 -0.631053 16 1 0 0.741343 -1.934408 0.732269 17 1 0 1.141200 -1.768072 -0.919640 18 1 0 0.088017 1.932764 -1.343579 19 1 0 0.980746 0.802074 -1.598486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443622 0.000000 3 O 1.439301 2.510863 0.000000 4 C 4.757699 4.771464 6.056911 0.000000 5 C 3.960154 4.231727 5.094257 1.432765 0.000000 6 C 3.412923 3.265637 4.814528 2.455747 2.872461 7 C 4.529203 4.338799 5.931955 1.382352 2.447641 8 H 5.822988 5.820585 7.094655 1.088440 2.172995 9 H 4.617980 4.908642 5.594347 2.176367 1.085506 10 H 3.782034 3.443534 5.132733 3.436503 3.953916 11 H 5.483467 5.158566 6.902990 2.149347 3.436766 12 C 2.601114 3.044170 3.760159 2.371357 1.369054 13 C 2.364477 2.736225 3.684597 2.730361 2.429641 14 C 1.842270 2.579676 2.611131 3.816064 2.632249 15 C 1.762493 2.740643 2.686329 4.215048 3.674946 16 H 2.416238 2.629134 3.084395 4.109059 2.954304 17 H 2.573756 3.546320 2.838797 4.432535 3.088397 18 H 2.870051 3.751494 3.694449 4.226110 3.913357 19 H 2.245823 3.527609 2.717565 4.529353 3.745431 6 7 8 9 10 6 C 0.000000 7 C 1.434097 0.000000 8 H 3.440700 2.153157 0.000000 9 H 3.936887 3.395116 2.498071 0.000000 10 H 1.085136 2.199008 4.337828 5.011181 0.000000 11 H 2.168568 1.088653 2.491437 4.292584 2.504894 12 C 2.414756 2.734123 3.356301 2.163308 3.404371 13 C 1.371242 2.361890 3.801034 3.441359 2.173534 14 C 3.545671 4.135190 4.752988 2.997415 4.344400 15 C 2.671096 3.859013 5.257779 4.549533 3.037486 16 H 4.059867 4.492770 4.966169 3.079692 4.832980 17 H 4.461594 4.955924 5.258764 3.183581 5.299937 18 H 2.726669 3.806760 5.182654 4.847043 3.025743 19 H 3.515069 4.477212 5.492086 4.455334 4.044026 11 12 13 14 15 11 H 0.000000 12 C 3.822204 0.000000 13 C 3.337637 1.448661 0.000000 14 C 5.208324 1.496920 2.375823 0.000000 15 C 4.757339 2.453630 1.552443 2.554008 0.000000 16 H 5.517096 2.133284 3.136041 1.116243 3.519474 17 H 6.044045 2.221846 3.203986 1.093267 3.127712 18 H 4.590458 2.954847 1.890568 3.418215 1.107589 19 H 5.437188 2.619208 2.239372 2.506816 1.137682 16 17 18 19 16 H 0.000000 17 H 1.707734 0.000000 18 H 4.437454 3.871060 0.000000 19 H 3.602508 2.663123 1.463012 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 16 0 1.689651 -0.150651 -0.111239 2 8 0 1.400301 -0.738194 -1.397752 3 8 0 3.019760 0.283267 0.226564 4 6 0 -3.024641 0.490506 -0.102738 5 6 0 -1.943001 1.418625 0.043769 6 6 0 -1.478727 -1.415494 -0.013247 7 6 0 -2.781193 -0.862599 -0.246748 8 1 0 -4.041795 0.877803 -0.112698 9 1 0 -2.114831 2.465896 -0.184315 10 1 0 -1.292091 -2.477074 -0.138686 11 1 0 -3.601544 -1.553236 -0.434392 12 6 0 -0.693847 0.864045 0.123546 13 6 0 -0.563881 -0.529926 0.495802 14 6 0 0.683227 1.392278 -0.132200 15 6 0 0.765860 -0.741809 1.268444 16 1 0 0.722780 1.792233 -1.173579 17 1 0 0.999821 2.266077 0.443541 18 1 0 0.181555 -1.121100 2.129535 19 1 0 0.968434 0.105474 2.000151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4718551 0.7553600 0.6820472 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 346.4272353960 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999280 -0.037176 0.001029 0.007544 Ang= -4.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273376450253E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0008 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 16 0.008172823 -0.017567083 -0.008916270 2 8 0.007682122 0.013935345 0.000157784 3 8 0.003375547 0.011513149 0.001390533 4 6 0.001252555 0.000325688 -0.004463922 5 6 -0.004563570 -0.003560031 0.026422130 6 6 -0.012146853 0.002019685 -0.017963873 7 6 0.000767314 0.003916991 -0.002323393 8 1 -0.000144573 -0.000879183 0.002242570 9 1 0.000886703 0.001231164 -0.006261730 10 1 -0.000255128 0.001565361 -0.003078473 11 1 0.000430211 -0.001702602 0.003399890 12 6 0.011369102 0.003270613 -0.018231802 13 6 0.008157290 -0.010297254 0.006960155 14 6 -0.010355014 -0.006635359 0.012806118 15 6 -0.044682447 -0.048063172 0.005019028 16 1 -0.000353375 -0.001367835 -0.001825141 17 1 0.002142301 0.007135500 -0.002890474 18 1 0.029180256 0.044475108 0.011703007 19 1 -0.000915262 0.000683913 -0.004146137 ------------------------------------------------------------------- Cartesian Forces: Max 0.048063172 RMS 0.013618508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015645498 RMS 0.005091051 Search for a saddle point. Step number 79 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00526 0.00920 0.01233 0.01690 0.02323 Eigenvalues --- 0.02764 0.02958 0.03185 0.03516 0.03912 Eigenvalues --- 0.04330 0.05660 0.05893 0.06171 0.08160 Eigenvalues --- 0.09172 0.09947 0.10585 0.10878 0.10918 Eigenvalues --- 0.12986 0.14389 0.14854 0.15527 0.16172 Eigenvalues --- 0.16645 0.19153 0.22662 0.23256 0.24030 Eigenvalues --- 0.25290 0.25736 0.26259 0.26446 0.26795 Eigenvalues --- 0.27622 0.28141 0.29619 0.34538 0.37007 Eigenvalues --- 0.39835 0.46674 0.48074 0.51318 0.52088 Eigenvalues --- 0.52704 0.54222 0.68010 0.71284 1.13994 Eigenvalues --- 6.54144 Eigenvectors required to have negative eigenvalues: D2 D5 D36 D35 D32 1 -0.54261 -0.50671 0.24271 0.22575 0.16645 D31 D37 D39 D27 D34 1 0.16034 0.15945 0.15906 -0.15790 0.15097 RFO step: Lambda0=1.788733591D-02 Lambda=-1.96105938D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10372645 RMS(Int)= 0.09289357 Iteration 2 RMS(Cart)= 0.02236778 RMS(Int)= 0.06277657 Iteration 3 RMS(Cart)= 0.00836809 RMS(Int)= 0.03292639 Iteration 4 RMS(Cart)= 0.00668969 RMS(Int)= 0.00537868 Iteration 5 RMS(Cart)= 0.00110381 RMS(Int)= 0.00455594 Iteration 6 RMS(Cart)= 0.00008096 RMS(Int)= 0.00455571 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00455571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 -0.00145 0.00000 0.00666 0.00666 2.73471 R2 2.71988 0.00140 0.00000 0.00519 0.00519 2.72507 R3 3.33063 0.00070 0.00000 0.03411 0.03411 3.36473 R4 2.70753 -0.00144 0.00000 0.00485 0.00516 2.71269 R5 2.61227 0.00012 0.00000 -0.00485 -0.00465 2.60762 R6 2.05685 0.00005 0.00000 -0.00036 -0.00036 2.05649 R7 2.05131 -0.00026 0.00000 -0.00359 -0.00359 2.04772 R8 2.58714 0.00080 0.00000 0.00553 0.00563 2.59277 R9 2.71005 -0.00229 0.00000 0.00407 0.00397 2.71402 R10 2.05061 -0.00009 0.00000 0.00051 0.00051 2.05112 R11 2.59127 0.00014 0.00000 -0.00450 -0.00480 2.58648 R12 2.05726 -0.00005 0.00000 -0.00081 -0.00081 2.05645 R13 2.73757 -0.00073 0.00000 0.03665 0.03645 2.77402 R14 2.82877 -0.00691 0.00000 0.00291 0.00291 2.83168 R15 2.93369 0.00246 0.00000 -0.00971 -0.00971 2.92398 R16 2.10939 -0.00045 0.00000 0.00454 0.00454 2.11394 R17 2.06598 -0.00078 0.00000 0.00231 0.00231 2.06828 R18 2.09304 0.00236 0.00000 0.02490 0.02490 2.11794 R19 2.14991 0.00296 0.00000 0.00973 0.00973 2.15964 A1 2.11424 0.00321 0.00000 -0.07300 -0.09065 2.02359 A2 2.04434 -0.00671 0.00000 -0.04452 -0.05595 1.98839 A3 1.98425 -0.01021 0.00000 -0.03865 -0.05042 1.93382 A4 2.10805 -0.00035 0.00000 0.00508 0.00455 2.11260 A5 2.06681 0.00046 0.00000 -0.00177 -0.00270 2.06411 A6 2.10822 -0.00013 0.00000 -0.00431 -0.00520 2.10301 A7 2.07599 0.00109 0.00000 0.00988 0.00960 2.08559 A8 2.01791 0.00091 0.00000 -0.00281 -0.00284 2.01508 A9 2.15016 -0.00116 0.00000 0.00309 0.00272 2.15287 A10 2.11128 -0.00075 0.00000 0.00805 0.00842 2.11970 A11 2.00137 0.00305 0.00000 -0.00630 -0.00713 1.99424 A12 2.16513 -0.00222 0.00000 -0.00056 -0.00018 2.16496 A13 2.11807 -0.00068 0.00000 0.00036 0.00014 2.11821 A14 2.10160 0.00027 0.00000 -0.00072 -0.00061 2.10099 A15 2.05767 0.00061 0.00000 0.00034 0.00043 2.05810 A16 2.07901 0.00108 0.00000 -0.01478 -0.01519 2.06383 A17 2.32742 -0.00171 0.00000 -0.00553 -0.00575 2.32167 A18 1.87646 0.00053 0.00000 0.01933 0.01911 1.89557 A19 2.05577 -0.00137 0.00000 -0.01599 -0.01685 2.03892 A20 2.30242 -0.00492 0.00000 0.07417 0.07458 2.37700 A21 1.91353 0.00649 0.00000 -0.05511 -0.05487 1.85866 A22 1.89486 0.00122 0.00000 -0.00574 -0.00574 1.88912 A23 2.04707 0.00031 0.00000 -0.00422 -0.00422 2.04285 A24 1.76671 0.00193 0.00000 0.00948 0.00947 1.77619 A25 1.58437 0.00722 0.00000 -0.05796 -0.03539 1.54899 A26 3.13212 -0.00183 0.00000 -0.08230 -0.07998 3.05214 A27 1.73183 -0.00468 0.00000 0.09576 0.08974 1.82157 A28 1.55260 -0.00807 0.00000 0.02254 0.04520 1.59779 A29 1.95084 -0.00390 0.00000 0.04144 0.04046 1.99131 A30 1.41917 0.00649 0.00000 -0.01337 -0.01994 1.39923 D1 -0.88165 -0.01565 0.00000 -0.12460 -0.11901 -1.00066 D2 0.17943 -0.01086 0.00000 0.44681 0.44978 0.62921 D3 -2.84015 -0.01261 0.00000 -0.16398 -0.16025 -3.00040 D4 2.79683 0.00706 0.00000 0.16905 0.16645 2.96328 D5 -2.42528 0.01184 0.00000 0.74046 0.73524 -1.69004 D6 0.83832 0.01010 0.00000 0.12967 0.12521 0.96353 D7 2.77805 0.00203 0.00000 0.04242 0.04258 2.82063 D8 -0.07638 -0.00078 0.00000 0.00567 0.00587 -0.07051 D9 -0.34802 0.00305 0.00000 0.11585 0.11601 -0.23201 D10 3.08074 0.00025 0.00000 0.07910 0.07930 -3.12315 D11 0.20110 -0.00047 0.00000 -0.02144 -0.02126 0.17984 D12 -3.05897 0.00156 0.00000 -0.02166 -0.02165 -3.08062 D13 -2.95638 -0.00152 0.00000 -0.09659 -0.09630 -3.05268 D14 0.06673 0.00052 0.00000 -0.09681 -0.09668 -0.02995 D15 -0.35094 0.00296 0.00000 -0.02117 -0.02136 -0.37229 D16 2.76118 -0.00237 0.00000 -0.07095 -0.07088 2.69030 D17 3.09135 -0.00041 0.00000 -0.06083 -0.06084 3.03051 D18 -0.07972 -0.00573 0.00000 -0.11061 -0.11036 -0.19008 D19 -3.12982 -0.00008 0.00000 0.07096 0.07085 -3.05897 D20 0.12737 -0.00205 0.00000 0.07124 0.07129 0.19866 D21 0.11893 -0.00077 0.00000 0.05928 0.05923 0.17816 D22 -2.90707 -0.00274 0.00000 0.05956 0.05967 -2.84740 D23 -0.54161 0.00377 0.00000 -0.07416 -0.07401 -0.61562 D24 2.78118 0.00148 0.00000 -0.09132 -0.09174 2.68943 D25 2.71089 0.00293 0.00000 -0.08683 -0.08656 2.62434 D26 -0.24951 0.00065 0.00000 -0.10399 -0.10429 -0.35380 D27 0.69094 -0.00572 0.00000 0.05897 0.05908 0.75001 D28 -2.59351 -0.00490 0.00000 0.08485 0.08418 -2.50934 D29 -2.42818 -0.00162 0.00000 0.09718 0.09752 -2.33066 D30 0.57056 -0.00080 0.00000 0.12306 0.12262 0.69317 D31 -0.97684 0.00546 0.00000 -0.10676 -0.10655 -1.08339 D32 1.01023 0.00897 0.00000 -0.10130 -0.10109 0.90915 D33 2.13774 0.00059 0.00000 -0.15275 -0.15296 1.98478 D34 -2.15836 0.00410 0.00000 -0.14729 -0.14750 -2.30586 D35 1.93731 0.01142 0.00000 -0.11294 -0.11607 1.82124 D36 -1.19601 0.01304 0.00000 -0.03846 -0.03501 -1.23102 D37 -2.59602 0.00899 0.00000 -0.02960 -0.02988 -2.62590 D38 -1.03420 0.00980 0.00000 -0.13096 -0.13412 -1.16831 D39 2.11567 0.01142 0.00000 -0.05648 -0.05306 2.06261 D40 0.71566 0.00737 0.00000 -0.04762 -0.04793 0.66773 Item Value Threshold Converged? Maximum Force 0.015645 0.000450 NO RMS Force 0.005091 0.000300 NO Maximum Displacement 0.610967 0.001800 NO RMS Displacement 0.121525 0.001200 NO Predicted change in Energy= 3.635914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.555063 0.344865 0.545173 2 8 0 1.202495 0.706687 1.901273 3 8 0 2.965216 0.323276 0.244340 4 6 0 -3.053873 -0.575072 -0.143492 5 6 0 -1.898387 -1.311630 -0.571257 6 6 0 -1.652071 1.250393 0.712288 7 6 0 -2.925253 0.602512 0.564217 8 1 0 -4.035962 -1.010525 -0.317168 9 1 0 -2.002989 -2.353452 -0.850300 10 1 0 -1.535111 2.134560 1.330896 11 1 0 -3.807498 1.122594 0.932173 12 6 0 -0.689667 -0.720099 -0.303741 13 6 0 -0.661093 0.729669 -0.075215 14 6 0 0.691486 -1.263827 -0.098428 15 6 0 0.656731 1.246926 -0.699661 16 1 0 0.675916 -1.928559 0.801163 17 1 0 1.080248 -1.938353 -0.867702 18 1 0 0.095711 1.894255 -1.422386 19 1 0 0.940439 0.734811 -1.681147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447145 0.000000 3 O 1.442046 2.449411 0.000000 4 C 4.750036 4.892917 6.098104 0.000000 5 C 3.989575 4.449997 5.195455 1.435496 0.000000 6 C 3.336708 3.139721 4.732638 2.455551 2.876130 7 C 4.487758 4.340146 5.905753 1.379891 2.451060 8 H 5.817240 5.942367 7.149182 1.088247 2.173581 9 H 4.678461 5.216390 5.748580 2.183247 1.083605 10 H 3.656439 3.139847 4.971347 3.438396 3.953022 11 H 5.432466 5.119781 6.854318 2.146410 3.439543 12 C 2.625570 3.236987 3.840208 2.374064 1.372034 13 C 2.333304 2.716615 3.662976 2.726244 2.438003 14 C 1.935944 2.853569 2.793964 3.808429 2.633115 15 C 1.780540 2.711932 2.659581 4.171041 3.618193 16 H 2.450895 2.903799 3.259096 4.078679 2.981807 17 H 2.726674 3.831241 3.147175 4.412932 3.058255 18 H 2.898552 3.698918 3.671513 4.201550 3.870213 19 H 2.342289 3.592102 2.824284 4.476015 3.671337 6 7 8 9 10 6 C 0.000000 7 C 1.436199 0.000000 8 H 3.443032 2.147651 0.000000 9 H 3.943669 3.404284 2.494125 0.000000 10 H 1.085406 2.206232 4.343032 5.011864 0.000000 11 H 2.170379 1.088225 2.482589 4.303063 2.519285 12 C 2.416894 2.738703 3.358901 2.165960 3.396453 13 C 1.368704 2.356154 3.804807 3.450663 2.171353 14 C 3.531406 4.123484 4.739280 3.002131 4.306941 15 C 2.706322 3.852695 5.221470 4.478786 3.116926 16 H 3.941212 4.408047 4.929020 3.175593 4.655984 17 H 4.486651 4.954838 5.228724 3.111103 5.316254 18 H 2.833043 3.839454 5.170104 4.772299 3.209032 19 H 3.565875 4.472442 5.447128 4.346429 4.142469 11 12 13 14 15 11 H 0.000000 12 C 3.826731 0.000000 13 C 3.327023 1.467948 0.000000 14 C 5.195960 1.498459 2.409157 0.000000 15 C 4.754753 2.416346 1.547303 2.581970 0.000000 16 H 5.424729 2.132136 3.101904 1.118648 3.512341 17 H 6.041440 2.221440 3.283085 1.094488 3.217702 18 H 4.623250 2.950091 1.934911 3.475816 1.120763 19 H 5.433482 2.582878 2.268028 2.561549 1.142833 16 17 18 19 16 H 0.000000 17 H 1.717175 0.000000 18 H 4.460349 3.995732 0.000000 19 H 3.650394 2.797686 1.457681 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 16 0 1.677334 -0.086675 -0.121149 2 8 0 1.506456 -1.074520 -1.164791 3 8 0 3.038529 0.275060 0.188352 4 6 0 -3.051323 0.363459 -0.116216 5 6 0 -2.034443 1.373596 -0.037300 6 6 0 -1.375353 -1.425163 0.031066 7 6 0 -2.721229 -0.974428 -0.188302 8 1 0 -4.088339 0.681833 -0.202909 9 1 0 -2.282246 2.400189 -0.279995 10 1 0 -1.098519 -2.466530 -0.099403 11 1 0 -3.498173 -1.727433 -0.304815 12 6 0 -0.746479 0.908422 0.047772 13 6 0 -0.533478 -0.464285 0.522301 14 6 0 0.579103 1.493272 -0.334540 15 6 0 0.763736 -0.441310 1.365423 16 1 0 0.580714 1.663957 -1.440088 17 1 0 0.810332 2.493076 0.046024 18 1 0 0.208082 -0.761459 2.284588 19 1 0 0.887724 0.497468 2.005260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4218906 0.7577174 0.6720809 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 345.0104996175 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997729 0.065735 0.002463 -0.014507 Ang= 7.72 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) = 0.393724070901E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0011 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 16 0.019536208 0.008793213 -0.031123101 2 8 -0.004227453 -0.011068419 -0.006711691 3 8 -0.004776412 -0.008127569 -0.001723041 4 6 0.000689214 -0.001935793 -0.001145514 5 6 0.001251789 -0.001462294 0.024544420 6 6 -0.009770257 0.006891097 -0.019981482 7 6 0.001239989 0.001328180 -0.000677522 8 1 -0.000341165 0.000379088 -0.001162202 9 1 0.000536025 0.000896247 -0.004009855 10 1 -0.001130762 0.003500537 -0.004353291 11 1 0.000444109 -0.001846743 0.004303694 12 6 0.003355191 0.006496840 -0.014060033 13 6 0.010695282 -0.028209479 -0.003357425 14 6 -0.003653500 0.017278515 0.035915157 15 6 -0.049202457 -0.041084064 0.008156167 16 1 -0.000967466 -0.001694182 -0.005383208 17 1 0.006197360 0.013963960 -0.001240663 18 1 0.031604789 0.037526127 0.016439526 19 1 -0.001480485 -0.001625263 0.005570064 ------------------------------------------------------------------- Cartesian Forces: Max 0.049202457 RMS 0.015024265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061150720 RMS 0.015806370 Search for a saddle point. Step number 80 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00891 0.00940 0.00993 0.01687 0.02344 Eigenvalues --- 0.02752 0.02959 0.03165 0.03538 0.04051 Eigenvalues --- 0.04575 0.06003 0.06144 0.06971 0.08394 Eigenvalues --- 0.09334 0.10317 0.10666 0.10893 0.10904 Eigenvalues --- 0.12914 0.14385 0.14952 0.15438 0.16178 Eigenvalues --- 0.16687 0.19227 0.22980 0.23477 0.24724 Eigenvalues --- 0.25279 0.25763 0.26260 0.26446 0.26797 Eigenvalues --- 0.27602 0.28140 0.30063 0.34447 0.37615 Eigenvalues --- 0.39878 0.46698 0.48093 0.51261 0.52131 Eigenvalues --- 0.52653 0.54254 0.68375 0.73171 1.12724 Eigenvalues --- 6.63681 Eigenvectors required to have negative eigenvalues: D2 D5 D26 D14 D20 1 -0.59068 -0.50806 0.18910 0.16492 -0.15790 D32 D9 D24 D28 D25 1 0.14488 -0.14012 0.13610 -0.13289 0.13233 RFO step: Lambda0=1.563474663D-04 Lambda=-3.73104550D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08640404 RMS(Int)= 0.01116243 Iteration 2 RMS(Cart)= 0.01626417 RMS(Int)= 0.00147713 Iteration 3 RMS(Cart)= 0.00026296 RMS(Int)= 0.00137301 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00137301 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73471 -0.00803 0.00000 -0.00023 -0.00023 2.73448 R2 2.72507 -0.00419 0.00000 -0.00174 -0.00174 2.72333 R3 3.36473 -0.01707 0.00000 0.00356 0.00356 3.36830 R4 2.71269 0.00166 0.00000 -0.00783 -0.00799 2.70470 R5 2.60762 0.00771 0.00000 0.00806 0.00762 2.61524 R6 2.05649 0.00034 0.00000 0.00269 0.00269 2.05918 R7 2.04772 0.00012 0.00000 0.00217 0.00217 2.04988 R8 2.59277 -0.00919 0.00000 -0.00657 -0.00632 2.58644 R9 2.71402 0.00266 0.00000 -0.00219 -0.00234 2.71169 R10 2.05112 0.00025 0.00000 -0.00258 -0.00258 2.04854 R11 2.58648 -0.00575 0.00000 -0.00568 -0.00517 2.58131 R12 2.05645 0.00021 0.00000 -0.00015 -0.00015 2.05630 R13 2.77402 -0.04532 0.00000 -0.03766 -0.03763 2.73638 R14 2.83168 -0.00526 0.00000 0.00023 0.00023 2.83191 R15 2.92398 -0.00870 0.00000 -0.00654 -0.00654 2.91744 R16 2.11394 -0.00331 0.00000 0.00234 0.00234 2.11628 R17 2.06828 -0.00553 0.00000 0.00344 0.00344 2.07172 R18 2.11794 -0.00475 0.00000 -0.01726 -0.01726 2.10067 R19 2.15964 -0.00442 0.00000 -0.01783 -0.01783 2.14181 A1 2.02359 0.00154 0.00000 -0.00971 -0.00971 2.01387 A2 1.98839 0.00709 0.00000 0.01884 0.01884 2.00723 A3 1.93382 0.00683 0.00000 -0.00384 -0.00385 1.92998 A4 2.11260 -0.00300 0.00000 0.01487 0.01409 2.12669 A5 2.06411 0.00151 0.00000 -0.00551 -0.00536 2.05875 A6 2.10301 0.00134 0.00000 -0.01192 -0.01177 2.09125 A7 2.08559 0.00548 0.00000 0.00192 0.00151 2.08710 A8 2.01508 -0.01175 0.00000 0.00861 0.00821 2.02328 A9 2.15287 0.00644 0.00000 0.00250 0.00198 2.15486 A10 2.11970 0.00479 0.00000 0.01055 0.00935 2.12905 A11 1.99424 -0.00814 0.00000 -0.01847 -0.01833 1.97591 A12 2.16496 0.00349 0.00000 0.01428 0.01301 2.17796 A13 2.11821 -0.00076 0.00000 -0.00409 -0.00457 2.11364 A14 2.10099 0.00091 0.00000 -0.00049 -0.00029 2.10070 A15 2.05810 0.00024 0.00000 0.00191 0.00197 2.06007 A16 2.06383 0.01817 0.00000 -0.01118 -0.01170 2.05212 A17 2.32167 0.04249 0.00000 0.04123 0.04157 2.36324 A18 1.89557 -0.06115 0.00000 -0.03057 -0.03040 1.86517 A19 2.03892 0.00581 0.00000 0.06687 0.06572 2.10465 A20 2.37700 0.02577 0.00000 -0.07287 -0.07539 2.30161 A21 1.85866 -0.03286 0.00000 0.02041 0.01809 1.87675 A22 1.88912 0.00086 0.00000 -0.00538 -0.00549 1.88363 A23 2.04285 0.00762 0.00000 -0.01561 -0.01570 2.02715 A24 1.77619 0.00146 0.00000 -0.01146 -0.01166 1.76453 A25 1.54899 -0.01365 0.00000 -0.02045 -0.01780 1.53118 A26 3.05214 0.00743 0.00000 -0.12306 -0.12326 2.92887 A27 1.82157 -0.02326 0.00000 -0.04023 -0.04168 1.77990 A28 1.59779 0.01374 0.00000 0.03269 0.03649 1.63428 A29 1.99131 -0.00105 0.00000 -0.03512 -0.03615 1.95516 A30 1.39923 0.01667 0.00000 0.14882 0.14969 1.54892 D1 -1.00066 0.00419 0.00000 -0.05184 -0.05097 -1.05162 D2 0.62921 0.01051 0.00000 0.00785 0.00748 0.63669 D3 -3.00040 0.01115 0.00000 -0.00614 -0.00664 -3.00704 D4 2.96328 -0.01116 0.00000 -0.05174 -0.05087 2.91241 D5 -1.69004 -0.00484 0.00000 0.00795 0.00757 -1.68247 D6 0.96353 -0.00420 0.00000 -0.00604 -0.00654 0.95699 D7 2.82063 -0.00335 0.00000 0.07970 0.07983 2.90046 D8 -0.07051 -0.00494 0.00000 0.02534 0.02476 -0.04575 D9 -0.23201 -0.00158 0.00000 0.11313 0.11349 -0.11852 D10 -3.12315 -0.00317 0.00000 0.05876 0.05842 -3.06473 D11 0.17984 -0.00145 0.00000 -0.04651 -0.04680 0.13304 D12 -3.08062 0.00248 0.00000 -0.07323 -0.07271 3.12986 D13 -3.05268 -0.00326 0.00000 -0.08031 -0.08072 -3.13340 D14 -0.02995 0.00067 0.00000 -0.10704 -0.10663 -0.13657 D15 -0.37229 0.00213 0.00000 0.04754 0.04838 -0.32391 D16 2.69030 -0.00983 0.00000 0.03608 0.03712 2.72742 D17 3.03051 0.00078 0.00000 -0.00912 -0.00903 3.02148 D18 -0.19008 -0.01118 0.00000 -0.02058 -0.02029 -0.21038 D19 -3.05897 0.00213 0.00000 0.05969 0.06123 -2.99774 D20 0.19866 -0.00176 0.00000 0.08593 0.08668 0.28535 D21 0.17816 0.00041 0.00000 -0.01174 -0.01075 0.16741 D22 -2.84740 -0.00348 0.00000 0.01449 0.01471 -2.83269 D23 -0.61562 -0.00072 0.00000 0.05630 0.05796 -0.55766 D24 2.68943 0.01476 0.00000 -0.08469 -0.08260 2.60683 D25 2.62434 -0.00254 0.00000 -0.01695 -0.01607 2.60827 D26 -0.35380 0.01294 0.00000 -0.15794 -0.15663 -0.51043 D27 0.75001 0.00489 0.00000 -0.08015 -0.08276 0.66726 D28 -2.50934 -0.00189 0.00000 0.01128 0.01712 -2.49222 D29 -2.33066 0.01043 0.00000 -0.07430 -0.07749 -2.40816 D30 0.69317 0.00365 0.00000 0.01713 0.02238 0.71556 D31 -1.08339 0.00971 0.00000 0.07285 0.07269 -1.01070 D32 0.90915 0.01666 0.00000 0.04529 0.04528 0.95443 D33 1.98478 0.00082 0.00000 0.06252 0.06252 2.04730 D34 -2.30586 0.00778 0.00000 0.03496 0.03512 -2.27074 D35 1.82124 0.04103 0.00000 0.20507 0.20277 2.02401 D36 -1.23102 0.03361 0.00000 0.32772 0.32510 -0.90592 D37 -2.62590 0.00909 0.00000 0.14800 0.14712 -2.47879 D38 -1.16831 0.05347 0.00000 0.06983 0.07140 -1.09691 D39 2.06261 0.04605 0.00000 0.19249 0.19373 2.25634 D40 0.66773 0.02154 0.00000 0.01276 0.01575 0.68348 Item Value Threshold Converged? Maximum Force 0.061151 0.000450 NO RMS Force 0.015806 0.000300 NO Maximum Displacement 0.359466 0.001800 NO RMS Displacement 0.099016 0.001200 NO Predicted change in Energy=-2.553897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.544060 0.264782 0.481289 2 8 0 1.300026 0.558882 1.876935 3 8 0 2.931410 0.204736 0.095942 4 6 0 -3.041713 -0.585648 -0.145327 5 6 0 -1.880159 -1.333242 -0.520051 6 6 0 -1.680513 1.289097 0.666181 7 6 0 -2.947683 0.638122 0.494046 8 1 0 -4.015695 -1.057719 -0.271399 9 1 0 -1.983291 -2.373491 -0.809761 10 1 0 -1.570085 2.178752 1.275657 11 1 0 -3.846802 1.191133 0.758294 12 6 0 -0.675562 -0.738691 -0.257831 13 6 0 -0.669145 0.691419 -0.030802 14 6 0 0.727098 -1.219637 -0.041088 15 6 0 0.616040 1.258207 -0.671502 16 1 0 0.717624 -1.931638 0.823269 17 1 0 1.148396 -1.852324 -0.831094 18 1 0 0.072375 2.049283 -1.232165 19 1 0 0.855020 0.757008 -1.659569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447023 0.000000 3 O 1.441123 2.441059 0.000000 4 C 4.705868 4.924448 6.030018 0.000000 5 C 3.909174 4.408997 5.088813 1.431267 0.000000 6 C 3.388404 3.298902 4.771881 2.454807 2.885077 7 C 4.507249 4.467850 5.908471 1.383926 2.460544 8 H 5.764236 5.956980 7.070431 1.089672 2.167545 9 H 4.590152 5.157258 5.623329 2.181310 1.084751 10 H 3.740615 3.350082 5.054891 3.439010 3.956617 11 H 5.476883 5.304803 6.881558 2.149802 3.445914 12 C 2.545580 3.184944 3.745058 2.373763 1.368687 13 C 2.311392 2.744933 3.635508 2.696867 2.409393 14 C 1.773078 2.677721 2.628043 3.823185 2.653319 15 C 1.782425 2.729729 2.657011 4.129870 3.601327 16 H 2.371541 2.766241 3.161320 4.108830 2.985141 17 H 2.522110 3.629094 2.875766 4.430775 3.088421 18 H 2.878579 3.659907 3.652437 4.221566 3.970009 19 H 2.302245 3.569894 2.774566 4.390920 3.626134 6 7 8 9 10 6 C 0.000000 7 C 1.434962 0.000000 8 H 3.440883 2.145328 0.000000 9 H 3.960382 3.420494 2.480273 0.000000 10 H 1.084039 2.209577 4.341558 5.024203 0.000000 11 H 2.170458 1.088147 2.479138 4.317177 2.535053 12 C 2.444514 2.761062 3.355361 2.165029 3.415147 13 C 1.365968 2.338811 3.783750 3.424533 2.175014 14 C 3.548319 4.152306 4.751141 3.044411 4.308122 15 C 2.657914 3.800412 5.193897 4.468206 3.068872 16 H 4.018566 4.488488 4.936227 3.186999 4.725841 17 H 4.484762 4.973548 5.254759 3.174828 5.298879 18 H 2.693365 3.753922 5.223873 4.895417 3.000601 19 H 3.481545 4.371811 5.379973 4.310244 4.064239 11 12 13 14 15 11 H 0.000000 12 C 3.848830 0.000000 13 C 3.312082 1.448032 0.000000 14 C 5.231767 1.498580 2.366799 0.000000 15 C 4.686766 2.413910 1.543842 2.559193 0.000000 16 H 5.530814 2.129054 3.087555 1.119887 3.524169 17 H 6.061418 2.212608 3.227159 1.096309 3.159791 18 H 4.478649 3.046561 1.958806 3.540220 1.111627 19 H 5.304871 2.558254 2.231650 2.557923 1.133396 16 17 18 19 16 H 0.000000 17 H 1.711365 0.000000 18 H 4.526464 4.067089 0.000000 19 H 3.662264 2.753372 1.570089 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 16 0 1.652747 -0.079478 -0.104265 2 8 0 1.555136 -0.916390 -1.280669 3 8 0 2.992295 0.271210 0.295068 4 6 0 -3.022136 0.459575 -0.095135 5 6 0 -1.958940 1.411804 0.011629 6 6 0 -1.454655 -1.428539 -0.031024 7 6 0 -2.778440 -0.899156 -0.193699 8 1 0 -4.036907 0.838156 -0.214721 9 1 0 -2.166935 2.465780 -0.138559 10 1 0 -1.223058 -2.468056 -0.233279 11 1 0 -3.605662 -1.602714 -0.262801 12 6 0 -0.693772 0.892505 0.066246 13 6 0 -0.557247 -0.504226 0.423039 14 6 0 0.681184 1.396323 -0.252196 15 6 0 0.706842 -0.638990 1.299034 16 1 0 0.692469 1.711494 -1.326759 17 1 0 0.981713 2.326681 0.243799 18 1 0 0.178855 -1.202727 2.098499 19 1 0 0.819111 0.228710 2.019506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4765498 0.7614533 0.6797594 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 346.4894635238 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999109 -0.040760 0.004147 0.010083 Ang= -4.84 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) = 0.125346889032E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.045442141 0.033769714 -0.002463875 2 8 -0.006467809 -0.002944005 -0.002445756 3 8 0.002849287 -0.003204462 -0.004977294 4 6 -0.001735061 -0.001153152 0.002669503 5 6 -0.001933656 -0.006117629 0.020137493 6 6 -0.016097347 -0.002015850 -0.013251021 7 6 0.002200646 0.000966979 -0.002349010 8 1 -0.000398327 0.001338815 -0.003437060 9 1 0.000651933 0.000466397 -0.002560642 10 1 -0.000970905 0.004642603 -0.006404593 11 1 -0.000052581 -0.002532969 0.006088084 12 6 -0.002203145 0.003763171 -0.010040383 13 6 0.008234415 -0.004559451 -0.010616485 14 6 -0.017799289 -0.019532628 0.012216500 15 6 -0.048180195 -0.038312234 0.005704259 16 1 -0.000649946 -0.003595595 -0.001902862 17 1 0.003755927 0.005986062 -0.003919644 18 1 0.035105246 0.028875598 0.016939200 19 1 -0.001751333 0.004158636 0.000613585 ------------------------------------------------------------------- Cartesian Forces: Max 0.048180195 RMS 0.014384333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053418838 RMS 0.012654792 Search for a saddle point. Step number 81 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02103 0.00011 0.01097 0.01672 0.02357 Eigenvalues --- 0.02740 0.02994 0.03266 0.03714 0.04140 Eigenvalues --- 0.04824 0.06064 0.06719 0.07466 0.08265 Eigenvalues --- 0.09263 0.10030 0.10765 0.10876 0.10979 Eigenvalues --- 0.13001 0.14269 0.15190 0.15533 0.16289 Eigenvalues --- 0.16750 0.19425 0.22941 0.23335 0.24715 Eigenvalues --- 0.25317 0.25774 0.26270 0.26447 0.26781 Eigenvalues --- 0.27620 0.28145 0.29836 0.34547 0.38249 Eigenvalues --- 0.39951 0.46891 0.48223 0.51446 0.52168 Eigenvalues --- 0.52740 0.54414 0.68436 0.73239 1.12190 Eigenvalues --- 6.69009 Eigenvectors required to have negative eigenvalues: D2 D36 A26 D5 D39 1 -0.37325 -0.36748 0.35365 -0.33550 -0.24596 D9 D18 D26 A30 D14 1 -0.21808 0.18760 0.18133 -0.16675 0.16481 RFO step: Lambda0=2.110237731D-02 Lambda=-2.86463400D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10240969 RMS(Int)= 0.04988335 Iteration 2 RMS(Cart)= 0.01334182 RMS(Int)= 0.01921175 Iteration 3 RMS(Cart)= 0.00752325 RMS(Int)= 0.00259522 Iteration 4 RMS(Cart)= 0.00014688 RMS(Int)= 0.00259089 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00259089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73448 -0.00187 0.00000 -0.00652 -0.00652 2.72796 R2 2.72333 0.00421 0.00000 0.00762 0.00762 2.73095 R3 3.36830 -0.00001 0.00000 0.00166 0.00166 3.36996 R4 2.70470 -0.00326 0.00000 -0.00949 -0.00942 2.69528 R5 2.61524 -0.00481 0.00000 0.00311 0.00320 2.61844 R6 2.05918 0.00017 0.00000 -0.00115 -0.00115 2.05803 R7 2.04988 0.00017 0.00000 0.00324 0.00324 2.05313 R8 2.58644 0.00242 0.00000 0.00999 0.00998 2.59642 R9 2.71169 -0.00188 0.00000 -0.01698 -0.01697 2.69471 R10 2.04854 0.00011 0.00000 0.00482 0.00482 2.05336 R11 2.58131 0.00806 0.00000 0.01316 0.01308 2.59439 R12 2.05630 0.00023 0.00000 0.00172 0.00172 2.05802 R13 2.73638 0.02166 0.00000 -0.00619 -0.00626 2.73012 R14 2.83191 -0.00733 0.00000 -0.00517 -0.00517 2.82674 R15 2.91744 0.02513 0.00000 0.00364 0.00364 2.92108 R16 2.11628 0.00082 0.00000 -0.00960 -0.00960 2.10668 R17 2.07172 0.00081 0.00000 -0.00179 -0.00179 2.06993 R18 2.10067 -0.00516 0.00000 -0.01386 -0.01386 2.08681 R19 2.14181 -0.00274 0.00000 -0.00353 -0.00353 2.13828 A1 2.01387 0.00655 0.00000 -0.00997 -0.01103 2.00284 A2 2.00723 -0.00334 0.00000 -0.02646 -0.02710 1.98013 A3 1.92998 0.00028 0.00000 -0.01657 -0.01725 1.91273 A4 2.12669 -0.00283 0.00000 -0.01706 -0.01804 2.10864 A5 2.05875 0.00104 0.00000 0.01387 0.01236 2.07111 A6 2.09125 0.00172 0.00000 0.01346 0.01194 2.10319 A7 2.08710 -0.00244 0.00000 -0.00259 -0.00282 2.08428 A8 2.02328 0.00532 0.00000 0.01473 0.01425 2.03753 A9 2.15486 -0.00289 0.00000 -0.02273 -0.02334 2.13152 A10 2.12905 -0.00541 0.00000 -0.01396 -0.01436 2.11469 A11 1.97591 0.01207 0.00000 0.04885 0.04808 2.02399 A12 2.17796 -0.00671 0.00000 -0.03614 -0.03634 2.14162 A13 2.11364 0.00190 0.00000 -0.00158 -0.00213 2.11151 A14 2.10070 -0.00063 0.00000 -0.00072 -0.00111 2.09959 A15 2.06007 -0.00106 0.00000 0.00841 0.00826 2.06833 A16 2.05212 0.00294 0.00000 0.03043 0.03003 2.08216 A17 2.36324 -0.02749 0.00000 -0.06602 -0.06578 2.29747 A18 1.86517 0.02431 0.00000 0.03439 0.03435 1.89952 A19 2.10465 -0.01894 0.00000 -0.02658 -0.02862 2.07603 A20 2.30161 -0.03439 0.00000 -0.00965 -0.00912 2.29249 A21 1.87675 0.05342 0.00000 0.03543 0.03598 1.91274 A22 1.88363 0.00054 0.00000 0.03297 0.03250 1.91613 A23 2.02715 0.00196 0.00000 0.01095 0.01053 2.03769 A24 1.76453 0.00094 0.00000 0.02667 0.02584 1.79036 A25 1.53118 0.04479 0.00000 0.00905 0.01572 1.54690 A26 2.92887 -0.03030 0.00000 0.03747 0.02024 2.94912 A27 1.77990 0.00416 0.00000 0.01938 0.01282 1.79272 A28 1.63428 -0.03723 0.00000 -0.12186 -0.11501 1.51927 A29 1.95516 -0.00802 0.00000 0.00156 0.00097 1.95613 A30 1.54892 0.02086 0.00000 -0.00113 -0.00759 1.54133 D1 -1.05162 -0.00074 0.00000 -0.06508 -0.06426 -1.11588 D2 0.63669 0.01516 0.00000 -0.58449 -0.58450 0.05219 D3 -3.00704 -0.00225 0.00000 -0.06944 -0.06948 -3.07652 D4 2.91241 -0.00738 0.00000 -0.00926 -0.00896 2.90345 D5 -1.68247 0.00852 0.00000 -0.52867 -0.52920 -2.21167 D6 0.95699 -0.00889 0.00000 -0.01362 -0.01417 0.94281 D7 2.90046 -0.00120 0.00000 -0.11033 -0.10907 2.79139 D8 -0.04575 -0.00086 0.00000 -0.05077 -0.05002 -0.09577 D9 -0.11852 -0.00063 0.00000 -0.20778 -0.20775 -0.32627 D10 -3.06473 -0.00029 0.00000 -0.14822 -0.14869 3.06976 D11 0.13304 0.00264 0.00000 0.05585 0.05464 0.18767 D12 3.12986 0.00421 0.00000 0.10670 0.10495 -3.04837 D13 -3.13340 0.00200 0.00000 0.15504 0.15510 -2.97830 D14 -0.13657 0.00357 0.00000 0.20589 0.20542 0.06884 D15 -0.32391 -0.00228 0.00000 0.05783 0.05985 -0.26406 D16 2.72742 -0.00489 0.00000 0.04003 0.04178 2.76920 D17 3.02148 -0.00202 0.00000 0.11722 0.11793 3.13941 D18 -0.21038 -0.00464 0.00000 0.09942 0.09985 -0.11052 D19 -2.99774 -0.00165 0.00000 -0.12704 -0.12824 -3.12598 D20 0.28535 -0.00321 0.00000 -0.17603 -0.17694 0.10841 D21 0.16741 0.00063 0.00000 -0.07069 -0.07234 0.09507 D22 -2.83269 -0.00093 0.00000 -0.11968 -0.12104 -2.95373 D23 -0.55766 0.00516 0.00000 0.10224 0.10263 -0.45503 D24 2.60683 -0.00130 0.00000 0.15402 0.15419 2.76102 D25 2.60827 0.00749 0.00000 0.16004 0.15910 2.76736 D26 -0.51043 0.00103 0.00000 0.21182 0.21066 -0.29977 D27 0.66726 -0.00597 0.00000 -0.10781 -0.10735 0.55991 D28 -2.49222 -0.00178 0.00000 -0.14860 -0.14878 -2.64099 D29 -2.40816 -0.00172 0.00000 -0.08965 -0.08804 -2.49620 D30 0.71556 0.00247 0.00000 -0.13043 -0.12947 0.58608 D31 -1.01070 0.00590 0.00000 0.13594 0.13571 -0.87499 D32 0.95443 0.00852 0.00000 0.19717 0.19758 1.15202 D33 2.04730 0.00299 0.00000 0.11992 0.11951 2.16681 D34 -2.27074 0.00561 0.00000 0.18115 0.18138 -2.08937 D35 2.02401 -0.00865 0.00000 0.04125 0.04502 2.06903 D36 -0.90592 0.02058 0.00000 0.01548 0.01050 -0.89542 D37 -2.47879 0.01362 0.00000 0.06591 0.06534 -2.41344 D38 -1.09691 -0.01390 0.00000 0.08855 0.09350 -1.00341 D39 2.25634 0.01533 0.00000 0.06278 0.05898 2.31532 D40 0.68348 0.00837 0.00000 0.11321 0.11383 0.79730 Item Value Threshold Converged? Maximum Force 0.053419 0.000450 NO RMS Force 0.012655 0.000300 NO Maximum Displacement 0.451740 0.001800 NO RMS Displacement 0.106008 0.001200 NO Predicted change in Energy=-8.332021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.538158 0.206543 0.512783 2 8 0 1.278755 0.495904 1.903067 3 8 0 2.937725 0.154325 0.156464 4 6 0 -3.056580 -0.614377 -0.095238 5 6 0 -1.884893 -1.352216 -0.437318 6 6 0 -1.711734 1.320573 0.564203 7 6 0 -2.961174 0.637147 0.491725 8 1 0 -4.030533 -1.063742 -0.283766 9 1 0 -1.954276 -2.426686 -0.582611 10 1 0 -1.630821 2.295750 1.036606 11 1 0 -3.857599 1.155779 0.828607 12 6 0 -0.680222 -0.714597 -0.264121 13 6 0 -0.658808 0.717988 -0.078502 14 6 0 0.710017 -1.243074 -0.104413 15 6 0 0.675118 1.289709 -0.610643 16 1 0 0.726107 -2.030452 0.684621 17 1 0 1.142732 -1.761000 -0.967156 18 1 0 0.073489 2.056701 -1.129513 19 1 0 0.945938 0.864754 -1.623771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443575 0.000000 3 O 1.445156 2.432998 0.000000 4 C 4.706933 4.901130 6.048632 0.000000 5 C 3.879394 4.347599 5.087227 1.426280 0.000000 6 C 3.435914 3.378706 4.810806 2.446938 2.859515 7 C 4.519939 4.470887 5.928113 1.385619 2.445213 8 H 5.767013 5.950065 7.087603 1.089063 2.170385 9 H 4.508978 5.017233 5.580280 2.176482 1.086467 10 H 3.831658 3.529282 5.121715 3.432593 3.942671 11 H 5.487713 5.288859 6.901530 2.151412 3.432809 12 C 2.524538 3.162216 3.744524 2.384458 1.373967 13 C 2.331920 2.780303 3.648009 2.743134 2.432648 14 C 1.779927 2.716153 2.642624 3.818716 2.618452 15 C 1.783304 2.704301 2.645174 4.220989 3.682860 16 H 2.386022 2.858759 3.153324 4.113656 2.921656 17 H 2.493553 3.653806 2.855344 4.439505 3.100700 18 H 2.874974 3.617360 3.671052 4.242842 3.991880 19 H 2.312754 3.561658 2.764265 4.532592 3.786322 6 7 8 9 10 6 C 0.000000 7 C 1.425981 0.000000 8 H 3.432323 2.153588 0.000000 9 H 3.926317 3.399282 2.501554 0.000000 10 H 1.086592 2.194925 4.334534 5.002788 0.000000 11 H 2.168365 1.089058 2.488685 4.295141 2.510247 12 C 2.427356 2.757037 3.368512 2.157753 3.414340 13 C 1.372892 2.373306 3.819061 3.438218 2.162778 14 C 3.589458 4.167523 4.747330 2.954330 4.393713 15 C 2.660503 3.855342 5.271502 4.552592 3.007141 16 H 4.145713 4.555144 4.949539 2.991210 4.939132 17 H 4.470920 4.972070 5.264586 3.190998 5.307059 18 H 2.568575 3.721924 5.224505 4.950928 2.766566 19 H 3.472495 4.448893 5.502725 4.508751 3.970522 11 12 13 14 15 11 H 0.000000 12 C 3.845528 0.000000 13 C 3.353621 1.444719 0.000000 14 C 5.242913 1.495847 2.391676 0.000000 15 C 4.757615 2.444232 1.545767 2.583114 0.000000 16 H 5.584189 2.146939 3.170846 1.114808 3.564236 17 H 6.060996 2.216389 3.190710 1.095361 3.106862 18 H 4.483230 2.999513 1.852845 3.513476 1.104291 19 H 5.401188 2.643369 2.232623 2.609032 1.131530 16 17 18 19 16 H 0.000000 17 H 1.724687 0.000000 18 H 4.519050 3.967931 0.000000 19 H 3.709342 2.713753 1.557625 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 16 0 1.648563 -0.059578 -0.136670 2 8 0 1.530841 -0.817248 -1.359776 3 8 0 3.005313 0.235186 0.264354 4 6 0 -3.025485 0.495589 -0.119846 5 6 0 -1.938829 1.408466 0.021962 6 6 0 -1.504677 -1.417788 -0.003075 7 6 0 -2.797666 -0.865747 -0.241516 8 1 0 -4.039448 0.891573 -0.153507 9 1 0 -2.090697 2.459053 -0.209586 10 1 0 -1.319316 -2.482937 -0.111613 11 1 0 -3.625481 -1.546113 -0.436123 12 6 0 -0.684555 0.861849 0.147627 13 6 0 -0.553447 -0.542660 0.459683 14 6 0 0.676788 1.431152 -0.097723 15 6 0 0.763504 -0.781042 1.233123 16 1 0 0.710117 1.909221 -1.104270 17 1 0 0.997848 2.243633 0.563041 18 1 0 0.170347 -1.383071 1.943888 19 1 0 0.916598 -0.020520 2.056851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4630897 0.7570128 0.6767718 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 346.0667872526 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 -0.030407 -0.002684 0.002948 Ang= -3.51 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) = 0.944740927105E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.050066590 0.042227548 -0.000838787 2 8 -0.008713925 -0.007209623 0.000025098 3 8 -0.000348973 -0.006636661 -0.005066751 4 6 0.000380394 0.000723537 -0.002738931 5 6 -0.000457269 -0.002835526 0.022216169 6 6 -0.009098217 0.002292717 -0.013123630 7 6 0.000580818 0.000964428 -0.002703637 8 1 -0.000018410 -0.000793304 0.001846627 9 1 -0.000155914 0.000898287 -0.006609849 10 1 -0.000720385 0.001781148 -0.002542571 11 1 0.000388423 -0.001058372 0.002784434 12 6 -0.002559028 -0.000000715 -0.009870991 13 6 -0.000263874 -0.016853605 -0.003862345 14 6 -0.011386108 -0.009880291 0.014374812 15 6 -0.055719663 -0.048234844 -0.001413598 16 1 -0.001352250 -0.003678586 -0.002288317 17 1 0.001837178 0.003677232 -0.003513260 18 1 0.037294559 0.041507211 0.011963352 19 1 0.000246054 0.003109419 0.001362175 ------------------------------------------------------------------- Cartesian Forces: Max 0.055719663 RMS 0.016180622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043012509 RMS 0.009157051 Search for a saddle point. Step number 82 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03479 0.01040 0.01127 0.01679 0.02337 Eigenvalues --- 0.02753 0.02991 0.03275 0.03636 0.04366 Eigenvalues --- 0.04818 0.06043 0.06674 0.07705 0.08104 Eigenvalues --- 0.09169 0.09902 0.10676 0.10915 0.10980 Eigenvalues --- 0.13078 0.14318 0.15274 0.15572 0.16312 Eigenvalues --- 0.16700 0.19569 0.22935 0.23297 0.24767 Eigenvalues --- 0.25316 0.25768 0.26275 0.26452 0.26796 Eigenvalues --- 0.27666 0.28141 0.29596 0.34595 0.37673 Eigenvalues --- 0.39907 0.46816 0.48154 0.51493 0.52151 Eigenvalues --- 0.52815 0.54357 0.68201 0.71763 1.14782 Eigenvalues --- 6.64310 Eigenvectors required to have negative eigenvalues: D36 A26 D5 D39 D2 1 -0.39868 0.39004 -0.33260 -0.30881 -0.29251 A30 D9 D18 D1 D26 1 -0.25228 -0.19121 0.17796 0.14616 0.14382 RFO step: Lambda0=6.221507365D-03 Lambda=-1.46730045D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05157623 RMS(Int)= 0.03537934 Iteration 2 RMS(Cart)= 0.03479676 RMS(Int)= 0.01040067 Iteration 3 RMS(Cart)= 0.01233383 RMS(Int)= 0.00301140 Iteration 4 RMS(Cart)= 0.00069193 RMS(Int)= 0.00286933 Iteration 5 RMS(Cart)= 0.00001030 RMS(Int)= 0.00286931 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00286931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72796 0.00014 0.00000 -0.00796 -0.00796 2.72000 R2 2.73095 0.00115 0.00000 -0.00312 -0.00312 2.72783 R3 3.36996 -0.00110 0.00000 0.01127 0.01127 3.38122 R4 2.69528 -0.00374 0.00000 -0.01237 -0.01198 2.68330 R5 2.61844 -0.00397 0.00000 0.00183 0.00222 2.62066 R6 2.05803 0.00002 0.00000 -0.00041 -0.00041 2.05762 R7 2.05313 0.00001 0.00000 0.00225 0.00225 2.05537 R8 2.59642 0.00029 0.00000 0.00664 0.00648 2.60290 R9 2.69471 -0.00174 0.00000 -0.01304 -0.01283 2.68188 R10 2.05336 0.00044 0.00000 0.00195 0.00195 2.05532 R11 2.59439 0.00445 0.00000 0.01023 0.01008 2.60447 R12 2.05802 0.00004 0.00000 0.00055 0.00055 2.05857 R13 2.73012 0.01416 0.00000 -0.01512 -0.01578 2.71435 R14 2.82674 -0.00573 0.00000 -0.00798 -0.00798 2.81876 R15 2.92108 0.02678 0.00000 0.04083 0.04083 2.96190 R16 2.10668 0.00096 0.00000 -0.01079 -0.01079 2.09589 R17 2.06993 0.00175 0.00000 0.00483 0.00483 2.07476 R18 2.08681 0.00289 0.00000 0.01480 0.01480 2.10160 R19 2.13828 -0.00233 0.00000 -0.01290 -0.01290 2.12538 A1 2.00284 0.00537 0.00000 0.10526 0.09875 2.10159 A2 1.98013 0.00359 0.00000 0.04339 0.03863 2.01876 A3 1.91273 0.00420 0.00000 0.01954 0.01463 1.92736 A4 2.10864 -0.00151 0.00000 -0.00544 -0.00621 2.10244 A5 2.07111 0.00078 0.00000 0.00675 0.00661 2.07771 A6 2.10319 0.00070 0.00000 -0.00029 -0.00044 2.10275 A7 2.08428 -0.00166 0.00000 0.00136 0.00226 2.08654 A8 2.03753 0.00361 0.00000 0.01374 0.01254 2.05007 A9 2.13152 -0.00148 0.00000 -0.01619 -0.01575 2.11577 A10 2.11469 -0.00388 0.00000 -0.00456 -0.00392 2.11076 A11 2.02399 0.00766 0.00000 0.02173 0.02065 2.04464 A12 2.14162 -0.00384 0.00000 -0.01754 -0.01703 2.12460 A13 2.11151 0.00101 0.00000 0.00126 0.00054 2.11204 A14 2.09959 -0.00032 0.00000 -0.00433 -0.00406 2.09554 A15 2.06833 -0.00061 0.00000 0.00478 0.00506 2.07338 A16 2.08216 0.00171 0.00000 0.02075 0.01782 2.09998 A17 2.29747 -0.01828 0.00000 -0.02747 -0.02630 2.27116 A18 1.89952 0.01624 0.00000 0.00257 0.00323 1.90275 A19 2.07603 -0.01211 0.00000 0.01120 0.00790 2.08393 A20 2.29249 -0.03072 0.00000 -0.04480 -0.04429 2.24820 A21 1.91274 0.04301 0.00000 0.03782 0.03830 1.95104 A22 1.91613 -0.00071 0.00000 0.02096 0.02089 1.93702 A23 2.03769 -0.00134 0.00000 -0.01363 -0.01369 2.02400 A24 1.79036 0.00082 0.00000 0.03454 0.03442 1.82479 A25 1.54690 0.02714 0.00000 0.02556 0.03987 1.58677 A26 2.94912 -0.00210 0.00000 0.13956 0.13954 3.08866 A27 1.79272 -0.00647 0.00000 -0.02477 -0.02607 1.76665 A28 1.51927 -0.02455 0.00000 -0.01121 0.00423 1.52351 A29 1.95613 -0.00590 0.00000 0.05609 0.05499 2.01112 A30 1.54133 0.00862 0.00000 -0.11518 -0.11431 1.42702 D1 -1.11588 0.00242 0.00000 0.09340 0.09564 -1.02024 D2 0.05219 0.01938 0.00000 -0.13609 -0.13525 -0.08306 D3 -3.07652 0.00256 0.00000 0.03145 0.03237 -3.04415 D4 2.90345 -0.01148 0.00000 -0.10287 -0.10329 2.80015 D5 -2.21167 0.00547 0.00000 -0.33236 -0.33419 -2.54585 D6 0.94281 -0.01134 0.00000 -0.16482 -0.16657 0.77625 D7 2.79139 0.00117 0.00000 -0.05461 -0.05362 2.73776 D8 -0.09577 -0.00060 0.00000 -0.04764 -0.04732 -0.14308 D9 -0.32627 0.00280 0.00000 -0.10354 -0.10316 -0.42943 D10 3.06976 0.00103 0.00000 -0.09656 -0.09685 2.97291 D11 0.18767 0.00124 0.00000 0.00940 0.00888 0.19656 D12 -3.04837 0.00229 0.00000 0.03114 0.03088 -3.01749 D13 -2.97830 -0.00043 0.00000 0.05932 0.05923 -2.91907 D14 0.06884 0.00062 0.00000 0.08105 0.08123 0.15007 D15 -0.26406 -0.00061 0.00000 0.11531 0.11682 -0.14724 D16 2.76920 -0.00394 0.00000 0.06041 0.06194 2.83114 D17 3.13941 -0.00244 0.00000 0.11957 0.12031 -3.02347 D18 -0.11052 -0.00577 0.00000 0.06467 0.06543 -0.04509 D19 -3.12598 -0.00076 0.00000 -0.05024 -0.04949 3.10771 D20 0.10841 -0.00181 0.00000 -0.07112 -0.07073 0.03768 D21 0.09507 0.00035 0.00000 -0.04451 -0.04460 0.05047 D22 -2.95373 -0.00070 0.00000 -0.06539 -0.06584 -3.01957 D23 -0.45503 0.00286 0.00000 0.11531 0.11614 -0.33890 D24 2.76102 -0.00245 0.00000 0.03244 0.03454 2.79556 D25 2.76736 0.00398 0.00000 0.12045 0.12040 2.88776 D26 -0.29977 -0.00133 0.00000 0.03758 0.03880 -0.26097 D27 0.55991 -0.00368 0.00000 -0.16087 -0.16132 0.39859 D28 -2.64099 -0.00197 0.00000 -0.09804 -0.09601 -2.73701 D29 -2.49620 0.00081 0.00000 -0.11544 -0.11501 -2.61120 D30 0.58608 0.00252 0.00000 -0.05262 -0.04970 0.53638 D31 -0.87499 0.00644 0.00000 0.12199 0.12177 -0.75322 D32 1.15202 0.00611 0.00000 0.17332 0.17319 1.32521 D33 2.16681 0.00292 0.00000 0.07252 0.07265 2.23946 D34 -2.08937 0.00258 0.00000 0.12386 0.12407 -1.96529 D35 2.06903 0.00624 0.00000 0.13322 0.12688 2.19591 D36 -0.89542 0.00969 0.00000 -0.01238 -0.00757 -0.90299 D37 -2.41344 0.00998 0.00000 0.12088 0.12152 -2.29192 D38 -1.00341 0.00283 0.00000 0.05677 0.05103 -0.95239 D39 2.31532 0.00629 0.00000 -0.08882 -0.08342 2.23191 D40 0.79730 0.00657 0.00000 0.04444 0.04567 0.84297 Item Value Threshold Converged? Maximum Force 0.043013 0.000450 NO RMS Force 0.009157 0.000300 NO Maximum Displacement 0.414293 0.001800 NO RMS Displacement 0.098725 0.001200 NO Predicted change in Energy=-5.904396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.613040 0.213067 0.517300 2 8 0 1.308558 0.276670 1.922649 3 8 0 2.982110 0.117497 0.069835 4 6 0 -3.076295 -0.634756 -0.065877 5 6 0 -1.895905 -1.373965 -0.342420 6 6 0 -1.759774 1.343085 0.499973 7 6 0 -2.996606 0.648699 0.453340 8 1 0 -4.043999 -1.080811 -0.289853 9 1 0 -1.939700 -2.460076 -0.380404 10 1 0 -1.704035 2.361184 0.878519 11 1 0 -3.901082 1.165938 0.771257 12 6 0 -0.692848 -0.710976 -0.240847 13 6 0 -0.663174 0.711864 -0.046412 14 6 0 0.693021 -1.247902 -0.114284 15 6 0 0.691660 1.336523 -0.526912 16 1 0 0.728276 -2.090444 0.606118 17 1 0 1.137842 -1.651837 -1.033192 18 1 0 0.088043 2.051007 -1.128554 19 1 0 1.032266 1.014263 -1.549210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439361 0.000000 3 O 1.443507 2.501805 0.000000 4 C 4.800913 4.900191 6.106438 0.000000 5 C 3.945945 4.257196 5.117562 1.419939 0.000000 6 C 3.557121 3.546253 4.916558 2.442390 2.847897 7 C 4.630626 4.564177 6.014507 1.386792 2.436379 8 H 5.858985 5.948763 7.136633 1.088843 2.168643 9 H 4.535805 4.831667 5.574120 2.173147 1.087657 10 H 3.968358 3.809347 5.258142 3.427921 3.934316 11 H 5.601606 5.408960 6.997825 2.150248 3.422297 12 C 2.597260 3.108341 3.779975 2.391076 1.377395 13 C 2.397440 2.820341 3.695251 2.763497 2.440886 14 C 1.838413 2.617689 2.671730 3.819167 2.602014 15 C 1.789266 2.739380 2.662386 4.277380 3.751836 16 H 2.469182 2.770056 3.200371 4.128604 2.880867 17 H 2.471377 3.533451 2.783620 4.441746 3.123779 18 H 2.900427 3.734671 3.681063 4.284349 4.035404 19 H 2.291217 3.560082 2.688380 4.669027 3.966630 6 7 8 9 10 6 C 0.000000 7 C 1.419190 0.000000 8 H 3.422978 2.154198 0.000000 9 H 3.907872 3.387722 2.517667 0.000000 10 H 1.087626 2.187264 4.322945 4.988484 0.000000 11 H 2.165681 1.089351 2.488827 4.280341 2.503425 12 C 2.430290 2.763677 3.371853 2.152549 3.422520 13 C 1.378226 2.387184 3.834439 3.435443 2.158506 14 C 3.620321 4.187199 4.743217 2.910568 4.444889 15 C 2.657830 3.877795 5.322233 4.621654 2.960493 16 H 4.241554 4.626120 4.959509 2.868440 5.080092 17 H 4.440307 4.959425 5.265937 3.248176 5.275911 18 H 2.562749 3.739507 5.252187 5.002134 2.708522 19 H 3.478902 4.513939 5.634161 4.719080 3.898128 11 12 13 14 15 11 H 0.000000 12 C 3.852262 0.000000 13 C 3.370284 1.436370 0.000000 14 C 5.264655 1.491624 2.384230 0.000000 15 C 4.775732 2.488162 1.567372 2.617158 0.000000 16 H 5.662354 2.154037 3.196069 1.109098 3.609599 17 H 6.048690 2.205551 3.131210 1.097917 3.063609 18 H 4.506189 3.004391 1.878474 3.503933 1.112121 19 H 5.453942 2.768444 2.285686 2.700275 1.124703 16 17 18 19 16 H 0.000000 17 H 1.745696 0.000000 18 H 4.535483 3.849965 0.000000 19 H 3.791708 2.717629 1.464018 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 16 0 1.711357 -0.091315 -0.143174 2 8 0 1.519765 -0.512379 -1.506170 3 8 0 3.035131 0.203060 0.351474 4 6 0 -3.046383 0.547824 -0.078536 5 6 0 -1.930437 1.411174 0.081209 6 6 0 -1.590107 -1.412828 -0.059173 7 6 0 -2.860954 -0.814317 -0.261241 8 1 0 -4.050144 0.967135 -0.031402 9 1 0 -2.032880 2.468793 -0.151054 10 1 0 -1.453026 -2.485830 -0.172330 11 1 0 -3.710411 -1.453789 -0.498271 12 6 0 -0.690601 0.827503 0.220324 13 6 0 -0.572828 -0.594768 0.382902 14 6 0 0.671418 1.412021 0.052448 15 6 0 0.771300 -0.990675 1.085207 16 1 0 0.718668 2.056562 -0.848903 17 1 0 1.022714 2.055014 0.870111 18 1 0 0.160694 -1.578896 1.804908 19 1 0 1.015067 -0.409003 2.016439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4673680 0.7332913 0.6621860 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 344.6329352204 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998412 -0.056162 -0.001183 0.004125 Ang= -6.46 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) = 0.727239171073E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005211380 0.006945037 -0.004286517 2 8 0.004383717 0.006660574 0.000552471 3 8 -0.002351627 0.001930361 0.000340889 4 6 0.000393903 0.000776309 -0.004549574 5 6 0.000674612 -0.001440686 0.019596996 6 6 -0.002491617 0.002265671 -0.011157820 7 6 -0.000627339 0.002177819 -0.002601665 8 1 -0.000247168 -0.001928218 0.004452407 9 1 -0.000761652 0.000563726 -0.009102056 10 1 -0.000567192 0.000362597 -0.000560141 11 1 0.000377218 -0.000286687 0.001449539 12 6 0.007378021 0.001855914 0.000207131 13 6 0.006930884 -0.005874173 -0.012763770 14 6 0.004515288 0.004113892 0.001890203 15 6 -0.051425730 -0.056853435 0.004468738 16 1 0.000306673 0.000972498 -0.001063350 17 1 -0.001452663 -0.000366737 -0.001447531 18 1 0.031553447 0.042537675 0.017705213 19 1 -0.001800157 -0.004412135 -0.003131163 ------------------------------------------------------------------- Cartesian Forces: Max 0.056853435 RMS 0.013398063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018542103 RMS 0.005498570 Search for a saddle point. Step number 83 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02862 -0.00523 0.01422 0.01674 0.02328 Eigenvalues --- 0.02764 0.02986 0.03286 0.03595 0.04576 Eigenvalues --- 0.05018 0.06066 0.07233 0.07725 0.08506 Eigenvalues --- 0.09164 0.09830 0.10684 0.10920 0.10993 Eigenvalues --- 0.13095 0.14243 0.15294 0.15627 0.16282 Eigenvalues --- 0.16664 0.19317 0.22813 0.23245 0.24610 Eigenvalues --- 0.25312 0.25758 0.26276 0.26455 0.26793 Eigenvalues --- 0.27703 0.28137 0.29600 0.34527 0.37660 Eigenvalues --- 0.39986 0.47009 0.48293 0.51598 0.52221 Eigenvalues --- 0.52944 0.54439 0.68162 0.71175 1.14127 Eigenvalues --- 6.61133 Eigenvectors required to have negative eigenvalues: A26 D36 D2 D5 D39 1 0.39180 -0.38761 -0.34205 -0.30867 -0.25090 A30 D30 D26 D37 D18 1 -0.24131 -0.16923 0.16802 -0.15404 0.15006 RFO step: Lambda0=5.349247938D-03 Lambda=-1.78451882D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03583696 RMS(Int)= 0.08998068 Iteration 2 RMS(Cart)= 0.02334525 RMS(Int)= 0.07050669 Iteration 3 RMS(Cart)= 0.01743066 RMS(Int)= 0.05286909 Iteration 4 RMS(Cart)= 0.01396877 RMS(Int)= 0.03421684 Iteration 5 RMS(Cart)= 0.01137096 RMS(Int)= 0.01293221 Iteration 6 RMS(Cart)= 0.00857016 RMS(Int)= 0.00287198 Iteration 7 RMS(Cart)= 0.00271504 RMS(Int)= 0.00210747 Iteration 8 RMS(Cart)= 0.00000958 RMS(Int)= 0.00210746 Iteration 9 RMS(Cart)= 0.00000013 RMS(Int)= 0.00210746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72000 -0.00009 0.00000 -0.00028 -0.00028 2.71972 R2 2.72783 -0.00246 0.00000 0.00012 0.00012 2.72795 R3 3.38122 -0.00801 0.00000 -0.02160 -0.02160 3.35963 R4 2.68330 0.00141 0.00000 -0.01851 -0.01754 2.66576 R5 2.62066 0.00179 0.00000 0.01159 0.01232 2.63297 R6 2.05762 0.00009 0.00000 0.00069 0.00069 2.05831 R7 2.05537 -0.00021 0.00000 -0.00099 -0.00099 2.05439 R8 2.60290 -0.00004 0.00000 0.01602 0.01616 2.61906 R9 2.68188 -0.00033 0.00000 -0.02423 -0.02435 2.65753 R10 2.05532 0.00012 0.00000 0.00627 0.00627 2.06159 R11 2.60447 -0.00174 0.00000 0.01163 0.01076 2.61523 R12 2.05857 -0.00003 0.00000 0.00079 0.00079 2.05937 R13 2.71435 -0.00879 0.00000 -0.02773 -0.02856 2.68578 R14 2.81876 0.00138 0.00000 -0.00403 -0.00403 2.81473 R15 2.96190 -0.01854 0.00000 -0.02091 -0.02091 2.94099 R16 2.09589 -0.00142 0.00000 -0.00695 -0.00695 2.08895 R17 2.07476 0.00076 0.00000 0.00881 0.00881 2.08357 R18 2.10160 0.00062 0.00000 0.01480 0.01480 2.11641 R19 2.12538 0.00357 0.00000 0.04041 0.04041 2.16579 A1 2.10159 0.00083 0.00000 0.00517 0.00158 2.10317 A2 2.01876 -0.00411 0.00000 -0.05620 -0.05852 1.96024 A3 1.92736 -0.00335 0.00000 -0.02782 -0.03020 1.89716 A4 2.10244 0.00050 0.00000 -0.00699 -0.00651 2.09592 A5 2.07771 -0.00025 0.00000 0.00741 0.00682 2.08454 A6 2.10275 -0.00024 0.00000 -0.00128 -0.00188 2.10087 A7 2.08654 0.00128 0.00000 0.01631 0.01492 2.10146 A8 2.05007 -0.00095 0.00000 0.01248 0.01057 2.06064 A9 2.11577 0.00080 0.00000 -0.00354 -0.00538 2.11039 A10 2.11076 0.00088 0.00000 -0.02112 -0.01995 2.09081 A11 2.04464 -0.00212 0.00000 0.04094 0.03853 2.08316 A12 2.12460 0.00145 0.00000 -0.01878 -0.01759 2.10700 A13 2.11204 -0.00120 0.00000 -0.00825 -0.01007 2.10197 A14 2.09554 0.00093 0.00000 0.00337 0.00265 2.09819 A15 2.07338 0.00039 0.00000 0.01028 0.00954 2.08292 A16 2.09998 -0.00058 0.00000 0.02011 0.01807 2.11805 A17 2.27116 0.00690 0.00000 -0.06414 -0.06302 2.20815 A18 1.90275 -0.00641 0.00000 0.04508 0.04595 1.94870 A19 2.08393 0.00574 0.00000 -0.00729 -0.01082 2.07311 A20 2.24820 0.00874 0.00000 -0.04001 -0.03825 2.20995 A21 1.95104 -0.01446 0.00000 0.04733 0.04909 2.00013 A22 1.93702 0.00109 0.00000 0.02849 0.02863 1.96566 A23 2.02400 -0.00358 0.00000 -0.03407 -0.03393 1.99006 A24 1.82479 0.00052 0.00000 0.01332 0.01356 1.83835 A25 1.58677 -0.01451 0.00000 0.02703 0.03558 1.62235 A26 3.08866 -0.00300 0.00000 0.04542 0.04483 3.13349 A27 1.76665 -0.00086 0.00000 -0.01018 -0.00778 1.75888 A28 1.52351 0.01330 0.00000 -0.01976 -0.01146 1.51204 A29 2.01112 -0.00827 0.00000 -0.05601 -0.05696 1.95416 A30 1.42702 0.00382 0.00000 -0.03933 -0.03806 1.38896 D1 -1.02024 -0.01504 0.00000 -0.14727 -0.14582 -1.16606 D2 -0.08306 -0.00147 0.00000 -0.60634 -0.60556 -0.68862 D3 -3.04415 -0.00314 0.00000 -0.09482 -0.09452 -3.13867 D4 2.80015 -0.00739 0.00000 -0.05472 -0.05496 2.74519 D5 -2.54585 0.00618 0.00000 -0.51379 -0.51470 -3.06055 D6 0.77625 0.00451 0.00000 -0.00227 -0.00366 0.77259 D7 2.73776 0.00508 0.00000 0.10322 0.10497 2.84273 D8 -0.14308 0.00025 0.00000 -0.00086 -0.00054 -0.14363 D9 -0.42943 0.00554 0.00000 0.06463 0.06541 -0.36402 D10 2.97291 0.00071 0.00000 -0.03946 -0.04010 2.93281 D11 0.19656 -0.00184 0.00000 0.00214 0.00158 0.19814 D12 -3.01749 0.00030 0.00000 0.09040 0.08951 -2.92798 D13 -2.91907 -0.00230 0.00000 0.04117 0.04139 -2.87767 D14 0.15007 -0.00016 0.00000 0.12943 0.12931 0.27938 D15 -0.14724 0.00294 0.00000 0.07275 0.07436 -0.07288 D16 2.83114 0.00148 0.00000 0.08667 0.08772 2.91886 D17 -3.02347 -0.00204 0.00000 -0.03636 -0.03494 -3.05841 D18 -0.04509 -0.00351 0.00000 -0.02244 -0.02158 -0.06666 D19 3.10771 0.00222 0.00000 -0.06781 -0.06799 3.03973 D20 0.03768 0.00009 0.00000 -0.15471 -0.15487 -0.11720 D21 0.05047 -0.00047 0.00000 -0.08058 -0.08144 -0.03097 D22 -3.01957 -0.00260 0.00000 -0.16748 -0.16833 3.09529 D23 -0.33890 0.00219 0.00000 0.15694 0.15739 -0.18150 D24 2.79556 0.00687 0.00000 0.16364 0.16433 2.95989 D25 2.88776 -0.00049 0.00000 0.14415 0.14390 3.03166 D26 -0.26097 0.00419 0.00000 0.15085 0.15084 -0.11013 D27 0.39859 -0.00354 0.00000 -0.16269 -0.16133 0.23726 D28 -2.73701 -0.00754 0.00000 -0.16801 -0.16715 -2.90415 D29 -2.61120 -0.00343 0.00000 -0.16467 -0.16368 -2.77488 D30 0.53638 -0.00742 0.00000 -0.16999 -0.16949 0.36689 D31 -0.75322 0.00083 0.00000 0.12668 0.12717 -0.62605 D32 1.32521 -0.00019 0.00000 0.14204 0.14234 1.46755 D33 2.23946 -0.00022 0.00000 0.13880 0.13849 2.37795 D34 -1.96529 -0.00124 0.00000 0.15415 0.15366 -1.81164 D35 2.19591 0.00783 0.00000 0.13944 0.13354 2.32945 D36 -0.90299 0.01065 0.00000 0.08845 0.09457 -0.80841 D37 -2.29192 -0.00121 0.00000 0.13433 0.13355 -2.15837 D38 -0.95239 0.01228 0.00000 0.14558 0.14005 -0.81234 D39 2.23191 0.01509 0.00000 0.09459 0.10108 2.33299 D40 0.84297 0.00323 0.00000 0.14047 0.14006 0.98303 Item Value Threshold Converged? Maximum Force 0.018542 0.000450 NO RMS Force 0.005499 0.000300 NO Maximum Displacement 0.559716 0.001800 NO RMS Displacement 0.112182 0.001200 NO Predicted change in Energy=-1.539516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.624793 0.155656 0.550460 2 8 0 1.357874 0.254038 1.961280 3 8 0 2.982831 0.108824 0.063183 4 6 0 -3.078918 -0.665666 -0.000991 5 6 0 -1.891915 -1.392169 -0.231586 6 6 0 -1.797260 1.367649 0.355464 7 6 0 -3.015336 0.666395 0.402595 8 1 0 -4.041250 -1.135512 -0.199832 9 1 0 -1.910793 -2.478371 -0.272462 10 1 0 -1.776857 2.434551 0.582330 11 1 0 -3.907974 1.170789 0.771900 12 6 0 -0.690740 -0.700974 -0.215120 13 6 0 -0.652276 0.711394 -0.061161 14 6 0 0.673847 -1.296231 -0.168757 15 6 0 0.721977 1.362055 -0.393062 16 1 0 0.717556 -2.211968 0.448879 17 1 0 1.068804 -1.590784 -1.155129 18 1 0 0.146026 2.120757 -0.982087 19 1 0 1.071011 1.108601 -1.454878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439215 0.000000 3 O 1.443571 2.502867 0.000000 4 C 4.806616 4.937761 6.111362 0.000000 5 C 3.921045 4.252034 5.109111 1.410658 0.000000 6 C 3.635573 3.711286 4.951700 2.429830 2.823151 7 C 4.670494 4.660956 6.033581 1.393310 2.429393 8 H 5.859530 5.979281 7.138295 1.089209 2.164838 9 H 4.485050 4.810390 5.545610 2.173502 1.087135 10 H 4.094582 4.059887 5.322889 3.412765 3.914011 11 H 5.629480 5.475785 7.008084 2.158069 3.411778 12 C 2.584883 3.137768 3.772048 2.398018 1.385944 13 C 2.422389 2.887932 3.686808 2.790789 2.447596 14 C 1.878709 2.721817 2.712818 3.809068 2.568324 15 C 1.777838 2.678618 2.624921 4.325757 3.800559 16 H 2.537527 2.962862 3.265931 4.123912 2.818589 17 H 2.503639 3.633034 2.834863 4.403575 3.107770 18 H 2.897769 3.690071 3.631518 4.373438 4.130024 19 H 2.288265 3.533087 2.638014 4.741700 4.065615 6 7 8 9 10 6 C 0.000000 7 C 1.406303 0.000000 8 H 3.407295 2.159233 0.000000 9 H 3.898596 3.400776 2.519403 0.000000 10 H 1.090947 2.166220 4.299372 4.988528 0.000000 11 H 2.160391 1.089771 2.506202 4.289032 2.484892 12 C 2.414364 2.766771 3.378605 2.156608 3.412784 13 C 1.383920 2.408558 3.862051 3.435567 2.155930 14 C 3.671162 4.217632 4.717938 2.844043 4.526457 15 C 2.628093 3.883880 5.381776 4.657778 2.888912 16 H 4.375692 4.713980 4.921973 2.738526 5.275419 17 H 4.387315 4.919508 5.218478 3.231859 5.226841 18 H 2.476403 3.745227 5.361762 5.087834 2.498669 19 H 3.401679 4.510431 5.722447 4.812030 3.744157 11 12 13 14 15 11 H 0.000000 12 C 3.850753 0.000000 13 C 3.391844 1.421256 0.000000 14 C 5.288110 1.489489 2.408472 0.000000 15 C 4.778092 2.506695 1.556306 2.668166 0.000000 16 H 5.739592 2.169630 3.268429 1.105423 3.671856 17 H 6.008997 2.184347 3.075533 1.102579 3.069249 18 H 4.518166 3.041477 1.863248 3.551887 1.119954 19 H 5.454604 2.813420 2.251652 2.755914 1.146087 16 17 18 19 16 H 0.000000 17 H 1.755587 0.000000 18 H 4.598566 3.828445 0.000000 19 H 3.843878 2.715977 1.450375 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 16 0 1.718780 -0.052604 -0.167991 2 8 0 1.571636 -0.420626 -1.551554 3 8 0 3.029448 0.161608 0.397839 4 6 0 -3.046152 0.576851 -0.115391 5 6 0 -1.915408 1.401683 0.060745 6 6 0 -1.650173 -1.408396 0.003408 7 6 0 -2.890580 -0.800212 -0.259635 8 1 0 -4.041476 1.017504 -0.076235 9 1 0 -1.986104 2.474276 -0.101764 10 1 0 -1.563764 -2.495666 -0.019836 11 1 0 -3.726926 -1.414829 -0.591857 12 6 0 -0.687131 0.790852 0.258387 13 6 0 -0.573187 -0.621275 0.371887 14 6 0 0.648733 1.447089 0.200068 15 6 0 0.797407 -1.118984 0.915805 16 1 0 0.701298 2.236656 -0.571800 17 1 0 0.948957 1.938281 1.140427 18 1 0 0.210174 -1.790898 1.592551 19 1 0 1.047636 -0.657164 1.934444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4433074 0.7276187 0.6536014 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8230069293 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 -0.027928 0.000983 0.000872 Ang= -3.20 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) = 0.283198199782E-03 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004012287 0.012424162 -0.001010591 2 8 0.003010061 -0.004316739 -0.001680394 3 8 -0.002306404 -0.004281896 0.000499972 4 6 0.000545767 0.000460796 -0.005180081 5 6 -0.001074362 0.002266247 0.009848668 6 6 -0.001578145 0.007903061 -0.005206718 7 6 -0.001635542 -0.001825611 -0.000000775 8 1 -0.000251721 -0.001983806 0.006573029 9 1 -0.000926205 0.000308429 -0.006346533 10 1 0.000495277 -0.000542048 0.002057886 11 1 -0.000520848 0.000646782 -0.002908496 12 6 0.007762601 -0.007246134 0.003235048 13 6 0.002086790 -0.004403094 -0.007665458 14 6 0.011119634 0.019000615 0.007832624 15 6 -0.055440915 -0.062402956 -0.026730832 16 1 0.001511255 0.003780440 -0.000424301 17 1 0.000051732 0.000204962 0.002109773 18 1 0.034506526 0.040934184 0.022662297 19 1 -0.001367784 -0.000927395 0.002334883 ------------------------------------------------------------------- Cartesian Forces: Max 0.062402956 RMS 0.014749600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054598790 RMS 0.013186915 Search for a saddle point. Step number 84 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03386 0.00646 0.01359 0.01676 0.02336 Eigenvalues --- 0.02777 0.02987 0.03326 0.03545 0.04489 Eigenvalues --- 0.04949 0.06038 0.07192 0.07876 0.08536 Eigenvalues --- 0.09186 0.10047 0.10850 0.10943 0.11047 Eigenvalues --- 0.13122 0.14216 0.15302 0.15681 0.16232 Eigenvalues --- 0.16650 0.19343 0.22640 0.23279 0.24892 Eigenvalues --- 0.25317 0.25786 0.26280 0.26460 0.26796 Eigenvalues --- 0.27743 0.28140 0.29513 0.34662 0.37468 Eigenvalues --- 0.40038 0.47045 0.48296 0.51657 0.52261 Eigenvalues --- 0.53115 0.54503 0.67755 0.70069 1.10165 Eigenvalues --- 6.61757 Eigenvectors required to have negative eigenvalues: A26 D2 D36 D5 A30 1 0.48178 -0.30760 -0.30657 -0.29085 -0.24026 A25 A28 D30 D39 D26 1 0.21627 0.21006 -0.17948 -0.17442 0.16083 RFO step: Lambda0=8.149793033D-05 Lambda=-1.04713905D-02. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 4.42D+00 SP=-3.13D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.43D+00 SP=-3.21D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.43D+00 SP=-3.30D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00546704 RMS(Int)= 0.03050494 New curvilinear step failed, DQL= 4.43D+00 SP=-3.37D-01. ITry= 4 IFail=1 DXMaxC= 1.82D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00468603 RMS(Int)= 0.02616647 New curvilinear step failed, DQL= 4.44D+00 SP=-2.11D-03. ITry= 5 IFail=1 DXMaxC= 1.56D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00390503 RMS(Int)= 0.02182001 New curvilinear step failed, DQL= 4.44D+00 SP=-1.11D-02. ITry= 6 IFail=1 DXMaxC= 1.30D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00312402 RMS(Int)= 0.01746665 Iteration 2 RMS(Cart)= 0.00044806 RMS(Int)= 0.01718767 Iteration 3 RMS(Cart)= 0.00043311 RMS(Int)= 0.01691803 Iteration 4 RMS(Cart)= 0.00041892 RMS(Int)= 0.01665725 Iteration 5 RMS(Cart)= 0.00040546 RMS(Int)= 0.01640487 Iteration 6 RMS(Cart)= 0.00039265 RMS(Int)= 0.01616049 Iteration 7 RMS(Cart)= 0.00038047 RMS(Int)= 0.01592371 Iteration 8 RMS(Cart)= 0.00036887 RMS(Int)= 0.01569417 Iteration 9 RMS(Cart)= 0.00035782 RMS(Int)= 0.01547152 Iteration 10 RMS(Cart)= 0.00034727 RMS(Int)= 0.01525546 Iteration 11 RMS(Cart)= 0.00033720 RMS(Int)= 0.01504568 Iteration 12 RMS(Cart)= 0.00032758 RMS(Int)= 0.01484190 Iteration 13 RMS(Cart)= 0.00031838 RMS(Int)= 0.01464386 Iteration 14 RMS(Cart)= 0.00030957 RMS(Int)= 0.01445130 Iteration 15 RMS(Cart)= 0.00030114 RMS(Int)= 0.01426401 Iteration 16 RMS(Cart)= 0.00029306 RMS(Int)= 0.01408175 Iteration 17 RMS(Cart)= 0.00028531 RMS(Int)= 0.01390432 Iteration 18 RMS(Cart)= 0.00027788 RMS(Int)= 0.01373153 Iteration 19 RMS(Cart)= 0.00027074 RMS(Int)= 0.01356318 New curvilinear step failed, DQL= 4.44D+00 SP=-2.58D-02. ITry= 7 IFail=1 DXMaxC= 3.12D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00234302 RMS(Int)= 0.01310728 Iteration 2 RMS(Cart)= 0.00025394 RMS(Int)= 0.01294925 Iteration 3 RMS(Cart)= 0.00024747 RMS(Int)= 0.01279527 Iteration 4 RMS(Cart)= 0.00024124 RMS(Int)= 0.01264516 Iteration 5 RMS(Cart)= 0.00023527 RMS(Int)= 0.01249878 Iteration 6 RMS(Cart)= 0.00022952 RMS(Int)= 0.01235598 Iteration 7 RMS(Cart)= 0.00022399 RMS(Int)= 0.01221663 Iteration 8 RMS(Cart)= 0.00021868 RMS(Int)= 0.01208059 Iteration 9 RMS(Cart)= 0.00021355 RMS(Int)= 0.01194775 Iteration 10 RMS(Cart)= 0.00020862 RMS(Int)= 0.01181798 Iteration 11 RMS(Cart)= 0.00020386 RMS(Int)= 0.01169118 Iteration 12 RMS(Cart)= 0.00019927 RMS(Int)= 0.01156723 Iteration 13 RMS(Cart)= 0.00019485 RMS(Int)= 0.01144605 Iteration 14 RMS(Cart)= 0.00019057 RMS(Int)= 0.01132752 Iteration 15 RMS(Cart)= 0.00018644 RMS(Int)= 0.01121158 Iteration 16 RMS(Cart)= 0.00018245 RMS(Int)= 0.01109811 Iteration 17 RMS(Cart)= 0.00017860 RMS(Int)= 0.01098705 Iteration 18 RMS(Cart)= 0.00017487 RMS(Int)= 0.01087832 Iteration 19 RMS(Cart)= 0.00017126 RMS(Int)= 0.01077183 Iteration 20 RMS(Cart)= 0.00016776 RMS(Int)= 0.01066752 Iteration 21 RMS(Cart)= 0.00016438 RMS(Int)= 0.01056532 Iteration 22 RMS(Cart)= 0.00016110 RMS(Int)= 0.01046516 Iteration 23 RMS(Cart)= 0.00015792 RMS(Int)= 0.01036698 Iteration 24 RMS(Cart)= 0.00015484 RMS(Int)= 0.01027071 Iteration 25 RMS(Cart)= 0.00015185 RMS(Int)= 0.01017631 Iteration 26 RMS(Cart)= 0.00014896 RMS(Int)= 0.01008371 Iteration 27 RMS(Cart)= 0.00014614 RMS(Int)= 0.00999287 Iteration 28 RMS(Cart)= 0.00014341 RMS(Int)= 0.00990373 Iteration 29 RMS(Cart)= 0.00014076 RMS(Int)= 0.00981623 Iteration 30 RMS(Cart)= 0.00013818 RMS(Int)= 0.00973034 Iteration 31 RMS(Cart)= 0.00013568 RMS(Int)= 0.00964602 Iteration 32 RMS(Cart)= 0.00013324 RMS(Int)= 0.00956320 Iteration 33 RMS(Cart)= 0.00013088 RMS(Int)= 0.00948186 Iteration 34 RMS(Cart)= 0.00012857 RMS(Int)= 0.00940195 Iteration 35 RMS(Cart)= 0.00012633 RMS(Int)= 0.00932344 Iteration 36 RMS(Cart)= 0.00012415 RMS(Int)= 0.00924629 Iteration 37 RMS(Cart)= 0.00012203 RMS(Int)= 0.00917045 Iteration 38 RMS(Cart)= 0.00011996 RMS(Int)= 0.00909590 Iteration 39 RMS(Cart)= 0.00011795 RMS(Int)= 0.00902261 Iteration 40 RMS(Cart)= 0.00011599 RMS(Int)= 0.00895053 Iteration 41 RMS(Cart)= 0.00011408 RMS(Int)= 0.00887965 Iteration 42 RMS(Cart)= 0.00011222 RMS(Int)= 0.00880992 Iteration 43 RMS(Cart)= 0.00011040 RMS(Int)= 0.00874132 Iteration 44 RMS(Cart)= 0.00010863 RMS(Int)= 0.00867383 Iteration 45 RMS(Cart)= 0.00010690 RMS(Int)= 0.00860740 Iteration 46 RMS(Cart)= 0.00010522 RMS(Int)= 0.00854203 Iteration 47 RMS(Cart)= 0.00010357 RMS(Int)= 0.00847768 Iteration 48 RMS(Cart)= 0.00010197 RMS(Int)= 0.00841433 Iteration 49 RMS(Cart)= 0.00010040 RMS(Int)= 0.00835196 Iteration 50 RMS(Cart)= 0.00009887 RMS(Int)= 0.00829053 Iteration 51 RMS(Cart)= 0.00009738 RMS(Int)= 0.00823004 Iteration 52 RMS(Cart)= 0.00009592 RMS(Int)= 0.00817045 Iteration 53 RMS(Cart)= 0.00009449 RMS(Int)= 0.00811176 Iteration 54 RMS(Cart)= 0.00009310 RMS(Int)= 0.00805392 Iteration 55 RMS(Cart)= 0.00009174 RMS(Int)= 0.00799694 Iteration 56 RMS(Cart)= 0.00009040 RMS(Int)= 0.00794078 Iteration 57 RMS(Cart)= 0.00008910 RMS(Int)= 0.00788544 Iteration 58 RMS(Cart)= 0.00008783 RMS(Int)= 0.00783089 Iteration 59 RMS(Cart)= 0.00008658 RMS(Int)= 0.00777711 Iteration 60 RMS(Cart)= 0.00008536 RMS(Int)= 0.00772409 Iteration 61 RMS(Cart)= 0.00008417 RMS(Int)= 0.00767181 Iteration 62 RMS(Cart)= 0.00008300 RMS(Int)= 0.00762026 Iteration 63 RMS(Cart)= 0.00008186 RMS(Int)= 0.00756941 Iteration 64 RMS(Cart)= 0.00008074 RMS(Int)= 0.00751927 Iteration 65 RMS(Cart)= 0.00007965 RMS(Int)= 0.00746980 Iteration 66 RMS(Cart)= 0.00007857 RMS(Int)= 0.00742100 Iteration 67 RMS(Cart)= 0.00007752 RMS(Int)= 0.00737286 Iteration 68 RMS(Cart)= 0.00007649 RMS(Int)= 0.00732535 Iteration 69 RMS(Cart)= 0.00007549 RMS(Int)= 0.00727848 Iteration 70 RMS(Cart)= 0.00007450 RMS(Int)= 0.00723221 Iteration 71 RMS(Cart)= 0.00007353 RMS(Int)= 0.00718655 Iteration 72 RMS(Cart)= 0.00007258 RMS(Int)= 0.00714148 Iteration 73 RMS(Cart)= 0.00007165 RMS(Int)= 0.00709698 Iteration 74 RMS(Cart)= 0.00007074 RMS(Int)= 0.00705306 Iteration 75 RMS(Cart)= 0.00006984 RMS(Int)= 0.00700969 Iteration 76 RMS(Cart)= 0.00006897 RMS(Int)= 0.00696686 Iteration 77 RMS(Cart)= 0.00006811 RMS(Int)= 0.00692457 Iteration 78 RMS(Cart)= 0.00006726 RMS(Int)= 0.00688281 Iteration 79 RMS(Cart)= 0.00006643 RMS(Int)= 0.00684156 Iteration 80 RMS(Cart)= 0.00006562 RMS(Int)= 0.00680081 Iteration 81 RMS(Cart)= 0.00006482 RMS(Int)= 0.00676056 Iteration 82 RMS(Cart)= 0.00006404 RMS(Int)= 0.00672080 Iteration 83 RMS(Cart)= 0.00006327 RMS(Int)= 0.00668152 Iteration 84 RMS(Cart)= 0.00006252 RMS(Int)= 0.00664270 Iteration 85 RMS(Cart)= 0.00006178 RMS(Int)= 0.00660435 Iteration 86 RMS(Cart)= 0.00006105 RMS(Int)= 0.00656644 Iteration 87 RMS(Cart)= 0.00006034 RMS(Int)= 0.00652898 Iteration 88 RMS(Cart)= 0.00005963 RMS(Int)= 0.00649196 Iteration 89 RMS(Cart)= 0.00005894 RMS(Int)= 0.00645537 Iteration 90 RMS(Cart)= 0.00005827 RMS(Int)= 0.00641919 Iteration 91 RMS(Cart)= 0.00005760 RMS(Int)= 0.00638343 Iteration 92 RMS(Cart)= 0.00005695 RMS(Int)= 0.00634808 Iteration 93 RMS(Cart)= 0.00005631 RMS(Int)= 0.00631312 Iteration 94 RMS(Cart)= 0.00005567 RMS(Int)= 0.00627856 Iteration 95 RMS(Cart)= 0.00005505 RMS(Int)= 0.00624438 Iteration 96 RMS(Cart)= 0.00005444 RMS(Int)= 0.00621059 Iteration 97 RMS(Cart)= 0.00005384 RMS(Int)= 0.00617716 Iteration 98 RMS(Cart)= 0.00005325 RMS(Int)= 0.00614410 Iteration 99 RMS(Cart)= 0.00005267 RMS(Int)= 0.00611141 Iteration100 RMS(Cart)= 0.00005210 RMS(Int)= 0.00607906 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 4.53D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00852339 RMS(Int)= 0.00413127 Iteration 2 RMS(Cart)= 0.00703832 RMS(Int)= 0.00016577 Iteration 3 RMS(Cart)= 0.00007803 RMS(Int)= 0.00002276 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00002275 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002275 ITry= 9 IFail=0 DXMaxC= 5.18D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71972 -0.00250 0.00000 -0.00305 -0.00061 2.71911 R2 2.72795 -0.00220 0.00000 0.00364 0.00073 2.72868 R3 3.35963 -0.00136 0.00000 0.01915 0.00383 3.36346 R4 2.66576 0.00392 0.00000 -0.00752 -0.00150 2.66426 R5 2.63297 0.00715 0.00000 0.00503 0.00101 2.63398 R6 2.05831 -0.00012 0.00000 0.00047 0.00009 2.05840 R7 2.05439 -0.00005 0.00000 0.00093 0.00019 2.05457 R8 2.61906 -0.00187 0.00000 0.00700 0.00140 2.62046 R9 2.65753 0.00508 0.00000 -0.00153 -0.00031 2.65722 R10 2.06159 -0.00009 0.00000 -0.00361 -0.00072 2.06087 R11 2.61523 -0.00075 0.00000 0.01109 0.00221 2.61744 R12 2.05937 -0.00026 0.00000 0.00002 0.00000 2.05937 R13 2.68578 -0.02638 0.00000 -0.00994 -0.00199 2.68379 R14 2.81473 0.00273 0.00000 -0.00960 -0.00192 2.81281 R15 2.94099 -0.02246 0.00000 -0.00249 -0.00050 2.94049 R16 2.08895 -0.00331 0.00000 -0.00157 -0.00031 2.08863 R17 2.08357 -0.00192 0.00000 0.00641 0.00128 2.08485 R18 2.11641 -0.00193 0.00000 -0.01271 -0.00254 2.11386 R19 2.16579 -0.00237 0.00000 -0.00766 -0.00153 2.16426 A1 2.10317 -0.00517 0.00000 0.00484 0.00095 2.10412 A2 1.96024 0.00995 0.00000 0.02782 0.00555 1.96580 A3 1.89716 0.00436 0.00000 -0.00024 -0.00006 1.89710 A4 2.09592 0.00152 0.00000 0.00638 0.00126 2.09718 A5 2.08454 -0.00056 0.00000 -0.00319 -0.00063 2.08391 A6 2.10087 -0.00080 0.00000 -0.00306 -0.00060 2.10027 A7 2.10146 0.00310 0.00000 -0.00050 -0.00012 2.10134 A8 2.06064 -0.00722 0.00000 0.01115 0.00219 2.06283 A9 2.11039 0.00422 0.00000 -0.00154 -0.00033 2.11006 A10 2.09081 0.00699 0.00000 0.00852 0.00171 2.09252 A11 2.08316 -0.01358 0.00000 -0.01301 -0.00263 2.08053 A12 2.10700 0.00661 0.00000 0.00656 0.00132 2.10832 A13 2.10197 0.00024 0.00000 0.00350 0.00068 2.10265 A14 2.09819 -0.00029 0.00000 -0.00308 -0.00061 2.09758 A15 2.08292 0.00003 0.00000 -0.00063 -0.00012 2.08281 A16 2.11805 0.00361 0.00000 -0.01571 -0.00317 2.11488 A17 2.20815 0.03663 0.00000 0.01588 0.00319 2.21134 A18 1.94870 -0.04076 0.00000 -0.00112 -0.00021 1.94849 A19 2.07311 0.01530 0.00000 0.03192 0.00632 2.07943 A20 2.20995 0.03930 0.00000 -0.04891 -0.00981 2.20014 A21 2.00013 -0.05460 0.00000 0.01698 0.00337 2.00350 A22 1.96566 0.00230 0.00000 0.01367 0.00274 1.96839 A23 1.99006 0.00160 0.00000 -0.00553 -0.00111 1.98896 A24 1.83835 -0.00046 0.00000 -0.01218 -0.00243 1.83592 A25 1.62235 -0.03003 0.00000 0.00600 0.00123 1.62358 A26 3.13349 0.01661 0.00000 0.03197 0.00641 3.13990 A27 1.75888 -0.00979 0.00000 -0.02519 -0.00502 1.75386 A28 1.51204 0.04480 0.00000 0.02215 0.00446 1.51650 A29 1.95416 0.00042 0.00000 0.00353 0.00070 1.95486 A30 1.38896 -0.00302 0.00000 0.00023 0.00006 1.38903 D1 -1.16606 -0.00281 0.00000 -0.04973 -0.00994 -1.17600 D2 -0.68862 0.00318 0.00000 -0.11381 -0.02276 -0.71138 D3 -3.13867 0.00496 0.00000 -0.05128 -0.01025 3.13427 D4 2.74519 -0.00866 0.00000 -0.08166 -0.01633 2.72886 D5 -3.06055 -0.00266 0.00000 -0.14573 -0.02915 -3.08970 D6 0.77259 -0.00088 0.00000 -0.08321 -0.01665 0.75594 D7 2.84273 0.00031 0.00000 0.10372 0.02074 2.86347 D8 -0.14363 -0.00076 0.00000 0.03823 0.00763 -0.13599 D9 -0.36402 0.00314 0.00000 0.10593 0.02119 -0.34283 D10 2.93281 0.00207 0.00000 0.04044 0.00808 2.94089 D11 0.19814 -0.00131 0.00000 -0.04594 -0.00918 0.18896 D12 -2.92798 -0.00006 0.00000 -0.03024 -0.00603 -2.93401 D13 -2.87767 -0.00417 0.00000 -0.04817 -0.00964 -2.88732 D14 0.27938 -0.00292 0.00000 -0.03248 -0.00648 0.27290 D15 -0.07288 0.00131 0.00000 0.03561 0.00712 -0.06576 D16 2.91886 -0.00679 0.00000 0.02682 0.00537 2.92424 D17 -3.05841 0.00035 0.00000 -0.03034 -0.00608 -3.06448 D18 -0.06666 -0.00775 0.00000 -0.03913 -0.00782 -0.07449 D19 3.03973 0.00277 0.00000 0.01186 0.00241 3.04214 D20 -0.11720 0.00153 0.00000 -0.00372 -0.00072 -0.11792 D21 -0.03097 0.00211 0.00000 -0.02150 -0.00426 -0.03523 D22 3.09529 0.00087 0.00000 -0.03708 -0.00740 3.08789 D23 -0.18150 -0.00310 0.00000 0.08893 0.01782 -0.16368 D24 2.95989 0.00524 0.00000 0.00540 0.00112 2.96101 D25 3.03166 -0.00377 0.00000 0.05519 0.01106 3.04273 D26 -0.11013 0.00458 0.00000 -0.02835 -0.00563 -0.11576 D27 0.23726 0.00250 0.00000 -0.09866 -0.01976 0.21750 D28 -2.90415 -0.00487 0.00000 -0.02491 -0.00490 -2.90905 D29 -2.77488 0.00385 0.00000 -0.09266 -0.01858 -2.79346 D30 0.36689 -0.00352 0.00000 -0.01892 -0.00371 0.36318 D31 -0.62605 0.00027 0.00000 0.03534 0.00707 -0.61898 D32 1.46755 0.00259 0.00000 0.02550 0.00510 1.47265 D33 2.37795 -0.00461 0.00000 0.02601 0.00521 2.38315 D34 -1.81164 -0.00230 0.00000 0.01618 0.00324 -1.80840 D35 2.32945 0.02179 0.00000 0.15841 0.03163 2.36108 D36 -0.80841 0.01418 0.00000 0.14323 0.02866 -0.77976 D37 -2.15837 -0.00158 0.00000 0.13406 0.02679 -2.13158 D38 -0.81234 0.02984 0.00000 0.07789 0.01557 -0.79677 D39 2.33299 0.02223 0.00000 0.06271 0.01260 2.34558 D40 0.98303 0.00647 0.00000 0.05354 0.01073 0.99376 Item Value Threshold Converged? Maximum Force 0.054599 0.000450 NO RMS Force 0.013187 0.000300 NO Maximum Displacement 0.051803 0.001800 NO RMS Displacement 0.015631 0.001200 NO Predicted change in Energy=-1.913927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628586 0.147576 0.544024 2 8 0 1.381711 0.226625 1.959374 3 8 0 2.979313 0.096237 0.036175 4 6 0 -3.079342 -0.667509 0.002425 5 6 0 -1.891596 -1.393313 -0.221607 6 6 0 -1.803124 1.372904 0.342879 7 6 0 -3.020128 0.670106 0.389819 8 1 0 -4.040586 -1.142946 -0.188507 9 1 0 -1.911058 -2.479366 -0.268368 10 1 0 -1.784089 2.441780 0.558452 11 1 0 -3.915661 1.176619 0.749085 12 6 0 -0.689243 -0.702626 -0.207399 13 6 0 -0.653962 0.708723 -0.053062 14 6 0 0.675918 -1.294082 -0.161917 15 6 0 0.717896 1.366674 -0.379211 16 1 0 0.724027 -2.212963 0.450403 17 1 0 1.071656 -1.584129 -1.150068 18 1 0 0.144035 2.132553 -0.958347 19 1 0 1.067047 1.126170 -1.443124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438893 0.000000 3 O 1.443956 2.503603 0.000000 4 C 4.808563 4.952789 6.106697 0.000000 5 C 3.918189 4.253871 5.100094 1.409866 0.000000 6 C 3.649454 3.751025 4.959400 2.430622 2.824610 7 C 4.680530 4.694291 6.037192 1.393842 2.430047 8 H 5.860167 5.990862 7.131973 1.089259 2.163779 9 H 4.482174 4.809111 5.535540 2.172796 1.087234 10 H 4.112169 4.109962 5.335199 3.413872 3.915097 11 H 5.642664 5.516289 7.015421 2.158180 3.412277 12 C 2.580661 3.138035 3.762421 2.399548 1.386687 13 C 2.425164 2.902806 3.685619 2.789186 2.445137 14 C 1.866630 2.703807 2.697750 3.810719 2.570124 15 C 1.779865 2.685022 2.626892 4.324645 3.801554 16 H 2.529651 2.942980 3.254275 4.129737 2.822217 17 H 2.485743 3.611591 2.805344 4.404454 3.111159 18 H 2.898473 3.698311 3.629664 4.376481 4.137427 19 H 2.285110 3.533438 2.627898 4.743357 4.073507 6 7 8 9 10 6 C 0.000000 7 C 1.406139 0.000000 8 H 3.408535 2.159388 0.000000 9 H 3.901956 3.403297 2.515410 0.000000 10 H 1.090565 2.166808 4.301161 4.991737 0.000000 11 H 2.160173 1.089773 2.505009 4.291838 2.486076 12 C 2.418958 2.770215 3.380198 2.157163 3.416505 13 C 1.385091 2.407567 3.862155 3.433738 2.157458 14 C 3.676041 4.221754 4.719000 2.847573 4.530699 15 C 2.622402 3.879360 5.383095 4.660011 2.880103 16 H 4.388222 4.725935 4.924904 2.744317 5.288568 17 H 4.386033 4.918895 5.220561 3.236576 5.223243 18 H 2.462048 3.737410 5.369599 5.096006 2.472643 19 H 3.389478 4.502519 5.728077 4.821727 3.723723 11 12 13 14 15 11 H 0.000000 12 C 3.854374 0.000000 13 C 3.391320 1.420201 0.000000 14 C 5.293098 1.488474 2.406586 0.000000 15 C 4.772738 2.508299 1.556042 2.669944 0.000000 16 H 5.753710 2.170519 3.269339 1.105257 3.674520 17 H 6.008481 2.183217 3.072189 1.103257 3.070277 18 H 4.506691 3.049019 1.866450 3.557953 1.118609 19 H 5.443869 2.820650 2.251313 2.766242 1.145277 16 17 18 19 16 H 0.000000 17 H 1.754362 0.000000 18 H 4.604832 3.835487 0.000000 19 H 3.853948 2.726100 1.449058 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 16 0 1.720209 -0.052920 -0.165674 2 8 0 1.590455 -0.380545 -1.560751 3 8 0 3.022920 0.154635 0.421584 4 6 0 -3.045034 0.588727 -0.110620 5 6 0 -1.909292 1.404128 0.070854 6 6 0 -1.664214 -1.408804 -0.005116 7 6 0 -2.901028 -0.789733 -0.258630 8 1 0 -4.036894 1.037389 -0.073190 9 1 0 -1.976348 2.480104 -0.070060 10 1 0 -1.584809 -2.496115 -0.033057 11 1 0 -3.743811 -1.396256 -0.589468 12 6 0 -0.682682 0.785974 0.261157 13 6 0 -0.578125 -0.627389 0.353044 14 6 0 0.656704 1.433526 0.213461 15 6 0 0.788828 -1.147365 0.884392 16 1 0 0.716301 2.238344 -0.541727 17 1 0 0.960274 1.905400 1.163386 18 1 0 0.202045 -1.835171 1.543099 19 1 0 1.041958 -0.714085 1.913884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4466364 0.7262978 0.6523768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8022566726 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007965 0.000785 0.001189 Ang= -0.93 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) = -0.166970999936E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004995719 0.013073973 0.001463437 2 8 0.003066436 -0.003012632 -0.001361160 3 8 -0.002106594 -0.003346950 0.000433547 4 6 0.000649958 0.000607313 -0.005106791 5 6 -0.000862185 0.001937445 0.008928427 6 6 -0.001647833 0.005980096 -0.004714996 7 6 -0.001367348 -0.001652418 0.000319859 8 1 -0.000258836 -0.001802028 0.006403315 9 1 -0.000800487 0.000306087 -0.005872614 10 1 0.000463296 -0.000516709 0.002044768 11 1 -0.000554775 0.000628483 -0.002973736 12 6 0.006318534 -0.006641251 0.004212076 13 6 0.001933989 -0.002247318 -0.008587750 14 6 0.010555449 0.017064060 0.005184031 15 6 -0.054322089 -0.063324888 -0.026689256 16 1 0.001338319 0.003583725 -0.000053724 17 1 -0.000362016 -0.000523430 0.001617471 18 1 0.034360125 0.040935531 0.023009128 19 1 -0.001399662 -0.001049088 0.001743968 ------------------------------------------------------------------- Cartesian Forces: Max 0.063324888 RMS 0.014630524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048610338 RMS 0.011658961 Search for a saddle point. Step number 85 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04801 0.01330 0.01610 0.01917 0.02429 Eigenvalues --- 0.02785 0.02993 0.03342 0.03580 0.04539 Eigenvalues --- 0.05236 0.06034 0.07014 0.07680 0.08512 Eigenvalues --- 0.09200 0.09979 0.10863 0.10948 0.11031 Eigenvalues --- 0.13160 0.14236 0.15243 0.15706 0.16223 Eigenvalues --- 0.16634 0.19524 0.22614 0.23273 0.24962 Eigenvalues --- 0.25263 0.25786 0.26281 0.26466 0.26802 Eigenvalues --- 0.27755 0.28143 0.29485 0.34662 0.37387 Eigenvalues --- 0.40046 0.47057 0.48305 0.51654 0.52265 Eigenvalues --- 0.53137 0.54521 0.67687 0.69908 1.09744 Eigenvalues --- 6.60042 Eigenvectors required to have negative eigenvalues: A26 D2 D5 A30 A25 1 0.48025 -0.41621 -0.40662 -0.24313 0.21506 A28 D30 D29 A27 D36 1 0.21394 -0.18711 -0.17212 -0.12339 -0.12269 RFO step: Lambda0=2.811268014D-03 Lambda=-9.41704532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06058104 RMS(Int)= 0.02791287 Iteration 2 RMS(Cart)= 0.00577304 RMS(Int)= 0.00242361 Iteration 3 RMS(Cart)= 0.00078436 RMS(Int)= 0.00168099 Iteration 4 RMS(Cart)= 0.00004364 RMS(Int)= 0.00168087 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00168087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71911 -0.00203 0.00000 -0.00220 -0.00220 2.71691 R2 2.72868 -0.00200 0.00000 0.00314 0.00314 2.73182 R3 3.36346 -0.00127 0.00000 0.02992 0.02992 3.39337 R4 2.66426 0.00333 0.00000 -0.00314 -0.00319 2.66107 R5 2.63398 0.00600 0.00000 -0.00107 -0.00115 2.63283 R6 2.05840 -0.00011 0.00000 0.00091 0.00091 2.05931 R7 2.05457 -0.00004 0.00000 0.00166 0.00166 2.05623 R8 2.62046 -0.00170 0.00000 0.00027 0.00030 2.62076 R9 2.65722 0.00432 0.00000 0.00356 0.00353 2.66075 R10 2.06087 -0.00009 0.00000 -0.00265 -0.00265 2.05822 R11 2.61744 -0.00070 0.00000 0.00339 0.00344 2.62088 R12 2.05937 -0.00023 0.00000 0.00002 0.00002 2.05940 R13 2.68379 -0.02268 0.00000 0.00663 0.00671 2.69050 R14 2.81281 0.00279 0.00000 0.00008 0.00008 2.81289 R15 2.94049 -0.02036 0.00000 -0.00312 -0.00312 2.93737 R16 2.08863 -0.00295 0.00000 0.00068 0.00068 2.08931 R17 2.08485 -0.00144 0.00000 0.00675 0.00675 2.09161 R18 2.11386 -0.00151 0.00000 -0.01712 -0.01712 2.09674 R19 2.16426 -0.00183 0.00000 -0.01684 -0.01684 2.14742 A1 2.10412 -0.00440 0.00000 0.00050 0.00047 2.10459 A2 1.96580 0.00807 0.00000 0.01184 0.01182 1.97761 A3 1.89710 0.00304 0.00000 -0.00272 -0.00274 1.89436 A4 2.09718 0.00137 0.00000 0.00742 0.00693 2.10412 A5 2.08391 -0.00044 0.00000 -0.00182 -0.00210 2.08181 A6 2.10027 -0.00079 0.00000 -0.00285 -0.00312 2.09715 A7 2.10134 0.00276 0.00000 -0.00010 -0.00070 2.10063 A8 2.06283 -0.00623 0.00000 0.00893 0.00835 2.07118 A9 2.11006 0.00358 0.00000 -0.00095 -0.00151 2.10855 A10 2.09252 0.00597 0.00000 0.00996 0.00954 2.10206 A11 2.08053 -0.01157 0.00000 -0.01125 -0.01155 2.06898 A12 2.10832 0.00564 0.00000 0.00417 0.00374 2.11206 A13 2.10265 0.00015 0.00000 0.00280 0.00272 2.10537 A14 2.09758 -0.00026 0.00000 -0.00127 -0.00130 2.09628 A15 2.08281 0.00010 0.00000 -0.00125 -0.00127 2.08153 A16 2.11488 0.00309 0.00000 -0.01535 -0.01545 2.09943 A17 2.21134 0.03188 0.00000 0.01761 0.01722 2.22856 A18 1.94849 -0.03538 0.00000 -0.00741 -0.00768 1.94081 A19 2.07943 0.01316 0.00000 0.02389 0.02287 2.10230 A20 2.20014 0.03555 0.00000 -0.01492 -0.01610 2.18404 A21 2.00350 -0.04861 0.00000 -0.01020 -0.01144 1.99205 A22 1.96839 0.00192 0.00000 0.00277 0.00274 1.97113 A23 1.98896 0.00095 0.00000 -0.00701 -0.00704 1.98192 A24 1.83592 -0.00038 0.00000 -0.01533 -0.01538 1.82053 A25 1.62358 -0.02566 0.00000 -0.05147 -0.04539 1.57819 A26 3.13990 0.01711 0.00000 -0.08603 -0.08168 3.05822 A27 1.75386 -0.00903 0.00000 0.01670 0.01919 1.77304 A28 1.51650 0.04096 0.00000 -0.02529 -0.01903 1.49748 A29 1.95486 -0.00032 0.00000 -0.00789 -0.00828 1.94658 A30 1.38903 -0.00402 0.00000 0.04908 0.05174 1.44076 D1 -1.17600 -0.00350 0.00000 -0.04967 -0.04894 -1.22494 D2 -0.71138 0.00212 0.00000 0.14508 0.14449 -0.56688 D3 3.13427 0.00380 0.00000 -0.03234 -0.03246 3.10180 D4 2.72886 -0.00761 0.00000 -0.05872 -0.05801 2.67085 D5 -3.08970 -0.00199 0.00000 0.13602 0.13542 -2.95428 D6 0.75594 -0.00031 0.00000 -0.04139 -0.04154 0.71440 D7 2.86347 0.00060 0.00000 0.08262 0.08236 2.94583 D8 -0.13599 -0.00054 0.00000 0.02059 0.02028 -0.11572 D9 -0.34283 0.00317 0.00000 0.13116 0.13108 -0.21175 D10 2.94089 0.00203 0.00000 0.06913 0.06900 3.00989 D11 0.18896 -0.00127 0.00000 -0.05008 -0.05012 0.13884 D12 -2.93401 -0.00022 0.00000 -0.06686 -0.06672 -3.00073 D13 -2.88732 -0.00388 0.00000 -0.09912 -0.09931 -2.98663 D14 0.27290 -0.00283 0.00000 -0.11590 -0.11591 0.15699 D15 -0.06576 0.00123 0.00000 0.04149 0.04131 -0.02445 D16 2.92424 -0.00540 0.00000 -0.00509 -0.00526 2.91898 D17 -3.06448 0.00016 0.00000 -0.02095 -0.02114 -3.08563 D18 -0.07449 -0.00648 0.00000 -0.06752 -0.06771 -0.14219 D19 3.04214 0.00266 0.00000 0.06825 0.06854 3.11069 D20 -0.11792 0.00161 0.00000 0.08489 0.08500 -0.03292 D21 -0.03523 0.00189 0.00000 0.01738 0.01757 -0.01766 D22 3.08789 0.00084 0.00000 0.03402 0.03403 3.12192 D23 -0.16368 -0.00241 0.00000 0.04066 0.04112 -0.12256 D24 2.96101 0.00470 0.00000 -0.05316 -0.05338 2.90764 D25 3.04273 -0.00319 0.00000 -0.01090 -0.01037 3.03236 D26 -0.11576 0.00392 0.00000 -0.10472 -0.10487 -0.22063 D27 0.21750 0.00172 0.00000 -0.07186 -0.07206 0.14543 D28 -2.90905 -0.00534 0.00000 0.01178 0.01267 -2.89638 D29 -2.79346 0.00246 0.00000 -0.03391 -0.03481 -2.82827 D30 0.36318 -0.00460 0.00000 0.04972 0.04993 0.41310 D31 -0.61898 -0.00034 0.00000 0.03007 0.03016 -0.58882 D32 1.47265 0.00132 0.00000 0.00673 0.00685 1.47950 D33 2.38315 -0.00420 0.00000 -0.01362 -0.01374 2.36941 D34 -1.80840 -0.00255 0.00000 -0.03696 -0.03705 -1.84544 D35 2.36108 0.01886 0.00000 0.10901 0.10276 2.46384 D36 -0.77976 0.01119 0.00000 0.14792 0.15309 -0.62667 D37 -2.13158 -0.00193 0.00000 0.10413 0.10368 -2.02790 D38 -0.79677 0.02619 0.00000 0.01905 0.01381 -0.78296 D39 2.34558 0.01852 0.00000 0.05795 0.06414 2.40972 D40 0.99376 0.00539 0.00000 0.01416 0.01473 1.00849 Item Value Threshold Converged? Maximum Force 0.048610 0.000450 NO RMS Force 0.011659 0.000300 NO Maximum Displacement 0.256209 0.001800 NO RMS Displacement 0.064610 0.001200 NO Predicted change in Energy=-4.183973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.590362 0.096091 0.515301 2 8 0 1.420035 0.168772 1.941051 3 8 0 2.908765 -0.039343 -0.062002 4 6 0 -3.062180 -0.667257 0.002511 5 6 0 -1.869362 -1.387659 -0.200397 6 6 0 -1.809435 1.394355 0.323161 7 6 0 -3.024885 0.683820 0.340588 8 1 0 -4.018734 -1.174144 -0.122392 9 1 0 -1.889443 -2.472391 -0.283694 10 1 0 -1.788157 2.457218 0.560117 11 1 0 -3.940781 1.201895 0.624076 12 6 0 -0.666278 -0.697804 -0.194749 13 6 0 -0.649288 0.714691 -0.016889 14 6 0 0.707971 -1.265587 -0.125844 15 6 0 0.707972 1.383781 -0.372259 16 1 0 0.763934 -2.185675 0.484643 17 1 0 1.112308 -1.566181 -1.111355 18 1 0 0.098314 2.175554 -0.854453 19 1 0 1.010284 1.168894 -1.446391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437727 0.000000 3 O 1.445617 2.504367 0.000000 4 C 4.742552 4.954506 6.004217 0.000000 5 C 3.831895 4.222370 4.966649 1.408178 0.000000 6 C 3.644314 3.814327 4.946236 2.433605 2.831485 7 C 4.655798 4.752270 5.991097 1.393233 2.432884 8 H 5.786372 5.970044 7.020090 1.089739 2.161359 9 H 4.398242 4.783083 5.384392 2.171573 1.088111 10 H 4.122053 4.175699 5.355458 3.420001 3.920211 11 H 5.641646 5.616058 6.994830 2.156852 3.417063 12 C 2.495368 3.108906 3.637599 2.404203 1.386846 13 C 2.383679 2.900630 3.637354 2.780684 2.437649 14 C 1.744663 2.614666 2.520168 3.819491 2.581298 15 C 1.795695 2.708263 2.639135 4.308278 3.788544 16 H 2.427010 2.845174 3.083158 4.144537 2.835552 17 H 2.374382 3.524477 2.580626 4.413061 3.122830 18 H 2.902861 3.686321 3.665022 4.336437 4.122623 19 H 2.309899 3.555686 2.642083 4.696353 4.047323 6 7 8 9 10 6 C 0.000000 7 C 1.408007 0.000000 8 H 3.417120 2.157341 0.000000 9 H 3.914895 3.411836 2.499068 0.000000 10 H 1.089164 2.173161 4.316026 5.002332 0.000000 11 H 2.161070 1.089785 2.491757 4.304928 2.492732 12 C 2.439706 2.785408 3.386901 2.157129 3.432579 13 C 1.386909 2.402541 3.864194 3.430257 2.160175 14 C 3.689747 4.236976 4.727590 2.868423 4.534366 15 C 2.611716 3.864236 5.380257 4.650212 2.872674 16 H 4.411906 4.754987 4.926012 2.777221 5.298615 17 H 4.399908 4.928185 5.240165 3.242954 5.233952 18 H 2.374142 3.661661 5.357842 5.087272 2.374682 19 H 3.336609 4.439727 5.703843 4.797837 3.676564 11 12 13 14 15 11 H 0.000000 12 C 3.873202 0.000000 13 C 3.388528 1.423750 0.000000 14 C 5.316177 1.488518 2.403233 0.000000 15 C 4.757801 2.500613 1.554389 2.660803 0.000000 16 H 5.799087 2.172750 3.265097 1.105617 3.671298 17 H 6.017281 2.181195 3.082767 1.106831 3.067902 18 H 4.410027 3.045652 1.842428 3.569875 1.109549 19 H 5.366652 2.803931 2.236952 2.786025 1.136365 16 17 18 19 16 H 0.000000 17 H 1.747097 0.000000 18 H 4.610482 3.885198 0.000000 19 H 3.878494 2.757407 1.481703 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 16 0 1.682704 -0.061634 -0.160628 2 8 0 1.619414 -0.336547 -1.570406 3 8 0 2.952830 0.183906 0.484584 4 6 0 -3.004687 0.656537 -0.094401 5 6 0 -1.839765 1.425966 0.089722 6 6 0 -1.704591 -1.399712 -0.031004 7 6 0 -2.924665 -0.727250 -0.235205 8 1 0 -3.974458 1.153332 -0.110861 9 1 0 -1.880246 2.510936 0.017703 10 1 0 -1.651826 -2.484449 -0.113710 11 1 0 -3.810145 -1.301143 -0.507607 12 6 0 -0.630587 0.770466 0.267340 13 6 0 -0.581869 -0.652238 0.291943 14 6 0 0.737393 1.355132 0.217536 15 6 0 0.754037 -1.233186 0.834141 16 1 0 0.826295 2.182076 -0.510920 17 1 0 1.063634 1.799712 1.177219 18 1 0 0.120821 -1.963990 1.378256 19 1 0 0.973107 -0.863476 1.886114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4560994 0.7400751 0.6626150 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 345.2035274380 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.014856 0.001693 0.008219 Ang= -1.96 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) = -0.139402599910E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.040454744 0.038528379 0.013498063 2 8 0.001253289 0.001325913 0.002754343 3 8 0.005338835 0.004544843 0.001330569 4 6 -0.000216767 0.000330841 -0.001972660 5 6 0.000800722 -0.000275688 0.003890128 6 6 -0.002455813 -0.001304799 -0.001136007 7 6 -0.000063717 0.000008398 0.000247605 8 1 -0.000048479 -0.000804381 0.003538064 9 1 -0.000502196 0.000308488 -0.003497940 10 1 -0.000229062 0.000082986 0.000146029 11 1 -0.000257943 0.000262734 -0.001429448 12 6 -0.006665434 -0.003761829 0.008715436 13 6 -0.004606440 -0.002443523 -0.016727315 14 6 -0.015605572 -0.009955775 -0.010690047 15 6 -0.055184218 -0.065175503 -0.019166449 16 1 0.000035249 -0.000896643 0.000894881 17 1 -0.000859425 -0.004291856 -0.002183486 18 1 0.037433100 0.044018504 0.020355610 19 1 0.001379126 -0.000501087 0.001432625 ------------------------------------------------------------------- Cartesian Forces: Max 0.065175503 RMS 0.016630121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063673825 RMS 0.014197365 Search for a saddle point. Step number 86 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05118 -0.00866 0.01388 0.01670 0.02434 Eigenvalues --- 0.02779 0.02988 0.03326 0.03540 0.04539 Eigenvalues --- 0.05963 0.06835 0.07462 0.07969 0.09207 Eigenvalues --- 0.09540 0.10105 0.10907 0.10981 0.11042 Eigenvalues --- 0.13126 0.14199 0.15185 0.15728 0.16234 Eigenvalues --- 0.16614 0.19586 0.22680 0.23232 0.25025 Eigenvalues --- 0.25273 0.25785 0.26281 0.26472 0.26796 Eigenvalues --- 0.27771 0.28149 0.29478 0.34640 0.37605 Eigenvalues --- 0.40066 0.47054 0.48343 0.51677 0.52323 Eigenvalues --- 0.53193 0.54589 0.68056 0.70500 1.11334 Eigenvalues --- 6.61456 Eigenvectors required to have negative eigenvalues: A26 D35 D9 D37 D29 1 -0.34635 -0.28473 -0.28444 -0.27543 0.26195 D27 D7 A30 D23 D13 1 0.25418 -0.24092 0.23095 -0.21154 0.17630 RFO step: Lambda0=9.794867563D-03 Lambda=-9.94762214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07949409 RMS(Int)= 0.06265438 Iteration 2 RMS(Cart)= 0.01670544 RMS(Int)= 0.03257007 Iteration 3 RMS(Cart)= 0.01263556 RMS(Int)= 0.00466499 Iteration 4 RMS(Cart)= 0.00176147 RMS(Int)= 0.00380366 Iteration 5 RMS(Cart)= 0.00009970 RMS(Int)= 0.00380334 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00380334 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00380334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71691 0.00265 0.00000 -0.00059 -0.00059 2.71632 R2 2.73182 0.00391 0.00000 0.00041 0.00041 2.73223 R3 3.39337 -0.00003 0.00000 0.00004 0.00004 3.39341 R4 2.66107 -0.00490 0.00000 0.00924 0.00960 2.67067 R5 2.63283 -0.00807 0.00000 -0.00535 -0.00526 2.62757 R6 2.05931 0.00001 0.00000 -0.00050 -0.00050 2.05880 R7 2.05623 -0.00003 0.00000 0.00091 0.00091 2.05715 R8 2.62076 0.00281 0.00000 -0.00739 -0.00711 2.61365 R9 2.66075 -0.00245 0.00000 0.00818 0.00790 2.66865 R10 2.05822 0.00011 0.00000 -0.00004 -0.00004 2.05818 R11 2.62088 0.00712 0.00000 -0.00977 -0.01014 2.61074 R12 2.05940 -0.00003 0.00000 -0.00050 -0.00050 2.05889 R13 2.69050 0.02712 0.00000 0.01410 0.01403 2.70452 R14 2.81289 -0.00995 0.00000 -0.00286 -0.00286 2.81003 R15 2.93737 0.03195 0.00000 0.02199 0.02199 2.95935 R16 2.08931 0.00124 0.00000 -0.00503 -0.00503 2.08428 R17 2.09161 0.00280 0.00000 -0.00838 -0.00838 2.08322 R18 2.09674 0.00200 0.00000 0.00162 0.00162 2.09837 R19 2.14742 -0.00089 0.00000 -0.03131 -0.03131 2.11611 A1 2.10459 -0.00098 0.00000 -0.02395 -0.02394 2.08065 A2 1.97761 -0.00071 0.00000 0.01201 0.01202 1.98963 A3 1.89436 -0.00419 0.00000 0.00583 0.00584 1.90020 A4 2.10412 -0.00193 0.00000 -0.00240 -0.00264 2.10148 A5 2.08181 0.00110 0.00000 -0.00029 -0.00060 2.08122 A6 2.09715 0.00082 0.00000 0.00331 0.00300 2.10015 A7 2.10063 -0.00411 0.00000 -0.00931 -0.01010 2.09054 A8 2.07118 0.00854 0.00000 0.00107 0.00062 2.07180 A9 2.10855 -0.00418 0.00000 0.00342 0.00259 2.11113 A10 2.10206 -0.00729 0.00000 0.00593 0.00648 2.10854 A11 2.06898 0.01416 0.00000 -0.00504 -0.00616 2.06282 A12 2.11206 -0.00684 0.00000 -0.00096 -0.00041 2.11166 A13 2.10537 0.00054 0.00000 0.00085 -0.00001 2.10536 A14 2.09628 -0.00037 0.00000 0.00169 0.00178 2.09806 A15 2.08153 -0.00017 0.00000 -0.00247 -0.00237 2.07916 A16 2.09943 -0.00144 0.00000 -0.00700 -0.00784 2.09159 A17 2.22856 -0.02953 0.00000 0.00941 0.00870 2.23726 A18 1.94081 0.03152 0.00000 -0.01339 -0.01394 1.92687 A19 2.10230 -0.01932 0.00000 0.00141 0.00051 2.10281 A20 2.18404 -0.04455 0.00000 0.04012 0.04056 2.22460 A21 1.99205 0.06367 0.00000 -0.04109 -0.04064 1.95141 A22 1.97113 -0.00071 0.00000 -0.00056 -0.00068 1.97045 A23 1.98192 -0.00140 0.00000 0.02097 0.02085 2.00278 A24 1.82053 -0.00100 0.00000 0.01357 0.01336 1.83389 A25 1.57819 0.05806 0.00000 -0.01670 0.00351 1.58171 A26 3.05822 0.02581 0.00000 -0.10646 -0.10061 2.95761 A27 1.77304 -0.01468 0.00000 0.06252 0.06176 1.83480 A28 1.49748 -0.03727 0.00000 -0.04566 -0.02408 1.47339 A29 1.94658 -0.00617 0.00000 0.05099 0.04892 1.99550 A30 1.44076 -0.00725 0.00000 0.04979 0.04980 1.49056 D1 -1.22494 -0.00173 0.00000 0.07412 0.07759 -1.14735 D2 -0.56688 0.00458 0.00000 0.50017 0.49766 -0.06922 D3 3.10180 -0.00709 0.00000 0.01991 0.01895 3.12075 D4 2.67085 0.00449 0.00000 0.09157 0.09503 2.76589 D5 -2.95428 0.01080 0.00000 0.51762 0.51511 -2.43917 D6 0.71440 -0.00087 0.00000 0.03735 0.03640 0.75080 D7 2.94583 0.00468 0.00000 -0.11743 -0.11719 2.82864 D8 -0.11572 0.00142 0.00000 -0.04937 -0.04942 -0.16514 D9 -0.21175 0.00406 0.00000 -0.07326 -0.07314 -0.28489 D10 3.00989 0.00080 0.00000 -0.00520 -0.00537 3.00452 D11 0.13884 -0.00181 0.00000 0.00596 0.00597 0.14481 D12 -3.00073 -0.00105 0.00000 -0.03370 -0.03381 -3.03453 D13 -2.98663 -0.00119 0.00000 -0.03857 -0.03853 -3.02516 D14 0.15699 -0.00043 0.00000 -0.07822 -0.07830 0.07869 D15 -0.02445 0.00065 0.00000 0.01816 0.01824 -0.00622 D16 2.91898 0.00805 0.00000 -0.05829 -0.05855 2.86043 D17 -3.08563 -0.00263 0.00000 0.08715 0.08744 -2.99819 D18 -0.14219 0.00477 0.00000 0.01070 0.01065 -0.13154 D19 3.11069 0.00255 0.00000 0.06330 0.06319 -3.10931 D20 -0.03292 0.00179 0.00000 0.10263 0.10254 0.06963 D21 -0.01766 0.00011 0.00000 0.06920 0.06909 0.05142 D22 3.12192 -0.00064 0.00000 0.10853 0.10844 -3.05282 D23 -0.12256 0.00362 0.00000 -0.10104 -0.10119 -0.22375 D24 2.90764 0.00536 0.00000 -0.09864 -0.09863 2.80901 D25 3.03236 0.00117 0.00000 -0.09516 -0.09534 2.93702 D26 -0.22063 0.00291 0.00000 -0.09276 -0.09278 -0.31341 D27 0.14543 -0.00468 0.00000 0.05846 0.05868 0.20411 D28 -2.89638 -0.00024 0.00000 0.05164 0.05189 -2.84448 D29 -2.82827 -0.00498 0.00000 0.12088 0.12048 -2.70779 D30 0.41310 -0.00055 0.00000 0.11406 0.11370 0.52680 D31 -0.58882 -0.00282 0.00000 0.00200 0.00203 -0.58679 D32 1.47950 -0.00565 0.00000 0.03438 0.03457 1.51408 D33 2.36941 0.00159 0.00000 -0.06840 -0.06860 2.30082 D34 -1.84544 -0.00124 0.00000 -0.03602 -0.03605 -1.88150 D35 2.46384 -0.00424 0.00000 -0.15414 -0.16325 2.30059 D36 -0.62667 -0.01948 0.00000 -0.06064 -0.05167 -0.67834 D37 -2.02790 0.00289 0.00000 -0.08854 -0.08827 -2.11617 D38 -0.78296 -0.00681 0.00000 -0.14985 -0.15905 -0.94200 D39 2.40972 -0.02204 0.00000 -0.05635 -0.04747 2.36226 D40 1.00849 0.00033 0.00000 -0.08425 -0.08407 0.92442 Item Value Threshold Converged? Maximum Force 0.063674 0.000450 NO RMS Force 0.014197 0.000300 NO Maximum Displacement 0.394970 0.001800 NO RMS Displacement 0.086235 0.001200 NO Predicted change in Energy=-1.059721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.610592 0.161790 0.544829 2 8 0 1.383715 0.324190 1.954903 3 8 0 2.967277 0.059358 0.055593 4 6 0 -3.075862 -0.648876 -0.038141 5 6 0 -1.890812 -1.384587 -0.265480 6 6 0 -1.778032 1.360833 0.414710 7 6 0 -3.012565 0.676058 0.378860 8 1 0 -4.039997 -1.139367 -0.167800 9 1 0 -1.928215 -2.471903 -0.302702 10 1 0 -1.720540 2.389093 0.769126 11 1 0 -3.923120 1.209831 0.649092 12 6 0 -0.681145 -0.714076 -0.259435 13 6 0 -0.651225 0.698795 -0.033258 14 6 0 0.686572 -1.286377 -0.145389 15 6 0 0.710564 1.330627 -0.479067 16 1 0 0.724103 -2.184359 0.493927 17 1 0 1.138412 -1.596378 -1.101953 18 1 0 0.072370 2.116036 -0.936063 19 1 0 1.009307 1.088342 -1.530729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437413 0.000000 3 O 1.445834 2.487002 0.000000 4 C 4.791647 4.980654 6.085220 0.000000 5 C 3.912507 4.309588 5.078296 1.413258 0.000000 6 C 3.596861 3.666534 4.933635 2.434824 2.830673 7 C 4.654631 4.683482 6.020243 1.390449 2.433057 8 H 5.842089 6.005375 7.112576 1.089472 2.165334 9 H 4.491970 4.887105 5.522816 2.170371 1.088595 10 H 4.013431 3.912326 5.283220 3.423132 3.916640 11 H 5.633048 5.536425 7.010948 2.155210 3.420194 12 C 2.581867 3.200771 3.742782 2.405804 1.383083 13 C 2.395490 2.869511 3.675640 2.774005 2.435362 14 C 1.851323 2.736998 2.655750 3.817567 2.582049 15 C 1.795715 2.718504 2.644756 4.295331 3.766320 16 H 2.508559 2.976971 3.202848 4.132860 2.837977 17 H 2.454791 3.618442 2.725091 4.448545 3.149720 18 H 2.894520 3.645274 3.686975 4.285133 4.069168 19 H 2.351167 3.588000 2.721924 4.683413 4.015835 6 7 8 9 10 6 C 0.000000 7 C 1.412187 0.000000 8 H 3.421521 2.156438 0.000000 9 H 3.902191 3.398529 2.500695 0.000000 10 H 1.089144 2.180854 4.325245 4.982090 0.000000 11 H 2.163132 1.089518 2.489921 4.294266 2.501285 12 C 2.441901 2.788443 3.386910 2.155693 3.430443 13 C 1.381544 2.397141 3.857553 3.428794 2.155078 14 C 3.660014 4.220142 4.728908 2.875297 4.487717 15 C 2.644402 3.876363 5.363356 4.631791 2.930633 16 H 4.339970 4.707219 4.922046 2.784257 5.193118 17 H 4.421651 4.958566 5.281801 3.287787 5.249621 18 H 2.412241 3.649573 5.300890 5.045063 2.489329 19 H 3.410021 4.471238 5.684694 4.776236 3.799126 11 12 13 14 15 11 H 0.000000 12 C 3.877789 0.000000 13 C 3.381133 1.431173 0.000000 14 C 5.302030 1.487005 2.396494 0.000000 15 C 4.770573 2.483123 1.566023 2.638299 0.000000 16 H 5.756847 2.168872 3.237596 1.102953 3.647194 17 H 6.046492 2.190680 3.100440 1.102395 3.022978 18 H 4.392934 3.005851 1.829540 3.546663 1.110407 19 H 5.393999 2.778944 2.269700 2.768143 1.119796 16 17 18 19 16 H 0.000000 17 H 1.750488 0.000000 18 H 4.578539 3.866002 0.000000 19 H 3.858905 2.721808 1.512492 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 16 0 1.705015 -0.069635 -0.161759 2 8 0 1.604750 -0.551183 -1.512394 3 8 0 3.010223 0.217719 0.389871 4 6 0 -3.043364 0.571410 -0.118934 5 6 0 -1.913094 1.407709 0.023857 6 6 0 -1.630109 -1.408524 -0.014354 7 6 0 -2.890483 -0.806686 -0.222975 8 1 0 -4.034424 1.020645 -0.173141 9 1 0 -1.998360 2.472453 -0.186115 10 1 0 -1.500533 -2.484318 -0.124410 11 1 0 -3.752192 -1.439584 -0.432613 12 6 0 -0.680578 0.824846 0.256435 13 6 0 -0.573387 -0.598892 0.355101 14 6 0 0.667087 1.437744 0.117365 15 6 0 0.770879 -1.035769 1.029278 16 1 0 0.721288 2.173801 -0.702262 17 1 0 1.023470 1.976580 1.010630 18 1 0 0.129394 -1.737734 1.602642 19 1 0 0.969619 -0.550996 2.018945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4417708 0.7309232 0.6561334 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 344.0629786743 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998902 0.046069 -0.000617 -0.008493 Ang= 5.37 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) = -0.232581951354E-02 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.015412118 0.017056032 -0.013126375 2 8 -0.001747260 -0.002758062 -0.000625768 3 8 -0.002600706 -0.001470241 0.001385583 4 6 0.000534753 0.000068140 0.000253453 5 6 0.000269270 -0.001576358 0.007801374 6 6 -0.001698555 0.001764690 -0.004165780 7 6 -0.000072783 0.000191230 -0.001859839 8 1 0.000100445 -0.000633140 0.002137055 9 1 -0.000616488 0.000504277 -0.006577594 10 1 -0.001035463 0.000673271 -0.001467009 11 1 0.000255056 -0.000275739 0.000945093 12 6 -0.000480040 -0.000581636 0.014055461 13 6 0.002826928 -0.010690302 -0.022683103 14 6 0.007894680 0.012814651 0.004764936 15 6 -0.057023488 -0.054376011 0.002428288 16 1 0.000269989 0.001409893 0.000066814 17 1 -0.000993590 -0.001342091 -0.000157147 18 1 0.037364245 0.043453781 0.016587895 19 1 0.001340889 -0.004232385 0.000236663 ------------------------------------------------------------------- Cartesian Forces: Max 0.057023488 RMS 0.014357265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023865058 RMS 0.007589302 Search for a saddle point. Step number 87 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06547 -0.00790 0.01433 0.01693 0.02437 Eigenvalues --- 0.02778 0.02987 0.03323 0.03604 0.04565 Eigenvalues --- 0.06002 0.06787 0.07431 0.08313 0.09247 Eigenvalues --- 0.09578 0.10875 0.10942 0.11024 0.12610 Eigenvalues --- 0.13102 0.14304 0.15208 0.15721 0.16225 Eigenvalues --- 0.16626 0.19626 0.22978 0.23348 0.25097 Eigenvalues --- 0.25450 0.25783 0.26278 0.26479 0.26802 Eigenvalues --- 0.27787 0.28138 0.29569 0.34596 0.37891 Eigenvalues --- 0.39998 0.46995 0.48319 0.51685 0.52287 Eigenvalues --- 0.53092 0.54559 0.68270 0.71571 1.13615 Eigenvalues --- 6.63603 Eigenvectors required to have negative eigenvalues: A26 D35 D9 D37 D29 1 0.33812 0.30512 0.26587 0.25618 -0.25341 D27 A30 D7 D23 D2 1 -0.24985 -0.24604 0.22719 0.21109 -0.20452 RFO step: Lambda0=4.223389418D-05 Lambda=-1.41158777D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05516397 RMS(Int)= 0.05972190 Iteration 2 RMS(Cart)= 0.01755633 RMS(Int)= 0.02956609 Iteration 3 RMS(Cart)= 0.01791500 RMS(Int)= 0.00452982 Iteration 4 RMS(Cart)= 0.00134557 RMS(Int)= 0.00446891 Iteration 5 RMS(Cart)= 0.00002362 RMS(Int)= 0.00446889 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00446889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71632 -0.00065 0.00000 0.00554 0.00554 2.72185 R2 2.73223 -0.00281 0.00000 0.00138 0.00138 2.73362 R3 3.39341 -0.00986 0.00000 0.01877 0.01877 3.41218 R4 2.67067 0.00106 0.00000 -0.00464 -0.00493 2.66574 R5 2.62757 0.00295 0.00000 -0.00154 -0.00169 2.62587 R6 2.05880 -0.00006 0.00000 0.00095 0.00095 2.05975 R7 2.05715 -0.00026 0.00000 -0.00133 -0.00133 2.05582 R8 2.61365 -0.00118 0.00000 0.00018 0.00009 2.61374 R9 2.66865 0.00159 0.00000 0.00031 0.00043 2.66908 R10 2.05818 0.00010 0.00000 -0.00092 -0.00092 2.05726 R11 2.61074 -0.00018 0.00000 0.00441 0.00464 2.61538 R12 2.05889 -0.00011 0.00000 0.00014 0.00014 2.05903 R13 2.70452 -0.01735 0.00000 0.00191 0.00209 2.70662 R14 2.81003 0.00200 0.00000 0.00721 0.00721 2.81724 R15 2.95935 -0.00921 0.00000 0.01734 0.01734 2.97669 R16 2.08428 -0.00110 0.00000 0.00573 0.00573 2.09001 R17 2.08322 0.00011 0.00000 0.00486 0.00486 2.08809 R18 2.09837 0.00243 0.00000 0.00631 0.00631 2.10468 R19 2.11611 0.00105 0.00000 -0.02583 -0.02583 2.09028 A1 2.08065 -0.00086 0.00000 -0.00830 -0.00836 2.07229 A2 1.98963 0.00189 0.00000 -0.00147 -0.00151 1.98812 A3 1.90020 0.00331 0.00000 -0.00511 -0.00515 1.89505 A4 2.10148 -0.00007 0.00000 0.00586 0.00490 2.10638 A5 2.08122 -0.00001 0.00000 -0.00097 -0.00131 2.07990 A6 2.10015 0.00006 0.00000 -0.00638 -0.00669 2.09346 A7 2.09054 0.00247 0.00000 0.00813 0.00793 2.09847 A8 2.07180 -0.00532 0.00000 -0.00611 -0.00683 2.06497 A9 2.11113 0.00297 0.00000 0.00451 0.00431 2.11545 A10 2.10854 0.00181 0.00000 -0.00410 -0.00491 2.10363 A11 2.06282 -0.00512 0.00000 0.00004 -0.00042 2.06240 A12 2.11166 0.00332 0.00000 0.00524 0.00437 2.11602 A13 2.10536 0.00028 0.00000 0.00610 0.00577 2.11113 A14 2.09806 -0.00003 0.00000 -0.00382 -0.00408 2.09398 A15 2.07916 -0.00021 0.00000 -0.00367 -0.00391 2.07525 A16 2.09159 0.00584 0.00000 0.01427 0.01424 2.10583 A17 2.23726 0.01646 0.00000 -0.00742 -0.00770 2.22955 A18 1.92687 -0.02254 0.00000 -0.01313 -0.01322 1.91365 A19 2.10281 0.00410 0.00000 -0.00332 -0.00499 2.09782 A20 2.22460 0.01514 0.00000 0.01594 0.01336 2.23796 A21 1.95141 -0.01851 0.00000 -0.02308 -0.02506 1.92635 A22 1.97045 0.00030 0.00000 -0.01267 -0.01277 1.95768 A23 2.00278 -0.00106 0.00000 -0.00688 -0.00697 1.99580 A24 1.83389 -0.00003 0.00000 -0.00750 -0.00768 1.82621 A25 1.58171 -0.01985 0.00000 -0.00338 0.01978 1.60148 A26 2.95761 0.00199 0.00000 -0.08380 -0.09635 2.86126 A27 1.83480 -0.00736 0.00000 0.03346 0.01999 1.85480 A28 1.47339 0.02284 0.00000 0.04815 0.07235 1.54575 A29 1.99550 -0.00102 0.00000 0.05455 0.05258 2.04808 A30 1.49056 0.00542 0.00000 0.05520 0.04072 1.53128 D1 -1.14735 -0.00470 0.00000 -0.00602 -0.00161 -1.14895 D2 -0.06922 0.00961 0.00000 0.51140 0.50711 0.43788 D3 3.12075 0.00345 0.00000 -0.06673 -0.06680 3.05396 D4 2.76589 -0.00852 0.00000 0.01244 0.01682 2.78271 D5 -2.43917 0.00579 0.00000 0.52987 0.52554 -1.91364 D6 0.75080 -0.00037 0.00000 -0.04827 -0.04837 0.70244 D7 2.82864 0.00124 0.00000 0.07944 0.07948 2.90812 D8 -0.16514 0.00012 0.00000 0.02969 0.02992 -0.13522 D9 -0.28489 0.00203 0.00000 0.14051 0.14052 -0.14437 D10 3.00452 0.00091 0.00000 0.09076 0.09096 3.09548 D11 0.14481 -0.00036 0.00000 -0.07602 -0.07596 0.06885 D12 -3.03453 0.00090 0.00000 -0.11953 -0.11981 3.12884 D13 -3.02516 -0.00116 0.00000 -0.13767 -0.13739 3.12064 D14 0.07869 0.00010 0.00000 -0.18119 -0.18123 -0.10255 D15 -0.00622 -0.00065 0.00000 0.04797 0.04786 0.04164 D16 2.86043 -0.00532 0.00000 0.01548 0.01504 2.87547 D17 -2.99819 -0.00173 0.00000 -0.00269 -0.00251 -3.00070 D18 -0.13154 -0.00640 0.00000 -0.03518 -0.03533 -0.16687 D19 -3.10931 0.00100 0.00000 0.11240 0.11165 -2.99765 D20 0.06963 -0.00025 0.00000 0.15545 0.15505 0.22468 D21 0.05142 0.00069 0.00000 0.04253 0.04225 0.09368 D22 -3.05282 -0.00056 0.00000 0.08558 0.08565 -2.96718 D23 -0.22375 -0.00170 0.00000 0.03780 0.03759 -0.18616 D24 2.80901 0.00620 0.00000 -0.09373 -0.09480 2.71421 D25 2.93702 -0.00200 0.00000 -0.03210 -0.03222 2.90480 D26 -0.31341 0.00590 0.00000 -0.16362 -0.16461 -0.47802 D27 0.20411 0.00221 0.00000 -0.08316 -0.08293 0.12118 D28 -2.84448 -0.00631 0.00000 0.02711 0.02562 -2.81886 D29 -2.70779 0.00110 0.00000 -0.05600 -0.05545 -2.76324 D30 0.52680 -0.00742 0.00000 0.05426 0.05310 0.57990 D31 -0.58679 -0.00026 0.00000 -0.00748 -0.00761 -0.59441 D32 1.51408 -0.00087 0.00000 -0.03265 -0.03265 1.48142 D33 2.30082 -0.00151 0.00000 -0.03399 -0.03399 2.26683 D34 -1.88150 -0.00213 0.00000 -0.05916 -0.05903 -1.94052 D35 2.30059 0.01554 0.00000 0.07688 0.07759 2.37817 D36 -0.67834 0.01468 0.00000 0.19561 0.19530 -0.48303 D37 -2.11617 -0.00222 0.00000 0.12047 0.11982 -1.99635 D38 -0.94200 0.02387 0.00000 -0.04436 -0.04349 -0.98550 D39 2.36226 0.02300 0.00000 0.07436 0.07423 2.43648 D40 0.92442 0.00611 0.00000 -0.00077 -0.00126 0.92317 Item Value Threshold Converged? Maximum Force 0.023865 0.000450 NO RMS Force 0.007589 0.000300 NO Maximum Displacement 0.328401 0.001800 NO RMS Displacement 0.062769 0.001200 NO Predicted change in Energy=-1.035720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.661034 0.152904 0.527270 2 8 0 1.495903 0.343367 1.945382 3 8 0 3.000799 0.069700 -0.011861 4 6 0 -3.087285 -0.660441 -0.041089 5 6 0 -1.901907 -1.395208 -0.253038 6 6 0 -1.801609 1.360173 0.416262 7 6 0 -3.035461 0.678699 0.326165 8 1 0 -4.046839 -1.175460 -0.086415 9 1 0 -1.935453 -2.480190 -0.325146 10 1 0 -1.754120 2.365496 0.831284 11 1 0 -3.958332 1.238408 0.475310 12 6 0 -0.698004 -0.714307 -0.246662 13 6 0 -0.655931 0.692229 0.020376 14 6 0 0.673783 -1.287075 -0.134045 15 6 0 0.705278 1.305298 -0.482125 16 1 0 0.699878 -2.183432 0.513310 17 1 0 1.107509 -1.622767 -1.093288 18 1 0 0.138654 2.191344 -0.848581 19 1 0 0.993501 1.110292 -1.532086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440342 0.000000 3 O 1.446567 2.484030 0.000000 4 C 4.850886 5.095029 6.131780 0.000000 5 C 3.962332 4.404635 5.122562 1.410648 0.000000 6 C 3.668748 3.774346 4.991165 2.438240 2.837278 7 C 4.730112 4.823647 6.076312 1.389553 2.433416 8 H 5.892451 6.095657 7.157177 1.089974 2.162588 9 H 4.538118 4.990188 5.564770 2.172301 1.087893 10 H 4.080595 3.986586 5.347038 3.419746 3.916694 11 H 5.723485 5.719344 7.073380 2.151980 3.419840 12 C 2.629845 3.276730 3.788263 2.398714 1.383130 13 C 2.432311 2.908220 3.709481 2.782980 2.446345 14 C 1.866961 2.767353 2.696437 3.814045 2.580703 15 C 1.805646 2.728221 2.649012 4.294436 3.760669 16 H 2.526357 3.011511 3.262920 4.119401 2.824513 17 H 2.466902 3.640062 2.760159 4.430519 3.132792 18 H 2.892377 3.614329 3.659692 4.380800 4.169162 19 H 2.367095 3.596299 2.724547 4.691629 4.036939 6 7 8 9 10 6 C 0.000000 7 C 1.412415 0.000000 8 H 3.423913 2.151979 0.000000 9 H 3.913565 3.407757 2.493445 0.000000 10 H 1.088656 2.177674 4.317071 4.985066 0.000000 11 H 2.160964 1.089591 2.479945 4.308218 2.501119 12 C 2.441492 2.780702 3.384234 2.157726 3.429656 13 C 1.383999 2.399136 3.872716 3.438140 2.159494 14 C 3.665831 4.223097 4.722182 2.875439 4.490862 15 C 2.663568 3.878026 5.375255 4.618227 2.982902 16 H 4.338662 4.709519 4.889479 2.781374 5.178413 17 H 4.431663 4.947302 5.270786 3.253434 5.272489 18 H 2.460751 3.707173 5.425368 5.138009 2.536705 19 H 3.416305 4.457791 5.720110 4.788218 3.835424 11 12 13 14 15 11 H 0.000000 12 C 3.868343 0.000000 13 C 3.378036 1.432280 0.000000 14 C 5.310919 1.490819 2.389483 0.000000 15 C 4.761346 2.470516 1.575199 2.615826 0.000000 16 H 5.780082 2.165631 3.217239 1.105987 3.627969 17 H 6.025742 2.191335 3.115955 1.104968 3.018091 18 H 4.409769 3.083036 1.906252 3.591144 1.113746 19 H 5.344782 2.800476 2.303376 2.793582 1.106127 16 17 18 19 16 H 0.000000 17 H 1.749762 0.000000 18 H 4.616100 3.942842 0.000000 19 H 3.888248 2.770406 1.538381 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 16 0 1.740022 -0.054129 -0.153530 2 8 0 1.702087 -0.552356 -1.504425 3 8 0 3.025300 0.223149 0.449572 4 6 0 -3.070078 0.572630 -0.118722 5 6 0 -1.939654 1.406108 0.013125 6 6 0 -1.663878 -1.417374 -0.032109 7 6 0 -2.929486 -0.808374 -0.181338 8 1 0 -4.051615 1.026382 -0.255608 9 1 0 -2.026372 2.477429 -0.154988 10 1 0 -1.538180 -2.483323 -0.214112 11 1 0 -3.811433 -1.441856 -0.271224 12 6 0 -0.710862 0.813711 0.241571 13 6 0 -0.585390 -0.612224 0.290459 14 6 0 0.639251 1.431277 0.106110 15 6 0 0.754652 -1.020399 1.010828 16 1 0 0.680081 2.168809 -0.717046 17 1 0 0.976492 1.989501 0.998080 18 1 0 0.198644 -1.840533 1.519420 19 1 0 0.945610 -0.588819 2.011223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4551693 0.7134130 0.6408035 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7593924366 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001478 0.003352 -0.001711 Ang= -0.46 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) = -0.146598314406E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9996 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 16 0.001753590 0.016900600 -0.017950587 2 8 -0.002235398 -0.004669430 -0.003761970 3 8 -0.004402545 -0.003833338 0.001408011 4 6 -0.000661145 -0.002031975 0.003699158 5 6 0.000492287 -0.000663459 0.005006383 6 6 0.001818676 -0.000106256 -0.000568118 7 6 0.000729760 0.002296902 -0.003298843 8 1 -0.000097782 0.000297972 -0.001892469 9 1 -0.000417671 0.000548048 -0.004720149 10 1 -0.000864655 0.001984420 -0.004596143 11 1 0.000192756 -0.000777184 0.004346959 12 6 0.007359101 0.001342172 0.020013382 13 6 0.006719178 -0.007519592 -0.038688506 14 6 0.012693007 0.010485294 0.005410999 15 6 -0.058226158 -0.039495506 0.017160926 16 1 0.000720465 0.003201779 -0.000330228 17 1 -0.001325752 0.000041141 0.001035362 18 1 0.037673738 0.030065620 0.020681189 19 1 -0.001921453 -0.008067208 -0.002955355 ------------------------------------------------------------------- Cartesian Forces: Max 0.058226158 RMS 0.014058916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037040283 RMS 0.011436210 Search for a saddle point. Step number 88 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08232 0.00100 0.01463 0.01700 0.02476 Eigenvalues --- 0.02781 0.02988 0.03340 0.03698 0.04707 Eigenvalues --- 0.06027 0.06548 0.07421 0.08382 0.09325 Eigenvalues --- 0.09528 0.10894 0.10943 0.11013 0.13047 Eigenvalues --- 0.13777 0.14712 0.15318 0.15907 0.16257 Eigenvalues --- 0.16729 0.19155 0.23028 0.23514 0.25141 Eigenvalues --- 0.25538 0.25790 0.26272 0.26478 0.26788 Eigenvalues --- 0.27766 0.28141 0.29836 0.34357 0.38511 Eigenvalues --- 0.40015 0.47027 0.48408 0.51755 0.52368 Eigenvalues --- 0.53135 0.54646 0.68470 0.73013 1.11696 Eigenvalues --- 6.60320 Eigenvectors required to have negative eigenvalues: A26 D2 D5 D35 D29 1 -0.36615 0.33228 0.31148 -0.29845 0.23264 D9 D27 D37 D7 D39 1 -0.22596 0.21106 -0.21001 -0.20860 0.20471 RFO step: Lambda0=4.536377598D-03 Lambda=-2.08417888D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09636759 RMS(Int)= 0.00535321 Iteration 2 RMS(Cart)= 0.00750380 RMS(Int)= 0.00106900 Iteration 3 RMS(Cart)= 0.00003312 RMS(Int)= 0.00106867 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00106867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72185 -0.00407 0.00000 -0.00049 -0.00049 2.72137 R2 2.73362 -0.00438 0.00000 0.00014 0.00014 2.73376 R3 3.41218 -0.01930 0.00000 -0.01559 -0.01559 3.39658 R4 2.66574 0.00345 0.00000 -0.01100 -0.01103 2.65471 R5 2.62587 0.00621 0.00000 0.00790 0.00784 2.63371 R6 2.05975 0.00002 0.00000 0.00052 0.00052 2.06027 R7 2.05582 -0.00022 0.00000 0.00011 0.00011 2.05593 R8 2.61374 -0.00136 0.00000 0.00797 0.00798 2.62172 R9 2.66908 0.00130 0.00000 -0.00862 -0.00867 2.66041 R10 2.05726 0.00004 0.00000 -0.00101 -0.00101 2.05625 R11 2.61538 -0.00456 0.00000 0.00964 0.00969 2.62507 R12 2.05903 0.00003 0.00000 0.00068 0.00068 2.05971 R13 2.70662 -0.02498 0.00000 -0.01092 -0.01086 2.69576 R14 2.81724 0.00631 0.00000 0.00362 0.00362 2.82086 R15 2.97669 -0.03183 0.00000 -0.03134 -0.03134 2.94535 R16 2.09001 -0.00277 0.00000 -0.00046 -0.00046 2.08955 R17 2.08809 -0.00143 0.00000 0.00001 0.00001 2.08810 R18 2.10468 -0.00205 0.00000 -0.01291 -0.01291 2.09177 R19 2.09028 0.00373 0.00000 0.01203 0.01203 2.10231 A1 2.07229 -0.00103 0.00000 0.00710 0.00709 2.07937 A2 1.98812 0.00333 0.00000 0.00175 0.00174 1.98986 A3 1.89505 0.00594 0.00000 -0.00110 -0.00111 1.89394 A4 2.10638 -0.00023 0.00000 0.00263 0.00148 2.10786 A5 2.07990 -0.00010 0.00000 0.00093 0.00127 2.08118 A6 2.09346 0.00034 0.00000 -0.00596 -0.00557 2.08789 A7 2.09847 0.00268 0.00000 0.00796 0.00728 2.10575 A8 2.06497 -0.00603 0.00000 0.00388 0.00176 2.06673 A9 2.11545 0.00330 0.00000 -0.00410 -0.00479 2.11066 A10 2.10363 0.00397 0.00000 -0.00624 -0.00670 2.09694 A11 2.06240 -0.00848 0.00000 0.00557 0.00379 2.06620 A12 2.11602 0.00455 0.00000 -0.00278 -0.00320 2.11283 A13 2.11113 -0.00076 0.00000 0.00234 0.00122 2.11236 A14 2.09398 0.00071 0.00000 -0.00395 -0.00351 2.09047 A15 2.07525 0.00013 0.00000 -0.00009 0.00032 2.07557 A16 2.10583 0.00330 0.00000 0.00417 0.00320 2.10903 A17 2.22955 0.02204 0.00000 -0.01486 -0.01456 2.21499 A18 1.91365 -0.02560 0.00000 0.01852 0.01874 1.93240 A19 2.09782 0.01175 0.00000 0.00493 0.00153 2.09934 A20 2.23796 0.02103 0.00000 -0.02947 -0.03083 2.20713 A21 1.92635 -0.03033 0.00000 0.00095 -0.00115 1.92520 A22 1.95768 0.00127 0.00000 0.00137 0.00136 1.95904 A23 1.99580 -0.00107 0.00000 -0.00871 -0.00872 1.98708 A24 1.82621 0.00043 0.00000 -0.00405 -0.00407 1.82214 A25 1.60148 -0.03281 0.00000 0.00995 0.01227 1.61375 A26 2.86126 -0.00876 0.00000 -0.02036 -0.02527 2.83599 A27 1.85480 -0.00168 0.00000 -0.00969 -0.01229 1.84251 A28 1.54575 0.03633 0.00000 0.05804 0.06063 1.60638 A29 2.04808 -0.00323 0.00000 -0.00858 -0.00858 2.03950 A30 1.53128 0.00917 0.00000 -0.00391 -0.00630 1.52499 D1 -1.14895 -0.00647 0.00000 -0.03469 -0.03419 -1.18314 D2 0.43788 0.01011 0.00000 0.20796 0.20720 0.64508 D3 3.05396 0.00882 0.00000 -0.02717 -0.02690 3.02706 D4 2.78271 -0.01373 0.00000 -0.04535 -0.04485 2.73786 D5 -1.91364 0.00286 0.00000 0.19730 0.19653 -1.71710 D6 0.70244 0.00157 0.00000 -0.03782 -0.03756 0.66488 D7 2.90812 -0.00030 0.00000 0.16654 0.16693 3.07505 D8 -0.13522 0.00000 0.00000 0.07845 0.07841 -0.05681 D9 -0.14437 -0.00038 0.00000 0.19789 0.19828 0.05391 D10 3.09548 -0.00008 0.00000 0.10980 0.10975 -3.07795 D11 0.06885 0.00081 0.00000 -0.09483 -0.09483 -0.02598 D12 3.12884 0.00202 0.00000 -0.11942 -0.11938 3.00947 D13 3.12064 0.00087 0.00000 -0.12607 -0.12594 2.99471 D14 -0.10255 0.00208 0.00000 -0.15065 -0.15049 -0.25303 D15 0.04164 -0.00195 0.00000 0.03541 0.03570 0.07734 D16 2.87547 -0.00757 0.00000 0.07320 0.07327 2.94874 D17 -3.00070 -0.00159 0.00000 -0.05429 -0.05380 -3.05449 D18 -0.16687 -0.00721 0.00000 -0.01650 -0.01623 -0.18309 D19 -2.99765 -0.00121 0.00000 0.07082 0.07095 -2.92670 D20 0.22468 -0.00244 0.00000 0.09533 0.09547 0.32015 D21 0.09368 -0.00012 0.00000 -0.00635 -0.00627 0.08741 D22 -2.96718 -0.00135 0.00000 0.01816 0.01825 -2.94892 D23 -0.18616 -0.00341 0.00000 0.11971 0.11977 -0.06639 D24 2.71421 0.00638 0.00000 -0.01300 -0.01230 2.70191 D25 2.90480 -0.00234 0.00000 0.04187 0.04171 2.94651 D26 -0.47802 0.00745 0.00000 -0.09084 -0.09036 -0.56837 D27 0.12118 0.00468 0.00000 -0.13680 -0.13698 -0.01580 D28 -2.81886 -0.00914 0.00000 -0.02176 -0.02045 -2.83931 D29 -2.76324 0.00244 0.00000 -0.16330 -0.16394 -2.92719 D30 0.57990 -0.01138 0.00000 -0.04827 -0.04741 0.53249 D31 -0.59441 -0.00055 0.00000 -0.03451 -0.03440 -0.62881 D32 1.48142 0.00019 0.00000 -0.04502 -0.04490 1.43653 D33 2.26683 -0.00245 0.00000 -0.00147 -0.00159 2.26524 D34 -1.94052 -0.00171 0.00000 -0.01198 -0.01209 -1.95261 D35 2.37817 0.01555 0.00000 0.20390 0.20531 2.58348 D36 -0.48303 0.02397 0.00000 0.22273 0.22033 -0.26270 D37 -1.99635 -0.00541 0.00000 0.19652 0.19620 -1.80015 D38 -0.98550 0.02862 0.00000 0.08267 0.08494 -0.90055 D39 2.43648 0.03704 0.00000 0.10149 0.09997 2.53645 D40 0.92317 0.00766 0.00000 0.07528 0.07583 0.99900 Item Value Threshold Converged? Maximum Force 0.037040 0.000450 NO RMS Force 0.011436 0.000300 NO Maximum Displacement 0.414201 0.001800 NO RMS Displacement 0.098899 0.001200 NO Predicted change in Energy=-1.238750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.658309 0.091792 0.486873 2 8 0 1.576064 0.200022 1.920529 3 8 0 2.959106 -0.003950 -0.138854 4 6 0 -3.077512 -0.680440 -0.001881 5 6 0 -1.883318 -1.397486 -0.184197 6 6 0 -1.837819 1.391738 0.339347 7 6 0 -3.055350 0.691923 0.240050 8 1 0 -4.020563 -1.223793 0.061858 9 1 0 -1.898985 -2.477854 -0.311468 10 1 0 -1.822488 2.409991 0.722670 11 1 0 -3.989145 1.253847 0.256124 12 6 0 -0.686084 -0.696500 -0.186044 13 6 0 -0.658033 0.703591 0.085906 14 6 0 0.690048 -1.272440 -0.132971 15 6 0 0.689274 1.321343 -0.396194 16 1 0 0.742614 -2.172811 0.506744 17 1 0 1.071484 -1.609495 -1.113720 18 1 0 0.196983 2.270259 -0.683367 19 1 0 0.946814 1.189296 -1.470380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440085 0.000000 3 O 1.446643 2.489070 0.000000 4 C 4.823197 5.111423 6.075950 0.000000 5 C 3.900180 4.353071 5.039154 1.404812 0.000000 6 C 3.732899 3.946508 5.018676 2.438687 2.838299 7 C 4.758115 4.951361 6.066423 1.393700 2.432956 8 H 5.844740 6.066642 7.088306 1.090247 2.158363 9 H 4.460355 4.922275 5.454452 2.171512 1.087951 10 H 4.188746 4.227172 5.425217 3.413331 3.914460 11 H 5.770386 5.903588 7.072217 2.153859 3.414375 12 C 2.563279 3.218496 3.710696 2.398563 1.387355 13 C 2.429097 2.934385 3.692537 2.788750 2.447203 14 C 1.784059 2.677691 2.599563 3.816040 2.576912 15 C 1.797395 2.722308 2.640977 4.283842 3.749027 16 H 2.442810 2.885093 3.167584 4.132704 2.823836 17 H 2.408453 3.568700 2.662942 4.394713 3.104805 18 H 2.872395 3.601114 3.619094 4.460198 4.246078 19 H 2.354057 3.587881 2.691862 4.674142 4.044175 6 7 8 9 10 6 C 0.000000 7 C 1.407829 0.000000 8 H 3.417948 2.152523 0.000000 9 H 3.924416 3.418894 2.492616 0.000000 10 H 1.088123 2.169016 4.297976 4.996631 0.000000 11 H 2.157346 1.089950 2.485443 4.314686 2.499748 12 C 2.441980 2.778974 3.385003 2.158722 3.430374 13 C 1.389127 2.402296 3.875821 3.437944 2.161764 14 C 3.702842 4.245689 4.714890 2.861464 4.539301 15 C 2.632903 3.850089 5.373090 4.597843 2.957357 16 H 4.403710 4.764699 4.877132 2.782188 5.256277 17 H 4.425251 4.915280 5.240200 3.197083 5.282393 18 H 2.440935 3.731155 5.527337 5.203457 2.464696 19 H 3.327203 4.380670 5.731107 4.784311 3.737459 11 12 13 14 15 11 H 0.000000 12 C 3.861292 0.000000 13 C 3.380541 1.426534 0.000000 14 C 5.331826 1.492737 2.402068 0.000000 15 C 4.724159 2.451013 1.558613 2.607105 0.000000 16 H 5.847593 2.168093 3.226857 1.105742 3.609328 17 H 5.973706 2.187050 3.127411 1.104975 3.041503 18 H 4.409014 3.135091 1.943523 3.618945 1.106915 19 H 5.229596 2.805727 2.287678 2.813314 1.112493 16 17 18 19 16 H 0.000000 17 H 1.746821 0.000000 18 H 4.631948 4.000306 0.000000 19 H 3.905698 2.824178 1.533009 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 16 0 1.730210 -0.046955 -0.141526 2 8 0 1.757180 -0.362409 -1.546378 3 8 0 2.978727 0.175019 0.554685 4 6 0 -3.042074 0.651227 -0.108900 5 6 0 -1.877988 1.421014 0.051803 6 6 0 -1.743086 -1.412028 -0.055956 7 6 0 -2.977092 -0.740450 -0.146477 8 1 0 -3.987411 1.152482 -0.317998 9 1 0 -1.922653 2.507558 0.019162 10 1 0 -1.680767 -2.473935 -0.285043 11 1 0 -3.896764 -1.325424 -0.147140 12 6 0 -0.671747 0.762231 0.240858 13 6 0 -0.598152 -0.661021 0.178109 14 6 0 0.693863 1.363830 0.202760 15 6 0 0.720366 -1.164143 0.839665 16 1 0 0.777736 2.164055 -0.555706 17 1 0 0.994867 1.849140 1.148720 18 1 0 0.225259 -2.075676 1.225978 19 1 0 0.894574 -0.871756 1.898816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4849691 0.7157952 0.6420324 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5282495318 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 -0.039586 0.002531 0.007477 Ang= -4.63 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) = -0.262001297447E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9992 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 16 0.020420374 0.029210006 -0.003989795 2 8 -0.001363443 -0.001265614 -0.000645875 3 8 0.000859680 0.000030345 0.000950719 4 6 -0.000794454 -0.001096764 0.006256914 5 6 0.001134068 -0.000335417 0.000167647 6 6 0.001414703 -0.003568454 0.007673595 7 6 0.000336946 0.001995821 -0.004611000 8 1 -0.000781989 0.000567870 -0.005297221 9 1 -0.000294574 0.000203219 -0.000923398 10 1 -0.000337894 0.002922567 -0.006618033 11 1 -0.000420645 -0.000761797 0.006526191 12 6 0.001917374 -0.003238171 0.019336754 13 6 0.000970642 -0.003125171 -0.046422290 14 6 -0.002934492 -0.003270555 -0.000897918 15 6 -0.052032863 -0.034459251 0.010211577 16 1 -0.000498722 -0.000730938 0.000025479 17 1 -0.001111175 -0.001969088 -0.001465165 18 1 0.036883347 0.026027775 0.022380648 19 1 -0.003366883 -0.007136381 -0.002658831 ------------------------------------------------------------------- Cartesian Forces: Max 0.052032863 RMS 0.013731751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037103376 RMS 0.008266006 Search for a saddle point. Step number 89 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08179 0.00731 0.01656 0.01896 0.02496 Eigenvalues --- 0.02784 0.02995 0.03362 0.03707 0.04784 Eigenvalues --- 0.05988 0.06534 0.07441 0.08396 0.09310 Eigenvalues --- 0.09474 0.10874 0.10969 0.10983 0.13030 Eigenvalues --- 0.13721 0.14661 0.15405 0.16009 0.16268 Eigenvalues --- 0.16810 0.18660 0.22968 0.23480 0.25099 Eigenvalues --- 0.25346 0.25794 0.26266 0.26466 0.26759 Eigenvalues --- 0.27742 0.28148 0.29965 0.34219 0.38713 Eigenvalues --- 0.40059 0.46970 0.48437 0.51780 0.52445 Eigenvalues --- 0.53221 0.54658 0.68548 0.73852 1.09554 Eigenvalues --- 6.53001 Eigenvectors required to have negative eigenvalues: D2 D5 A26 D39 D36 1 0.51005 0.48912 -0.40794 0.23262 0.20029 A28 D35 A30 D38 D29 1 0.19939 -0.15940 0.13832 -0.12706 0.11643 RFO step: Lambda0=1.652619009D-02 Lambda=-1.21900093D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05639045 RMS(Int)= 0.00473746 Iteration 2 RMS(Cart)= 0.00517729 RMS(Int)= 0.00107949 Iteration 3 RMS(Cart)= 0.00008067 RMS(Int)= 0.00107730 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00107730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72137 -0.00066 0.00000 -0.00705 -0.00705 2.71432 R2 2.73376 0.00036 0.00000 0.00492 0.00492 2.73868 R3 3.39658 -0.01021 0.00000 -0.01376 -0.01376 3.38283 R4 2.65471 -0.00024 0.00000 -0.00414 -0.00402 2.65069 R5 2.63371 -0.00204 0.00000 0.00183 0.00182 2.63553 R6 2.06027 0.00008 0.00000 -0.00028 -0.00028 2.05999 R7 2.05593 -0.00009 0.00000 0.00084 0.00084 2.05677 R8 2.62172 0.00150 0.00000 0.00427 0.00440 2.62612 R9 2.66041 -0.00140 0.00000 -0.00825 -0.00838 2.65203 R10 2.05625 0.00040 0.00000 0.00286 0.00286 2.05911 R11 2.62507 0.00155 0.00000 0.00669 0.00656 2.63163 R12 2.05971 0.00006 0.00000 0.00040 0.00040 2.06010 R13 2.69576 0.00856 0.00000 0.00544 0.00545 2.70121 R14 2.82086 -0.00197 0.00000 -0.00940 -0.00940 2.81147 R15 2.94535 -0.00199 0.00000 -0.00685 -0.00685 2.93850 R16 2.08955 0.00059 0.00000 0.00198 0.00198 2.09153 R17 2.08810 0.00152 0.00000 0.00093 0.00093 2.08903 R18 2.09177 0.00010 0.00000 -0.00126 -0.00126 2.09051 R19 2.10231 0.00263 0.00000 0.01125 0.01125 2.11356 A1 2.07937 -0.00054 0.00000 0.00263 0.00259 2.08196 A2 1.98986 -0.00010 0.00000 -0.00410 -0.00413 1.98574 A3 1.89394 0.00193 0.00000 -0.00717 -0.00720 1.88674 A4 2.10786 -0.00127 0.00000 -0.00573 -0.00591 2.10196 A5 2.08118 0.00051 0.00000 0.00207 0.00202 2.08319 A6 2.08789 0.00094 0.00000 0.00093 0.00087 2.08876 A7 2.10575 -0.00194 0.00000 -0.00401 -0.00505 2.10070 A8 2.06673 0.00343 0.00000 0.00877 0.00784 2.07457 A9 2.11066 -0.00148 0.00000 -0.00406 -0.00509 2.10557 A10 2.09694 -0.00312 0.00000 -0.00070 -0.00046 2.09648 A11 2.06620 0.00596 0.00000 0.01664 0.01620 2.08240 A12 2.11283 -0.00273 0.00000 -0.01551 -0.01532 2.09751 A13 2.11236 -0.00054 0.00000 -0.00219 -0.00264 2.10972 A14 2.09047 0.00053 0.00000 0.00088 0.00089 2.09135 A15 2.07557 0.00022 0.00000 0.00411 0.00413 2.07971 A16 2.10903 -0.00122 0.00000 0.00157 0.00145 2.11048 A17 2.21499 -0.01080 0.00000 -0.00356 -0.00360 2.21139 A18 1.93240 0.01239 0.00000 0.00675 0.00669 1.93909 A19 2.09934 -0.00635 0.00000 -0.01619 -0.01660 2.08274 A20 2.20713 -0.01885 0.00000 -0.01058 -0.01053 2.19660 A21 1.92520 0.02714 0.00000 0.03392 0.03407 1.95927 A22 1.95904 -0.00095 0.00000 -0.00028 -0.00028 1.95876 A23 1.98708 -0.00217 0.00000 0.00897 0.00898 1.99606 A24 1.82214 -0.00008 0.00000 -0.01609 -0.01608 1.80606 A25 1.61375 0.01898 0.00000 0.00412 0.00912 1.62288 A26 2.83599 -0.03710 0.00000 0.06933 0.06530 2.90129 A27 1.84251 0.00647 0.00000 0.01923 0.01595 1.85846 A28 1.60638 -0.00299 0.00000 -0.06845 -0.06363 1.54275 A29 2.03950 -0.01409 0.00000 -0.02493 -0.02524 2.01426 A30 1.52499 0.01893 0.00000 -0.03430 -0.03856 1.48643 D1 -1.18314 -0.00722 0.00000 -0.08513 -0.08429 -1.26744 D2 0.64508 0.01231 0.00000 -0.24599 -0.24683 0.39825 D3 3.02706 -0.00011 0.00000 -0.06406 -0.06403 2.96302 D4 2.73786 -0.00823 0.00000 -0.07812 -0.07730 2.66056 D5 -1.71710 0.01130 0.00000 -0.23898 -0.23983 -1.95694 D6 0.66488 -0.00112 0.00000 -0.05705 -0.05704 0.60784 D7 3.07505 0.00111 0.00000 0.14032 0.14045 -3.06769 D8 -0.05681 -0.00004 0.00000 0.05746 0.05758 0.00077 D9 0.05391 -0.00071 0.00000 0.16638 0.16639 0.22029 D10 -3.07795 -0.00187 0.00000 0.08352 0.08352 -2.99443 D11 -0.02598 0.00054 0.00000 -0.04962 -0.04968 -0.07566 D12 3.00947 0.00287 0.00000 -0.01844 -0.01863 2.99084 D13 2.99471 0.00234 0.00000 -0.07570 -0.07563 2.91908 D14 -0.25303 0.00467 0.00000 -0.04452 -0.04457 -0.29761 D15 0.07734 -0.00139 0.00000 -0.00848 -0.00831 0.06903 D16 2.94874 0.00238 0.00000 0.01619 0.01624 2.96498 D17 -3.05449 -0.00254 0.00000 -0.09158 -0.09142 3.13728 D18 -0.18309 0.00123 0.00000 -0.06691 -0.06687 -0.24996 D19 -2.92670 -0.00019 0.00000 -0.01072 -0.01089 -2.93759 D20 0.32015 -0.00252 0.00000 -0.04145 -0.04155 0.27860 D21 0.08741 0.00062 0.00000 -0.00804 -0.00823 0.07918 D22 -2.94892 -0.00171 0.00000 -0.03876 -0.03890 -2.98782 D23 -0.06639 -0.00182 0.00000 0.05687 0.05691 -0.00948 D24 2.70191 0.01063 0.00000 0.08862 0.08844 2.79035 D25 2.94651 -0.00102 0.00000 0.06074 0.06070 3.00721 D26 -0.56837 0.01143 0.00000 0.09249 0.09223 -0.47614 D27 -0.01580 0.00232 0.00000 -0.04937 -0.04924 -0.06503 D28 -2.83931 -0.00025 0.00000 -0.06936 -0.06943 -2.90874 D29 -2.92719 0.00213 0.00000 -0.06902 -0.06891 -2.99610 D30 0.53249 -0.00044 0.00000 -0.08901 -0.08910 0.44339 D31 -0.62881 -0.00058 0.00000 0.00459 0.00463 -0.62418 D32 1.43653 -0.00289 0.00000 -0.01022 -0.01018 1.42634 D33 2.26524 0.00149 0.00000 0.02669 0.02666 2.29190 D34 -1.95261 -0.00082 0.00000 0.01188 0.01184 -1.94077 D35 2.58348 -0.01616 0.00000 0.05485 0.05568 2.63916 D36 -0.26270 0.01803 0.00000 0.00011 -0.00044 -0.26314 D37 -1.80015 -0.00141 0.00000 0.07363 0.07307 -1.72708 D38 -0.90055 -0.00974 0.00000 0.07590 0.07692 -0.82363 D39 2.53645 0.02446 0.00000 0.02117 0.02081 2.55726 D40 0.99900 0.00501 0.00000 0.09469 0.09432 1.09332 Item Value Threshold Converged? Maximum Force 0.037103 0.000450 NO RMS Force 0.008266 0.000300 NO Maximum Displacement 0.266952 0.001800 NO RMS Displacement 0.060388 0.001200 NO Predicted change in Energy= 3.193519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.655529 0.072957 0.504576 2 8 0 1.617472 0.162602 1.937627 3 8 0 2.935578 -0.045076 -0.164645 4 6 0 -3.077456 -0.692442 0.039051 5 6 0 -1.881565 -1.399952 -0.152766 6 6 0 -1.847594 1.395412 0.266868 7 6 0 -3.060583 0.692642 0.201362 8 1 0 -4.004686 -1.243211 0.197854 9 1 0 -1.900977 -2.470564 -0.347758 10 1 0 -1.836362 2.438603 0.581405 11 1 0 -3.997943 1.249198 0.208344 12 6 0 -0.682883 -0.697248 -0.177074 13 6 0 -0.651085 0.709774 0.072957 14 6 0 0.687609 -1.275875 -0.157384 15 6 0 0.710382 1.347845 -0.323598 16 1 0 0.749874 -2.183531 0.472912 17 1 0 1.051181 -1.620922 -1.142681 18 1 0 0.162114 2.265881 -0.607140 19 1 0 0.972797 1.282938 -1.408887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436356 0.000000 3 O 1.449247 2.489997 0.000000 4 C 4.817022 5.135956 6.051211 0.000000 5 C 3.887492 4.365156 5.004069 1.402683 0.000000 6 C 3.751967 4.039546 5.013975 2.433844 2.826890 7 C 4.766304 5.017943 6.052449 1.394665 2.427847 8 H 5.819313 6.050767 7.052248 1.090101 2.157578 9 H 4.454740 4.953386 5.413759 2.166896 1.088397 10 H 4.218469 4.352986 5.431083 3.411437 3.908395 11 H 5.782131 5.975282 7.063143 2.155440 3.409905 12 C 2.554611 3.240824 3.676785 2.404311 1.389684 13 C 2.431522 2.987096 3.672929 2.802612 2.452749 14 C 1.787291 2.706092 2.562867 3.815061 2.572173 15 C 1.790115 2.709382 2.630018 4.317638 3.781238 16 H 2.431656 2.898700 3.123583 4.130380 2.816015 17 H 2.438836 3.604156 2.644012 4.393655 3.103185 18 H 2.876650 3.608003 3.637091 4.434417 4.221542 19 H 2.364639 3.587466 2.676615 4.733201 4.113772 6 7 8 9 10 6 C 0.000000 7 C 1.403396 0.000000 8 H 3.408833 2.153804 0.000000 9 H 3.914892 3.413516 2.495932 0.000000 10 H 1.089636 2.165993 4.290046 4.996742 0.000000 11 H 2.156109 1.090159 2.492440 4.306175 2.495254 12 C 2.435747 2.780012 3.387184 2.158132 3.426276 13 C 1.392599 2.412977 3.882832 3.442932 2.156907 14 C 3.707157 4.248847 4.705836 2.857324 4.551218 15 C 2.625671 3.863295 5.405307 4.626016 2.914564 16 H 4.426977 4.781809 4.854451 2.789785 5.297594 17 H 4.414521 4.905673 5.244186 3.173173 5.271633 18 H 2.358078 3.676212 5.506720 5.172769 2.331604 19 H 3.282591 4.382864 5.808474 4.844930 3.631555 11 12 13 14 15 11 H 0.000000 12 C 3.863524 0.000000 13 C 3.392752 1.429419 0.000000 14 C 5.335180 1.487765 2.405818 0.000000 15 C 4.739305 2.478924 1.554986 2.629078 0.000000 16 H 5.864758 2.164327 3.239423 1.106792 3.620304 17 H 5.962928 2.189189 3.131713 1.105465 3.098487 18 H 4.359442 3.111128 1.882895 3.608665 1.106248 19 H 5.227315 2.860031 2.271865 2.862711 1.118448 16 17 18 19 16 H 0.000000 17 H 1.737081 0.000000 18 H 4.616193 4.022995 0.000000 19 H 3.950603 2.917090 1.505384 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 16 0 1.726993 -0.044869 -0.151637 2 8 0 1.802307 -0.304720 -1.562284 3 8 0 2.949238 0.178700 0.594319 4 6 0 -3.036616 0.670437 -0.143855 5 6 0 -1.867850 1.420758 0.052417 6 6 0 -1.768128 -1.403310 -0.025069 7 6 0 -2.990735 -0.723456 -0.137095 8 1 0 -3.955005 1.178802 -0.437871 9 1 0 -1.915107 2.506295 0.115532 10 1 0 -1.719991 -2.475985 -0.210427 11 1 0 -3.918035 -1.296540 -0.148785 12 6 0 -0.666537 0.751326 0.252245 13 6 0 -0.598652 -0.674440 0.175948 14 6 0 0.694362 1.352284 0.267943 15 6 0 0.735028 -1.232105 0.748912 16 1 0 0.795061 2.179839 -0.460068 17 1 0 0.975581 1.819403 1.229592 18 1 0 0.177123 -2.121358 1.097847 19 1 0 0.910887 -1.033351 1.835418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4712694 0.7150033 0.6404606 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3941660786 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012700 0.001727 0.000964 Ang= -1.47 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) = -0.203008168021E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9994 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 16 0.026972802 0.029071721 -0.011571371 2 8 -0.003260678 -0.003254602 0.001766169 3 8 0.001635496 0.001809070 0.002944974 4 6 0.000285244 -0.000171240 0.008138592 5 6 0.001756852 0.000032682 -0.005914904 6 6 0.004103846 -0.000667942 0.008520255 7 6 -0.001185105 0.000873957 -0.002235702 8 1 -0.001605014 0.000307804 -0.007494418 9 1 0.000301868 -0.000598510 0.003063079 10 1 -0.001073880 0.002082535 -0.005834798 11 1 -0.000260689 -0.000460199 0.005745495 12 6 0.000729139 0.001818522 0.016787613 13 6 -0.004908906 -0.011382958 -0.040276157 14 6 -0.004898458 -0.004000737 0.006314439 15 6 -0.056591756 -0.041801039 -0.000689909 16 1 -0.000650581 -0.001525348 -0.000331794 17 1 0.000024263 0.001094951 -0.000725720 18 1 0.038905708 0.034315945 0.023077682 19 1 -0.000280152 -0.007544612 -0.001283525 ------------------------------------------------------------------- Cartesian Forces: Max 0.056591756 RMS 0.014789385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027795563 RMS 0.007300412 Search for a saddle point. Step number 90 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03327 0.00951 0.01692 0.01850 0.02509 Eigenvalues --- 0.02792 0.02994 0.03380 0.03631 0.04701 Eigenvalues --- 0.05911 0.06602 0.07302 0.08269 0.09225 Eigenvalues --- 0.09376 0.10864 0.10945 0.10989 0.12407 Eigenvalues --- 0.13083 0.14037 0.15195 0.15798 0.16265 Eigenvalues --- 0.16682 0.18813 0.22940 0.23183 0.24961 Eigenvalues --- 0.25267 0.25790 0.26266 0.26465 0.26756 Eigenvalues --- 0.27754 0.28149 0.29786 0.34189 0.38196 Eigenvalues --- 0.40095 0.46924 0.48372 0.51744 0.52462 Eigenvalues --- 0.53269 0.54621 0.68509 0.73414 1.10274 Eigenvalues --- 6.50837 Eigenvectors required to have negative eigenvalues: D2 D5 A26 D39 D36 1 0.52385 0.49127 -0.33932 0.23551 0.21726 D14 D9 D13 D10 A27 1 -0.17524 0.17390 -0.15652 0.13594 0.13058 RFO step: Lambda0=1.819936247D-02 Lambda=-1.26439786D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04593608 RMS(Int)= 0.01500047 Iteration 2 RMS(Cart)= 0.00881830 RMS(Int)= 0.00248209 Iteration 3 RMS(Cart)= 0.00048785 RMS(Int)= 0.00242701 Iteration 4 RMS(Cart)= 0.00000383 RMS(Int)= 0.00242701 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00242701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71432 0.00165 0.00000 0.00633 0.00633 2.72065 R2 2.73868 -0.00006 0.00000 0.00038 0.00038 2.73906 R3 3.38283 -0.00947 0.00000 0.00682 0.00682 3.38964 R4 2.65069 0.00047 0.00000 0.00426 0.00450 2.65519 R5 2.63553 -0.00121 0.00000 0.00086 0.00086 2.63639 R6 2.05999 0.00012 0.00000 0.00005 0.00005 2.06004 R7 2.05677 0.00003 0.00000 0.00168 0.00168 2.05845 R8 2.62612 -0.00004 0.00000 -0.00278 -0.00253 2.62359 R9 2.65203 0.00050 0.00000 0.00710 0.00686 2.65889 R10 2.05911 0.00030 0.00000 -0.00224 -0.00224 2.05687 R11 2.63163 0.00120 0.00000 0.00208 0.00184 2.63347 R12 2.06010 0.00003 0.00000 -0.00049 -0.00049 2.05961 R13 2.70121 0.00079 0.00000 -0.02312 -0.02311 2.67810 R14 2.81147 -0.00330 0.00000 -0.00813 -0.00813 2.80334 R15 2.93850 0.00800 0.00000 0.03092 0.03092 2.96942 R16 2.09153 0.00103 0.00000 -0.00227 -0.00227 2.08927 R17 2.08903 0.00031 0.00000 0.00030 0.00030 2.08933 R18 2.09051 0.00328 0.00000 0.01239 0.01239 2.10290 R19 2.11356 0.00162 0.00000 -0.00695 -0.00695 2.10662 A1 2.08196 -0.00130 0.00000 -0.02811 -0.02837 2.05359 A2 1.98574 0.00140 0.00000 0.00835 0.00819 1.99393 A3 1.88674 0.00189 0.00000 -0.01558 -0.01575 1.87099 A4 2.10196 -0.00129 0.00000 0.00206 0.00096 2.10291 A5 2.08319 0.00061 0.00000 0.00304 0.00158 2.08478 A6 2.08876 0.00085 0.00000 0.00710 0.00564 2.09440 A7 2.10070 -0.00057 0.00000 0.00544 0.00397 2.10467 A8 2.07457 0.00161 0.00000 0.00294 0.00226 2.07683 A9 2.10557 -0.00093 0.00000 -0.00256 -0.00402 2.10155 A10 2.09648 -0.00254 0.00000 -0.00018 0.00008 2.09655 A11 2.08240 0.00350 0.00000 -0.01071 -0.01126 2.07114 A12 2.09751 -0.00073 0.00000 0.01238 0.01260 2.11011 A13 2.10972 -0.00073 0.00000 -0.00098 -0.00125 2.10847 A14 2.09135 0.00051 0.00000 0.00049 0.00062 2.09197 A15 2.07971 0.00030 0.00000 0.00076 0.00089 2.08060 A16 2.11048 0.00117 0.00000 -0.00695 -0.00681 2.10367 A17 2.21139 -0.00881 0.00000 0.01057 0.01030 2.22169 A18 1.93909 0.00755 0.00000 0.00142 0.00124 1.94033 A19 2.08274 -0.00402 0.00000 0.01945 0.01920 2.10194 A20 2.19660 -0.02003 0.00000 -0.04362 -0.04394 2.15265 A21 1.95927 0.02580 0.00000 0.03359 0.03374 1.99301 A22 1.95876 -0.00063 0.00000 0.01819 0.01811 1.97687 A23 1.99606 -0.00099 0.00000 -0.00364 -0.00372 1.99234 A24 1.80606 0.00048 0.00000 0.01640 0.01626 1.82232 A25 1.62288 0.01493 0.00000 -0.03212 -0.01989 1.60299 A26 2.90129 -0.02780 0.00000 0.08406 0.07395 2.97524 A27 1.85846 0.00192 0.00000 -0.05964 -0.06552 1.79294 A28 1.54275 -0.00812 0.00000 -0.05588 -0.04298 1.49977 A29 2.01426 -0.00838 0.00000 0.01638 0.01395 2.02822 A30 1.48643 0.02031 0.00000 0.02977 0.02397 1.51040 D1 -1.26744 -0.00185 0.00000 -0.01120 -0.00894 -1.27638 D2 0.39825 0.01288 0.00000 -0.34207 -0.34313 0.05512 D3 2.96302 0.00127 0.00000 -0.00430 -0.00531 2.95771 D4 2.66056 -0.00306 0.00000 0.03588 0.03801 2.69857 D5 -1.95694 0.01167 0.00000 -0.29499 -0.29617 -2.25311 D6 0.60784 0.00006 0.00000 0.04278 0.04164 0.64948 D7 -3.06769 -0.00250 0.00000 -0.13832 -0.13862 3.07688 D8 0.00077 -0.00074 0.00000 -0.04805 -0.04798 -0.04720 D9 0.22029 -0.00391 0.00000 -0.23462 -0.23477 -0.01448 D10 -2.99443 -0.00215 0.00000 -0.14435 -0.14413 -3.13856 D11 -0.07566 0.00185 0.00000 0.08302 0.08306 0.00739 D12 2.99084 0.00298 0.00000 0.08732 0.08725 3.07809 D13 2.91908 0.00325 0.00000 0.17928 0.17940 3.09848 D14 -0.29761 0.00438 0.00000 0.18358 0.18359 -0.11401 D15 0.06903 -0.00249 0.00000 -0.01038 -0.01053 0.05850 D16 2.96498 -0.00187 0.00000 0.01706 0.01687 2.98185 D17 3.13728 -0.00070 0.00000 0.08050 0.08029 -3.06562 D18 -0.24996 -0.00009 0.00000 0.10794 0.10769 -0.14227 D19 -2.93759 -0.00135 0.00000 -0.07246 -0.07265 -3.01024 D20 0.27860 -0.00249 0.00000 -0.07672 -0.07680 0.20179 D21 0.07918 0.00067 0.00000 -0.05801 -0.05808 0.02109 D22 -2.98782 -0.00047 0.00000 -0.06227 -0.06224 -3.05006 D23 -0.00948 -0.00393 0.00000 -0.00018 -0.00028 -0.00976 D24 2.79035 0.00762 0.00000 0.04200 0.04141 2.83176 D25 3.00721 -0.00204 0.00000 0.01336 0.01347 3.02068 D26 -0.47614 0.00950 0.00000 0.05555 0.05516 -0.42098 D27 -0.06503 0.00497 0.00000 0.03434 0.03456 -0.03048 D28 -2.90874 0.00270 0.00000 0.01183 0.01081 -2.89793 D29 -2.99610 0.00647 0.00000 0.00939 0.00981 -2.98629 D30 0.44339 0.00419 0.00000 -0.01312 -0.01394 0.42944 D31 -0.62418 0.00139 0.00000 0.01558 0.01546 -0.60872 D32 1.42634 0.00086 0.00000 0.04752 0.04750 1.47384 D33 2.29190 0.00145 0.00000 0.03960 0.03962 2.33152 D34 -1.94077 0.00092 0.00000 0.07155 0.07167 -1.86910 D35 2.63916 -0.00890 0.00000 0.00982 0.01097 2.65012 D36 -0.26314 0.01849 0.00000 -0.06582 -0.06635 -0.32949 D37 -1.72708 -0.00081 0.00000 -0.07069 -0.07056 -1.79764 D38 -0.82363 -0.00236 0.00000 0.04834 0.04899 -0.77464 D39 2.55726 0.02502 0.00000 -0.02729 -0.02832 2.52893 D40 1.09332 0.00572 0.00000 -0.03217 -0.03254 1.06078 Item Value Threshold Converged? Maximum Force 0.027796 0.000450 NO RMS Force 0.007300 0.000300 NO Maximum Displacement 0.297848 0.001800 NO RMS Displacement 0.054598 0.001200 NO Predicted change in Energy= 5.987968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652530 0.065290 0.469093 2 8 0 1.623168 0.101521 1.908043 3 8 0 2.949520 0.023944 -0.176669 4 6 0 -3.083818 -0.682570 0.024677 5 6 0 -1.888609 -1.402134 -0.142385 6 6 0 -1.836258 1.396569 0.264423 7 6 0 -3.056632 0.697147 0.229618 8 1 0 -4.033646 -1.217320 0.040239 9 1 0 -1.903913 -2.486709 -0.242402 10 1 0 -1.817014 2.447909 0.545551 11 1 0 -3.990982 1.254022 0.298652 12 6 0 -0.684058 -0.711959 -0.157139 13 6 0 -0.653372 0.687461 0.064445 14 6 0 0.682563 -1.288491 -0.132100 15 6 0 0.708527 1.370551 -0.319952 16 1 0 0.757667 -2.207697 0.477616 17 1 0 1.066714 -1.585075 -1.125513 18 1 0 0.091464 2.240469 -0.637465 19 1 0 1.017549 1.286102 -1.387704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439706 0.000000 3 O 1.449449 2.472095 0.000000 4 C 4.815578 5.130066 6.077900 0.000000 5 C 3.881611 4.335644 5.044044 1.405064 0.000000 6 C 3.739764 4.043051 4.998233 2.436535 2.828599 7 C 4.757394 5.007236 6.057404 1.395120 2.430977 8 H 5.844793 6.101440 7.095943 1.090125 2.160715 9 H 4.434773 4.874797 5.464752 2.172194 1.089284 10 H 4.209567 4.381412 5.396022 3.417016 3.911677 11 H 5.769866 5.952904 7.064672 2.156014 3.416086 12 C 2.540851 3.201565 3.707402 2.406817 1.388346 13 C 2.422400 2.987442 3.671407 2.790275 2.436185 14 C 1.770591 2.641790 2.619841 3.818029 2.573703 15 C 1.793722 2.722309 2.618383 4.326194 3.803214 16 H 2.442811 2.850912 3.195705 4.157905 2.834804 17 H 2.368471 3.515211 2.652208 4.400496 3.119927 18 H 2.897033 3.660714 3.646067 4.366348 4.175446 19 H 2.311120 3.554146 2.606177 4.763580 4.150083 6 7 8 9 10 6 C 0.000000 7 C 1.407024 0.000000 8 H 3.422161 2.157685 0.000000 9 H 3.916797 3.418846 2.495396 0.000000 10 H 1.088448 2.168325 4.313085 4.997887 0.000000 11 H 2.159705 1.089901 2.485181 4.317599 2.492481 12 C 2.439502 2.786445 3.393242 2.155238 3.429597 13 C 1.393572 2.408949 3.880081 3.425400 2.164417 14 C 3.702869 4.249139 4.719894 2.852674 4.546184 15 C 2.611150 3.864185 5.414335 4.659326 2.878915 16 H 4.445743 4.800886 4.912111 2.771332 5.320552 17 H 4.387410 4.903764 5.244797 3.227608 5.231950 18 H 2.289471 3.611673 5.425137 5.146242 2.254960 19 H 3.299384 4.422844 5.815558 4.907215 3.622432 11 12 13 14 15 11 H 0.000000 12 C 3.874090 0.000000 13 C 3.393447 1.417187 0.000000 14 C 5.337784 1.483465 2.393270 0.000000 15 C 4.741481 2.510508 1.571351 2.665796 0.000000 16 H 5.879217 2.172261 3.247104 1.105592 3.666387 17 H 5.972353 2.182952 3.088546 1.105623 3.084308 18 H 4.302994 3.090142 1.859917 3.613634 1.112807 19 H 5.284903 2.898621 2.293269 2.883971 1.114773 16 17 18 19 16 H 0.000000 17 H 1.747338 0.000000 18 H 4.633941 3.977950 0.000000 19 H 3.969079 2.883543 1.526862 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 16 0 1.720292 -0.029017 -0.134836 2 8 0 1.795614 -0.191758 -1.563330 3 8 0 2.966474 0.094750 0.594969 4 6 0 -3.045609 0.659758 -0.095321 5 6 0 -1.875604 1.415019 0.091431 6 6 0 -1.755568 -1.406949 -0.060440 7 6 0 -2.984742 -0.731785 -0.174456 8 1 0 -3.999069 1.171931 -0.225581 9 1 0 -1.912981 2.503660 0.093380 10 1 0 -1.701613 -2.478278 -0.244999 11 1 0 -3.903921 -1.311193 -0.259782 12 6 0 -0.665922 0.753089 0.252742 13 6 0 -0.600090 -0.659466 0.159070 14 6 0 0.690891 1.352503 0.273487 15 6 0 0.739672 -1.278800 0.698150 16 1 0 0.797294 2.216077 -0.408606 17 1 0 0.998057 1.742625 1.261342 18 1 0 0.113246 -2.129755 1.047155 19 1 0 0.969445 -1.094948 1.773381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4882586 0.7153620 0.6398551 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5464085420 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.018786 -0.000694 -0.000570 Ang= -2.16 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) = -0.126936056260E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9996 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 16 0.033135682 0.039468452 0.015123808 2 8 -0.003197010 -0.001192503 0.000810927 3 8 -0.002333091 -0.003409463 -0.002429502 4 6 0.001094860 -0.000518231 0.001920083 5 6 -0.001266092 -0.002036693 0.000878421 6 6 -0.001767173 -0.006356475 0.009627665 7 6 0.001231523 0.001741182 -0.003671564 8 1 -0.000027725 0.000322740 -0.001841433 9 1 -0.000632821 0.000456316 -0.001186092 10 1 -0.000450124 0.001594154 -0.004395205 11 1 0.000036637 -0.000356783 0.003718308 12 6 -0.001189002 -0.002131455 0.014582277 13 6 -0.001081191 0.005135312 -0.037504572 14 6 0.001823183 -0.003490473 -0.006958521 15 6 -0.060620923 -0.056902386 -0.005099499 16 1 -0.000521966 -0.000290878 0.001062584 17 1 -0.002851078 -0.004876258 -0.003332581 18 1 0.040964745 0.036637091 0.022897680 19 1 -0.002348432 -0.003793648 -0.004202785 ------------------------------------------------------------------- Cartesian Forces: Max 0.060620923 RMS 0.016442024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024987307 RMS 0.007001777 Search for a saddle point. Step number 91 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01510 0.01019 0.01760 0.01858 0.02441 Eigenvalues --- 0.02813 0.03011 0.03401 0.03430 0.04664 Eigenvalues --- 0.05785 0.06884 0.07080 0.07991 0.09192 Eigenvalues --- 0.09336 0.10437 0.10907 0.11000 0.11040 Eigenvalues --- 0.13196 0.14005 0.15152 0.15763 0.16254 Eigenvalues --- 0.16642 0.19268 0.22793 0.23188 0.24910 Eigenvalues --- 0.25254 0.25793 0.26272 0.26469 0.26769 Eigenvalues --- 0.27766 0.28154 0.29605 0.34190 0.37843 Eigenvalues --- 0.40149 0.46956 0.48362 0.51710 0.52438 Eigenvalues --- 0.53284 0.54625 0.68410 0.72283 1.12188 Eigenvalues --- 6.49112 Eigenvectors required to have negative eigenvalues: D5 D2 D36 A26 D14 1 -0.60207 -0.53561 -0.24585 0.21314 0.18457 D39 D13 D9 D12 A30 1 -0.15865 0.13623 -0.12797 0.11577 -0.11324 RFO step: Lambda0=9.622696228D-03 Lambda=-1.90199857D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08605340 RMS(Int)= 0.02797739 Iteration 2 RMS(Cart)= 0.02193483 RMS(Int)= 0.00246354 Iteration 3 RMS(Cart)= 0.00064547 RMS(Int)= 0.00240288 Iteration 4 RMS(Cart)= 0.00000560 RMS(Int)= 0.00240288 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00240288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72065 0.00085 0.00000 0.00354 0.00354 2.72419 R2 2.73906 -0.00091 0.00000 -0.00762 -0.00762 2.73144 R3 3.38964 -0.00490 0.00000 -0.00655 -0.00655 3.38309 R4 2.65519 -0.00298 0.00000 0.00211 0.00148 2.65666 R5 2.63639 -0.00341 0.00000 -0.00586 -0.00652 2.62987 R6 2.06004 -0.00016 0.00000 -0.00094 -0.00094 2.05910 R7 2.05845 -0.00034 0.00000 -0.00327 -0.00327 2.05518 R8 2.62359 0.00293 0.00000 0.00056 0.00047 2.62406 R9 2.65889 -0.00326 0.00000 -0.00225 -0.00216 2.65673 R10 2.05687 0.00040 0.00000 0.00712 0.00712 2.06399 R11 2.63347 0.00191 0.00000 -0.01290 -0.01214 2.62133 R12 2.05961 0.00002 0.00000 0.00002 0.00002 2.05964 R13 2.67810 0.01512 0.00000 0.03269 0.03321 2.71131 R14 2.80334 0.00178 0.00000 0.00851 0.00851 2.81185 R15 2.96942 0.00292 0.00000 0.01527 0.01527 2.98470 R16 2.08927 0.00079 0.00000 0.00715 0.00715 2.09641 R17 2.08933 0.00331 0.00000 0.00790 0.00790 2.09722 R18 2.10290 -0.00061 0.00000 0.01271 0.01271 2.11561 R19 2.10662 0.00366 0.00000 0.03186 0.03186 2.13847 A1 2.05359 0.00260 0.00000 0.06811 0.06636 2.11995 A2 1.99393 -0.00084 0.00000 -0.01315 -0.01435 1.97957 A3 1.87099 0.00298 0.00000 0.03732 0.03608 1.90706 A4 2.10291 -0.00018 0.00000 -0.00215 -0.00379 2.09912 A5 2.08478 0.00008 0.00000 0.00491 0.00543 2.09020 A6 2.09440 0.00016 0.00000 -0.00113 -0.00062 2.09378 A7 2.10467 -0.00221 0.00000 -0.00351 -0.00342 2.10126 A8 2.07683 0.00338 0.00000 -0.00635 -0.00761 2.06922 A9 2.10155 -0.00114 0.00000 0.00909 0.00916 2.11071 A10 2.09655 -0.00384 0.00000 -0.02032 -0.02151 2.07505 A11 2.07114 0.00685 0.00000 0.02456 0.02502 2.09616 A12 2.11011 -0.00301 0.00000 0.00170 0.00074 2.11085 A13 2.10847 0.00039 0.00000 -0.00008 -0.00084 2.10763 A14 2.09197 -0.00002 0.00000 0.00193 0.00188 2.09385 A15 2.08060 -0.00025 0.00000 0.00097 0.00087 2.08147 A16 2.10367 -0.00189 0.00000 0.01943 0.01934 2.12301 A17 2.22169 -0.01425 0.00000 -0.05089 -0.05133 2.17037 A18 1.94033 0.01675 0.00000 0.04059 0.04006 1.98039 A19 2.10194 -0.00856 0.00000 -0.03388 -0.03898 2.06296 A20 2.15265 -0.00994 0.00000 0.09508 0.08904 2.24170 A21 1.99301 0.01988 0.00000 -0.01054 -0.01770 1.97531 A22 1.97687 -0.00142 0.00000 -0.01429 -0.01460 1.96227 A23 1.99234 -0.00482 0.00000 -0.03099 -0.03130 1.96104 A24 1.82232 0.00015 0.00000 -0.00078 -0.00137 1.82095 A25 1.60299 0.00877 0.00000 0.01422 0.00863 1.61161 A26 2.97524 -0.02499 0.00000 -0.05137 -0.05616 2.91908 A27 1.79294 0.01180 0.00000 0.04743 0.04643 1.83937 A28 1.49977 -0.01104 0.00000 -0.06961 -0.07677 1.42300 A29 2.02822 -0.01276 0.00000 -0.10689 -0.10605 1.92216 A30 1.51040 0.01207 0.00000 0.01682 0.01249 1.52290 D1 -1.27638 -0.00782 0.00000 -0.01687 -0.01758 -1.29396 D2 0.05512 0.01286 0.00000 -0.28872 -0.28734 -0.23222 D3 2.95771 0.00121 0.00000 0.08281 0.08331 3.04102 D4 2.69857 -0.01336 0.00000 -0.13277 -0.13426 2.56432 D5 -2.25311 0.00733 0.00000 -0.40462 -0.40403 -2.65714 D6 0.64948 -0.00432 0.00000 -0.03309 -0.03337 0.61611 D7 3.07688 0.00257 0.00000 -0.09494 -0.09501 2.98187 D8 -0.04720 0.00027 0.00000 -0.04430 -0.04524 -0.09245 D9 -0.01448 0.00120 0.00000 -0.13224 -0.13187 -0.14634 D10 -3.13856 -0.00110 0.00000 -0.08160 -0.08210 3.06252 D11 0.00739 -0.00067 0.00000 0.08562 0.08552 0.09291 D12 3.07809 0.00135 0.00000 0.13224 0.13336 -3.07174 D13 3.09848 0.00070 0.00000 0.12330 0.12262 -3.06208 D14 -0.11401 0.00273 0.00000 0.16992 0.17046 0.05645 D15 0.05850 0.00012 0.00000 -0.06403 -0.06324 -0.00474 D16 2.98185 0.00596 0.00000 -0.00227 -0.00176 2.98009 D17 -3.06562 -0.00217 0.00000 -0.01335 -0.01306 -3.07868 D18 -0.14227 0.00367 0.00000 0.04841 0.04842 -0.09385 D19 -3.01024 0.00083 0.00000 -0.07604 -0.07346 -3.08370 D20 0.20179 -0.00119 0.00000 -0.12239 -0.12101 0.08079 D21 0.02109 0.00059 0.00000 -0.01521 -0.01373 0.00736 D22 -3.05006 -0.00143 0.00000 -0.06157 -0.06128 -3.11134 D23 -0.00976 -0.00010 0.00000 -0.09355 -0.09189 -0.10166 D24 2.83176 0.00893 0.00000 0.11267 0.11560 2.94736 D25 3.02068 -0.00039 0.00000 -0.03366 -0.03233 2.98835 D26 -0.42098 0.00864 0.00000 0.17255 0.17516 -0.24582 D27 -0.03048 -0.00013 0.00000 0.13476 0.13217 0.10169 D28 -2.89793 -0.00399 0.00000 -0.07159 -0.06313 -2.96105 D29 -2.98629 -0.00182 0.00000 0.09266 0.08737 -2.89892 D30 0.42944 -0.00568 0.00000 -0.11369 -0.10792 0.32152 D31 -0.60872 -0.00241 0.00000 -0.00781 -0.00802 -0.61674 D32 1.47384 -0.00688 0.00000 -0.04273 -0.04248 1.43136 D33 2.33152 0.00141 0.00000 0.04817 0.04792 2.37944 D34 -1.86910 -0.00306 0.00000 0.01324 0.01345 -1.85565 D35 2.65012 -0.01916 0.00000 -0.17498 -0.17374 2.47638 D36 -0.32949 0.00612 0.00000 -0.13501 -0.13964 -0.46913 D37 -1.79764 -0.00343 0.00000 -0.13198 -0.13595 -1.93359 D38 -0.77464 -0.01473 0.00000 0.01454 0.02068 -0.75396 D39 2.52893 0.01055 0.00000 0.05450 0.05478 2.58371 D40 1.06078 0.00100 0.00000 0.05754 0.05847 1.11926 Item Value Threshold Converged? Maximum Force 0.024987 0.000450 NO RMS Force 0.007002 0.000300 NO Maximum Displacement 0.373919 0.001800 NO RMS Displacement 0.085289 0.001200 NO Predicted change in Energy=-4.876517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629353 0.109261 0.547785 2 8 0 1.514616 0.230728 1.979647 3 8 0 2.903014 -0.139808 -0.088598 4 6 0 -3.058041 -0.691868 0.021418 5 6 0 -1.852551 -1.390701 -0.165204 6 6 0 -1.838088 1.397750 0.265703 7 6 0 -3.043107 0.673921 0.288143 8 1 0 -4.006432 -1.225813 -0.030988 9 1 0 -1.849729 -2.476568 -0.225715 10 1 0 -1.853484 2.456622 0.533079 11 1 0 -3.975651 1.198183 0.496521 12 6 0 -0.665010 -0.671393 -0.188322 13 6 0 -0.645796 0.754810 -0.033035 14 6 0 0.689711 -1.286778 -0.179057 15 6 0 0.763323 1.395381 -0.347145 16 1 0 0.731736 -2.208475 0.436912 17 1 0 1.010587 -1.616425 -1.189024 18 1 0 0.117042 2.244486 -0.685818 19 1 0 1.029908 1.235720 -1.435276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441578 0.000000 3 O 1.445417 2.518448 0.000000 4 C 4.784406 5.059154 5.987575 0.000000 5 C 3.857706 4.308971 4.917927 1.405846 0.000000 6 C 3.709842 3.942102 4.996765 2.431967 2.821586 7 C 4.713613 4.881644 6.013356 1.391670 2.426028 8 H 5.820608 6.053605 6.994510 1.089628 2.164348 9 H 4.403275 4.848906 5.297907 2.169389 1.087556 10 H 4.200057 4.288504 5.454558 3.409654 3.910178 11 H 5.710031 5.768766 7.031971 2.154071 3.412880 12 C 2.532859 3.203854 3.608784 2.402292 1.388594 13 C 2.435239 2.998821 3.660257 2.813320 2.465146 14 C 1.833072 2.764651 2.494480 3.799968 2.544423 15 C 1.790256 2.708288 2.646117 4.369814 3.825984 16 H 2.487953 2.990425 3.044666 4.103065 2.776659 17 H 2.525346 3.702228 2.640571 4.344388 3.049052 18 H 2.892758 3.621207 3.715261 4.382181 4.167124 19 H 2.358129 3.592582 2.685916 4.748566 4.101187 6 7 8 9 10 6 C 0.000000 7 C 1.405881 0.000000 8 H 3.416551 2.153794 0.000000 9 H 3.905377 3.407901 2.500735 0.000000 10 H 1.092216 2.157132 4.302753 4.991207 0.000000 11 H 2.159231 1.089912 2.480921 4.306386 2.467508 12 C 2.421488 2.773488 3.390757 2.159540 3.423064 13 C 1.387147 2.420083 3.900865 3.453750 2.162212 14 C 3.714064 4.242234 4.698872 2.804734 4.581268 15 C 2.672626 3.925940 5.451713 4.672770 2.957821 16 H 4.431497 4.751819 4.861562 2.678602 5.334392 17 H 4.395046 4.884685 5.163729 3.138346 5.268610 18 H 2.333429 3.660849 5.429071 5.135001 2.326733 19 H 3.338410 4.458165 5.778917 4.851436 3.698509 11 12 13 14 15 11 H 0.000000 12 C 3.863246 0.000000 13 C 3.400727 1.434761 0.000000 14 C 5.328887 1.487969 2.443969 0.000000 15 C 4.817523 2.517323 1.579434 2.688429 0.000000 16 H 5.811055 2.168971 3.301439 1.109373 3.688295 17 H 5.968722 2.168436 3.114911 1.109802 3.137017 18 H 4.386663 3.059650 1.796435 3.613112 1.119534 19 H 5.365525 2.839845 2.237305 2.838453 1.131630 16 17 18 19 16 H 0.000000 17 H 1.752697 0.000000 18 H 4.633274 3.994780 0.000000 19 H 3.931471 2.862821 1.553260 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 16 0 1.710954 -0.079841 -0.173407 2 8 0 1.715569 -0.414704 -1.575545 3 8 0 2.925052 0.291117 0.517669 4 6 0 -3.012971 0.678017 -0.146590 5 6 0 -1.835213 1.425420 0.028553 6 6 0 -1.752462 -1.394945 0.021971 7 6 0 -2.960048 -0.711459 -0.204051 8 1 0 -3.968710 1.190990 -0.250079 9 1 0 -1.850206 2.508030 -0.073956 10 1 0 -1.733341 -2.481797 -0.084433 11 1 0 -3.866078 -1.282957 -0.405069 12 6 0 -0.645153 0.746087 0.253180 13 6 0 -0.596397 -0.686516 0.314921 14 6 0 0.698386 1.385550 0.259589 15 6 0 0.789662 -1.239613 0.832160 16 1 0 0.779924 2.206614 -0.481972 17 1 0 0.931366 1.868698 1.231160 18 1 0 0.127851 -2.044424 1.241599 19 1 0 0.964133 -0.914253 1.901873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4014818 0.7274087 0.6499274 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4287941541 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.037488 -0.002685 0.000659 Ang= 4.31 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) = -0.626438112607E-02 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.021671325 0.008784088 -0.017642921 2 8 -0.001721934 -0.003170444 -0.005919702 3 8 0.008270445 0.010298245 0.006553285 4 6 -0.001304189 -0.000216621 -0.000200048 5 6 -0.000404549 0.003591735 0.003419109 6 6 0.002849313 0.005832647 0.003739318 7 6 -0.000721969 -0.000413034 -0.002287766 8 1 0.000123126 -0.000740399 0.001419264 9 1 -0.000143500 0.000048455 -0.003090391 10 1 0.000422636 0.000346627 -0.002830740 11 1 0.000208856 0.000144949 0.000514247 12 6 -0.000911593 0.000039498 0.005514385 13 6 0.001701333 -0.025908529 -0.017126073 14 6 -0.012868853 0.011670113 0.014378399 15 6 -0.071725583 -0.055998642 -0.015849328 16 1 0.001955936 0.002667663 -0.002114065 17 1 0.004714153 0.004297234 0.005226564 18 1 0.044410456 0.039574078 0.020968097 19 1 0.003474591 -0.000847661 0.005328364 ------------------------------------------------------------------- Cartesian Forces: Max 0.071725583 RMS 0.016423354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029870578 RMS 0.008415567 Search for a saddle point. Step number 92 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02272 0.01156 0.01782 0.02081 0.02520 Eigenvalues --- 0.02809 0.03014 0.03273 0.03453 0.04695 Eigenvalues --- 0.05712 0.06830 0.07361 0.07990 0.09293 Eigenvalues --- 0.09818 0.10642 0.10920 0.11020 0.11067 Eigenvalues --- 0.13497 0.14328 0.15225 0.15798 0.16249 Eigenvalues --- 0.16694 0.20648 0.22741 0.23667 0.24883 Eigenvalues --- 0.25253 0.25779 0.26291 0.26486 0.26850 Eigenvalues --- 0.27821 0.28154 0.29591 0.34348 0.37397 Eigenvalues --- 0.40154 0.46977 0.48299 0.51714 0.52390 Eigenvalues --- 0.53287 0.54585 0.68357 0.71749 1.15858 Eigenvalues --- 6.66985 Eigenvectors required to have negative eigenvalues: D2 D5 D36 A26 D14 1 -0.56759 -0.56030 -0.24252 0.23319 0.17825 D39 A30 D20 D13 D26 1 -0.16554 -0.13171 -0.12907 0.12353 0.11585 RFO step: Lambda0=3.012979768D-03 Lambda=-1.08952770D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05086380 RMS(Int)= 0.01085516 Iteration 2 RMS(Cart)= 0.02274580 RMS(Int)= 0.00164388 Iteration 3 RMS(Cart)= 0.00045288 RMS(Int)= 0.00149633 Iteration 4 RMS(Cart)= 0.00000636 RMS(Int)= 0.00149633 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00149633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72419 -0.00601 0.00000 -0.00817 -0.00817 2.71602 R2 2.73144 0.00263 0.00000 0.00954 0.00954 2.74098 R3 3.38309 -0.00628 0.00000 -0.02161 -0.02161 3.36149 R4 2.65666 0.00103 0.00000 -0.00352 -0.00364 2.65302 R5 2.62987 0.00251 0.00000 0.00833 0.00832 2.63819 R6 2.05910 0.00019 0.00000 0.00030 0.00030 2.05939 R7 2.05518 0.00012 0.00000 0.00064 0.00064 2.05582 R8 2.62406 -0.00187 0.00000 0.00495 0.00484 2.62890 R9 2.65673 0.00253 0.00000 -0.00053 -0.00042 2.65631 R10 2.06399 -0.00036 0.00000 -0.00492 -0.00492 2.05907 R11 2.62133 -0.00035 0.00000 0.01146 0.01159 2.63292 R12 2.05964 -0.00001 0.00000 -0.00059 -0.00059 2.05904 R13 2.71131 -0.02604 0.00000 -0.04381 -0.04381 2.66750 R14 2.81185 -0.01324 0.00000 -0.02545 -0.02545 2.78640 R15 2.98470 0.00466 0.00000 0.01571 0.01571 3.00041 R16 2.09641 -0.00332 0.00000 -0.00694 -0.00694 2.08947 R17 2.09722 -0.00467 0.00000 -0.00797 -0.00797 2.08926 R18 2.11561 -0.00197 0.00000 -0.00224 -0.00224 2.11337 R19 2.13847 -0.00419 0.00000 -0.01043 -0.01043 2.12804 A1 2.11995 -0.00274 0.00000 -0.05446 -0.05580 2.06414 A2 1.97957 0.00072 0.00000 0.02050 0.01968 1.99925 A3 1.90706 -0.00480 0.00000 -0.03774 -0.03862 1.86844 A4 2.09912 -0.00261 0.00000 0.00201 0.00198 2.10110 A5 2.09020 0.00086 0.00000 -0.00398 -0.00400 2.08620 A6 2.09378 0.00172 0.00000 0.00212 0.00210 2.09589 A7 2.10126 0.00171 0.00000 0.00023 0.00033 2.10159 A8 2.06922 -0.00386 0.00000 0.00162 0.00146 2.07068 A9 2.11071 0.00202 0.00000 -0.00177 -0.00171 2.10900 A10 2.07505 0.00283 0.00000 0.01254 0.01198 2.08702 A11 2.09616 -0.00379 0.00000 -0.02194 -0.02203 2.07413 A12 2.11085 0.00112 0.00000 0.01174 0.01118 2.12203 A13 2.10763 -0.00072 0.00000 -0.00148 -0.00144 2.10620 A14 2.09385 0.00066 0.00000 0.00172 0.00152 2.09537 A15 2.08147 0.00007 0.00000 0.00032 0.00013 2.08160 A16 2.12301 0.00749 0.00000 -0.01208 -0.01232 2.11069 A17 2.17037 0.02155 0.00000 0.06020 0.06014 2.23050 A18 1.98039 -0.02987 0.00000 -0.04367 -0.04391 1.93648 A19 2.06296 0.00284 0.00000 0.02983 0.02997 2.09293 A20 2.24170 -0.00840 0.00000 -0.07765 -0.07776 2.16393 A21 1.97531 0.00593 0.00000 0.04880 0.04873 2.02404 A22 1.96227 0.00350 0.00000 0.02209 0.02182 1.98409 A23 1.96104 0.00893 0.00000 0.03927 0.03901 2.00005 A24 1.82095 -0.00165 0.00000 -0.02570 -0.02617 1.79478 A25 1.61161 0.00970 0.00000 0.01496 0.02321 1.63482 A26 2.91908 0.01356 0.00000 0.09246 0.09232 3.01140 A27 1.83937 -0.01897 0.00000 -0.07017 -0.07031 1.76906 A28 1.42300 -0.00207 0.00000 -0.00876 -0.00001 1.42298 A29 1.92216 0.00619 0.00000 0.07571 0.07564 1.99780 A30 1.52290 0.00584 0.00000 -0.02494 -0.02421 1.49868 D1 -1.29396 0.00378 0.00000 -0.04243 -0.04145 -1.33540 D2 -0.23222 0.00920 0.00000 -0.23580 -0.23618 -0.46840 D3 3.04102 -0.00284 0.00000 -0.11574 -0.11537 2.92565 D4 2.56432 0.01223 0.00000 0.05815 0.05848 2.62280 D5 -2.65714 0.01765 0.00000 -0.13523 -0.13625 -2.79339 D6 0.61611 0.00561 0.00000 -0.01516 -0.01544 0.60067 D7 2.98187 -0.00354 0.00000 0.00686 0.00724 2.98911 D8 -0.09245 -0.00146 0.00000 0.00569 0.00598 -0.08647 D9 -0.14634 -0.00088 0.00000 -0.00592 -0.00576 -0.15210 D10 3.06252 0.00121 0.00000 -0.00709 -0.00702 3.05550 D11 0.09291 0.00123 0.00000 0.01050 0.01042 0.10333 D12 -3.07174 0.00170 0.00000 0.03881 0.03858 -3.03316 D13 -3.06208 -0.00145 0.00000 0.02326 0.02344 -3.03864 D14 0.05645 -0.00098 0.00000 0.05156 0.05160 0.10805 D15 -0.00474 -0.00225 0.00000 -0.02567 -0.02563 -0.03037 D16 2.98009 -0.01171 0.00000 0.00722 0.00790 2.98799 D17 -3.07868 -0.00014 0.00000 -0.02693 -0.02698 -3.10566 D18 -0.09385 -0.00959 0.00000 0.00596 0.00655 -0.08730 D19 -3.08370 -0.00147 0.00000 -0.06109 -0.06131 3.13818 D20 0.08079 -0.00195 0.00000 -0.08922 -0.08927 -0.00848 D21 0.00736 0.00225 0.00000 -0.00818 -0.00849 -0.00113 D22 -3.11134 0.00178 0.00000 -0.03631 -0.03645 3.13540 D23 -0.10166 -0.00598 0.00000 -0.01315 -0.01309 -0.11475 D24 2.94736 -0.00028 0.00000 0.00418 0.00403 2.95139 D25 2.98835 -0.00213 0.00000 0.04085 0.04083 3.02917 D26 -0.24582 0.00357 0.00000 0.05819 0.05795 -0.18787 D27 0.10169 0.00631 0.00000 0.03062 0.03065 0.13234 D28 -2.96105 0.00219 0.00000 0.02238 0.02139 -2.93966 D29 -2.89892 0.01087 0.00000 -0.00744 -0.00613 -2.90505 D30 0.32152 0.00675 0.00000 -0.01568 -0.01540 0.30612 D31 -0.61674 0.00221 0.00000 -0.01959 -0.01983 -0.63657 D32 1.43136 0.00852 0.00000 -0.01083 -0.01070 1.42066 D33 2.37944 -0.00397 0.00000 0.01257 0.01244 2.39188 D34 -1.85565 0.00234 0.00000 0.02133 0.02156 -1.83408 D35 2.47638 0.02107 0.00000 0.05292 0.04955 2.52593 D36 -0.46913 0.00982 0.00000 -0.04943 -0.04629 -0.51542 D37 -1.93359 0.00547 0.00000 -0.00479 -0.00431 -1.93790 D38 -0.75396 0.02644 0.00000 0.06910 0.06556 -0.68840 D39 2.58371 0.01519 0.00000 -0.03325 -0.03029 2.55343 D40 1.11926 0.01084 0.00000 0.01139 0.01170 1.13095 Item Value Threshold Converged? Maximum Force 0.029871 0.000450 NO RMS Force 0.008416 0.000300 NO Maximum Displacement 0.325627 0.001800 NO RMS Displacement 0.072628 0.001200 NO Predicted change in Energy=-3.963901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.667217 0.095010 0.493717 2 8 0 1.637596 0.140868 1.929936 3 8 0 2.957931 0.032506 -0.165070 4 6 0 -3.094389 -0.682082 0.002243 5 6 0 -1.903753 -1.407404 -0.162912 6 6 0 -1.835659 1.385171 0.265546 7 6 0 -3.055432 0.686634 0.274476 8 1 0 -4.052093 -1.195055 -0.083153 9 1 0 -1.925400 -2.492782 -0.233616 10 1 0 -1.826375 2.453947 0.477401 11 1 0 -3.975525 1.224272 0.501631 12 6 0 -0.695840 -0.717348 -0.153693 13 6 0 -0.663674 0.687393 -0.018697 14 6 0 0.666593 -1.280685 -0.129642 15 6 0 0.735015 1.381631 -0.306168 16 1 0 0.757645 -2.196685 0.482918 17 1 0 1.047655 -1.605544 -1.115331 18 1 0 0.066837 2.192624 -0.688957 19 1 0 1.093052 1.286561 -1.369604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437256 0.000000 3 O 1.450466 2.478726 0.000000 4 C 4.849568 5.175416 6.096656 0.000000 5 C 3.929406 4.395260 5.070435 1.403917 0.000000 6 C 3.739882 4.047466 4.999364 2.434597 2.826073 7 C 4.764609 5.006288 6.064785 1.396071 2.429542 8 H 5.891312 6.181406 7.117166 1.089785 2.160283 9 H 4.486934 4.930721 5.498063 2.168132 1.087893 10 H 4.215452 4.411268 5.400531 3.415892 3.914847 11 H 5.754635 5.892448 7.066654 2.158698 3.414612 12 C 2.581299 3.243913 3.729940 2.403871 1.391156 13 C 2.458971 3.064589 3.683249 2.790032 2.438600 14 C 1.811729 2.684311 2.641204 3.810604 2.573682 15 C 1.778822 2.711882 2.604112 4.361005 3.842178 16 H 2.465625 2.886578 3.198506 4.166922 2.850105 17 H 2.421730 3.559724 2.689862 4.388426 3.107598 18 H 2.891353 3.679074 3.646779 4.328400 4.137650 19 H 2.285044 3.534983 2.549771 4.826197 4.206470 6 7 8 9 10 6 C 0.000000 7 C 1.405659 0.000000 8 H 3.419318 2.159163 0.000000 9 H 3.910976 3.412304 2.495909 0.000000 10 H 1.089611 2.162210 4.310830 4.998548 0.000000 11 H 2.158853 1.089598 2.490176 4.308142 2.476193 12 C 2.428072 2.778879 3.390813 2.161104 3.425420 13 C 1.393283 2.409659 3.876745 3.428068 2.172257 14 C 3.677530 4.229317 4.719692 2.863287 4.531100 15 C 2.633484 3.897135 5.441089 4.700441 2.885232 16 H 4.427434 4.785033 4.945431 2.792817 5.320299 17 H 4.377750 4.901119 5.219322 3.225472 5.222673 18 H 2.276521 3.597884 5.367397 5.111689 2.238958 19 H 3.355710 4.502536 5.855415 4.968395 3.646543 11 12 13 14 15 11 H 0.000000 12 C 3.867256 0.000000 13 C 3.395193 1.411579 0.000000 14 C 5.312492 1.474500 2.378077 0.000000 15 C 4.781892 2.544859 1.587746 2.669039 0.000000 16 H 5.840051 2.169409 3.254178 1.105702 3.664357 17 H 5.987884 2.180233 3.064117 1.105587 3.110579 18 H 4.323874 3.055506 1.802391 3.568812 1.118347 19 H 5.403320 2.948596 2.295656 2.882728 1.126110 16 17 18 19 16 H 0.000000 17 H 1.728570 0.000000 18 H 4.595274 3.945869 0.000000 19 H 3.959462 2.903616 1.528839 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 16 0 1.735465 -0.035549 -0.146448 2 8 0 1.817338 -0.230579 -1.568055 3 8 0 2.969877 0.136305 0.595537 4 6 0 -3.067318 0.634290 -0.092568 5 6 0 -1.910884 1.410802 0.082563 6 6 0 -1.742153 -1.407451 -0.042611 7 6 0 -2.974275 -0.753267 -0.215223 8 1 0 -4.040951 1.122201 -0.132712 9 1 0 -1.964303 2.496408 0.036544 10 1 0 -1.690622 -2.491545 -0.139232 11 1 0 -3.860852 -1.340887 -0.451671 12 6 0 -0.689395 0.762789 0.235407 13 6 0 -0.612783 -0.646610 0.252147 14 6 0 0.656748 1.364246 0.252683 15 6 0 0.776183 -1.261956 0.713734 16 1 0 0.772250 2.214464 -0.444717 17 1 0 0.952979 1.801386 1.224012 18 1 0 0.100518 -2.050143 1.129593 19 1 0 1.049084 -1.045957 1.784712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4750124 0.7081391 0.6351027 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9072654210 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.027888 0.003113 -0.004570 Ang= -3.26 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) = -0.715979136720E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.019172299 0.027617894 0.006541087 2 8 -0.003150283 -0.002755468 0.000736235 3 8 -0.003058169 -0.003473894 -0.000466644 4 6 -0.000002280 0.000377505 -0.000694687 5 6 0.000389240 0.000086288 0.004142878 6 6 -0.002680210 -0.001908638 -0.000741394 7 6 0.001098854 0.000211501 0.000394420 8 1 0.000004712 -0.000311237 0.002116277 9 1 0.000065121 0.000187338 -0.002835673 10 1 0.000852921 -0.000043319 -0.000424470 11 1 -0.000223407 0.000039331 -0.000968360 12 6 -0.000049567 -0.001502270 0.003739780 13 6 0.004924026 0.004837594 -0.014070136 14 6 0.013550713 -0.000862270 0.001836618 15 6 -0.066565391 -0.063106805 -0.020358095 16 1 -0.000965752 0.000589733 0.001624304 17 1 -0.001874048 -0.001073058 -0.002064723 18 1 0.040925523 0.042325712 0.022651189 19 1 -0.002414304 -0.001235937 -0.001158605 ------------------------------------------------------------------- Cartesian Forces: Max 0.066565391 RMS 0.015969572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024214465 RMS 0.005457044 Search for a saddle point. Step number 93 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05194 0.00080 0.01445 0.01801 0.02417 Eigenvalues --- 0.02791 0.02982 0.03174 0.03441 0.04648 Eigenvalues --- 0.05809 0.07077 0.07539 0.07901 0.09250 Eigenvalues --- 0.09587 0.10912 0.10975 0.11028 0.12351 Eigenvalues --- 0.14192 0.14416 0.15435 0.15770 0.16293 Eigenvalues --- 0.17222 0.20840 0.22668 0.24046 0.24917 Eigenvalues --- 0.25318 0.25792 0.26300 0.26492 0.26901 Eigenvalues --- 0.27832 0.28155 0.29543 0.33116 0.36440 Eigenvalues --- 0.40180 0.46977 0.48352 0.51653 0.52371 Eigenvalues --- 0.53234 0.54535 0.68556 0.72609 1.10462 Eigenvalues --- 6.53569 Eigenvectors required to have negative eigenvalues: D5 D2 D39 A26 D36 1 -0.46486 -0.39759 -0.37856 0.37128 -0.32376 A30 D3 D1 A28 D40 1 -0.28033 0.15597 0.14417 0.13111 -0.12961 RFO step: Lambda0=1.180627805D-03 Lambda=-3.07692512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02166288 RMS(Int)= 0.00587502 Iteration 2 RMS(Cart)= 0.00372226 RMS(Int)= 0.00063024 Iteration 3 RMS(Cart)= 0.00053079 RMS(Int)= 0.00033097 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00033088 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71602 0.00071 0.00000 0.00145 0.00145 2.71747 R2 2.74098 -0.00236 0.00000 -0.00437 -0.00437 2.73661 R3 3.36149 -0.00561 0.00000 0.00838 0.00838 3.36986 R4 2.65302 0.00128 0.00000 0.00148 0.00150 2.65452 R5 2.63819 0.00113 0.00000 -0.00295 -0.00294 2.63525 R6 2.05939 -0.00002 0.00000 -0.00002 -0.00002 2.05937 R7 2.05582 0.00000 0.00000 0.00081 0.00081 2.05663 R8 2.62890 -0.00074 0.00000 -0.00353 -0.00351 2.62539 R9 2.65631 -0.00072 0.00000 -0.00138 -0.00139 2.65492 R10 2.05907 -0.00012 0.00000 -0.00028 -0.00028 2.05878 R11 2.63292 -0.00139 0.00000 -0.00048 -0.00051 2.63242 R12 2.05904 0.00001 0.00000 0.00050 0.00050 2.05954 R13 2.66750 0.00026 0.00000 0.01404 0.01403 2.68152 R14 2.78640 0.01043 0.00000 0.01536 0.01536 2.80177 R15 3.00041 -0.01501 0.00000 -0.01962 -0.01962 2.98079 R16 2.08947 0.00033 0.00000 0.00140 0.00140 2.09088 R17 2.08926 0.00151 0.00000 0.00412 0.00412 2.09338 R18 2.11337 -0.00151 0.00000 -0.00889 -0.00889 2.10449 R19 2.12804 0.00043 0.00000 0.01102 0.01102 2.13906 A1 2.06414 0.00070 0.00000 0.03263 0.03208 2.09622 A2 1.99925 0.00155 0.00000 -0.00042 -0.00078 1.99847 A3 1.86844 0.00445 0.00000 0.01600 0.01562 1.88406 A4 2.10110 0.00097 0.00000 -0.00008 -0.00011 2.10098 A5 2.08620 -0.00037 0.00000 -0.00115 -0.00114 2.08506 A6 2.09589 -0.00060 0.00000 0.00124 0.00124 2.09713 A7 2.10159 0.00059 0.00000 0.00070 0.00060 2.10219 A8 2.07068 -0.00065 0.00000 0.00403 0.00390 2.07457 A9 2.10900 0.00010 0.00000 -0.00311 -0.00322 2.10578 A10 2.08702 0.00205 0.00000 0.00621 0.00620 2.09322 A11 2.07413 -0.00225 0.00000 0.00553 0.00536 2.07949 A12 2.12203 0.00020 0.00000 -0.01169 -0.01170 2.11033 A13 2.10620 0.00001 0.00000 0.00055 0.00048 2.10668 A14 2.09537 -0.00020 0.00000 -0.00115 -0.00111 2.09426 A15 2.08160 0.00018 0.00000 0.00060 0.00064 2.08224 A16 2.11069 -0.00195 0.00000 -0.00110 -0.00122 2.10947 A17 2.23050 0.00311 0.00000 -0.00794 -0.00795 2.22256 A18 1.93648 -0.00127 0.00000 0.00718 0.00714 1.94362 A19 2.09293 0.00388 0.00000 -0.00361 -0.00382 2.08911 A20 2.16393 0.01325 0.00000 -0.00108 -0.00113 2.16281 A21 2.02404 -0.01685 0.00000 0.00294 0.00286 2.02691 A22 1.98409 -0.00172 0.00000 -0.01186 -0.01190 1.97220 A23 2.00005 -0.00350 0.00000 -0.01539 -0.01542 1.98463 A24 1.79478 0.00189 0.00000 0.01643 0.01637 1.81115 A25 1.63482 -0.02178 0.00000 -0.00990 -0.00856 1.62626 A26 3.01140 0.00173 0.00000 0.07612 0.07676 3.08816 A27 1.76906 0.00136 0.00000 -0.01332 -0.01329 1.75576 A28 1.42298 0.02421 0.00000 0.05470 0.05630 1.47928 A29 1.99780 -0.00326 0.00000 -0.02487 -0.02522 1.97258 A30 1.49868 -0.00285 0.00000 -0.06266 -0.06212 1.43656 D1 -1.33540 -0.00444 0.00000 0.04096 0.04128 -1.29412 D2 -0.46840 0.01000 0.00000 0.00301 0.00307 -0.46534 D3 2.92565 0.00424 0.00000 0.07143 0.07142 2.99707 D4 2.62280 -0.01080 0.00000 -0.01866 -0.01859 2.60421 D5 -2.79339 0.00364 0.00000 -0.05661 -0.05680 -2.85019 D6 0.60067 -0.00212 0.00000 0.01182 0.01156 0.61222 D7 2.98911 0.00099 0.00000 0.04508 0.04516 3.03426 D8 -0.08647 0.00031 0.00000 0.01757 0.01757 -0.06891 D9 -0.15210 0.00143 0.00000 0.03891 0.03896 -0.11314 D10 3.05550 0.00075 0.00000 0.01140 0.01137 3.06687 D11 0.10333 -0.00051 0.00000 -0.01543 -0.01547 0.08786 D12 -3.03316 -0.00024 0.00000 -0.01725 -0.01727 -3.05043 D13 -3.03864 -0.00095 0.00000 -0.00923 -0.00923 -3.04788 D14 0.10805 -0.00069 0.00000 -0.01105 -0.01103 0.09702 D15 -0.03037 0.00005 0.00000 0.00815 0.00820 -0.02217 D16 2.98799 -0.00123 0.00000 -0.01214 -0.01201 2.97598 D17 -3.10566 -0.00065 0.00000 -0.01962 -0.01960 -3.12526 D18 -0.08730 -0.00193 0.00000 -0.03991 -0.03981 -0.12711 D19 3.13818 0.00088 0.00000 0.00763 0.00773 -3.13728 D20 -0.00848 0.00062 0.00000 0.00943 0.00951 0.00103 D21 -0.00113 0.00046 0.00000 -0.01251 -0.01257 -0.01371 D22 3.13540 0.00020 0.00000 -0.01071 -0.01079 3.12460 D23 -0.11475 -0.00046 0.00000 0.03823 0.03822 -0.07653 D24 2.95139 0.00331 0.00000 0.00934 0.00941 2.96080 D25 3.02917 -0.00088 0.00000 0.01764 0.01769 3.04687 D26 -0.18787 0.00288 0.00000 -0.01125 -0.01112 -0.19899 D27 0.13234 0.00023 0.00000 -0.03685 -0.03679 0.09556 D28 -2.93966 -0.00443 0.00000 -0.01006 -0.01002 -2.94969 D29 -2.90505 0.00101 0.00000 -0.01878 -0.01864 -2.92369 D30 0.30612 -0.00365 0.00000 0.00800 0.00812 0.31425 D31 -0.63657 -0.00002 0.00000 0.00950 0.00948 -0.62709 D32 1.42066 -0.00139 0.00000 0.01102 0.01104 1.43170 D33 2.39188 -0.00127 0.00000 -0.00950 -0.00952 2.38236 D34 -1.83408 -0.00265 0.00000 -0.00798 -0.00796 -1.84204 D35 2.52593 0.00608 0.00000 0.02081 0.01980 2.54573 D36 -0.51542 0.00562 0.00000 -0.04172 -0.04089 -0.55632 D37 -1.93790 -0.00357 0.00000 -0.00335 -0.00313 -1.94102 D38 -0.68840 0.01046 0.00000 -0.00729 -0.00833 -0.69673 D39 2.55343 0.01001 0.00000 -0.06982 -0.06903 2.48440 D40 1.13095 0.00081 0.00000 -0.03145 -0.03126 1.09970 Item Value Threshold Converged? Maximum Force 0.024214 0.000450 NO RMS Force 0.005457 0.000300 NO Maximum Displacement 0.108861 0.001800 NO RMS Displacement 0.025760 0.001200 NO Predicted change in Energy=-9.917998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.657927 0.106282 0.505679 2 8 0 1.579989 0.113739 1.941569 3 8 0 2.945028 0.012798 -0.151421 4 6 0 -3.085845 -0.685741 0.023438 5 6 0 -1.891767 -1.403043 -0.157872 6 6 0 -1.838453 1.389843 0.258261 7 6 0 -3.053295 0.684522 0.280314 8 1 0 -4.040160 -1.207657 -0.043594 9 1 0 -1.909208 -2.486520 -0.258958 10 1 0 -1.827049 2.459493 0.464764 11 1 0 -3.976382 1.218927 0.504197 12 6 0 -0.687197 -0.710828 -0.159364 13 6 0 -0.658043 0.699787 -0.008101 14 6 0 0.679781 -1.284538 -0.138768 15 6 0 0.726235 1.400553 -0.292324 16 1 0 0.754204 -2.202370 0.474637 17 1 0 1.044271 -1.603028 -1.135194 18 1 0 0.108077 2.209547 -0.743560 19 1 0 1.073286 1.277265 -1.362677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438022 0.000000 3 O 1.448153 2.500825 0.000000 4 C 4.833553 5.107681 6.073711 0.000000 5 C 3.913910 4.331439 5.039765 1.404713 0.000000 6 C 3.732749 4.018421 4.994575 2.432936 2.824220 7 C 4.751922 4.955086 6.051238 1.394513 2.428803 8 H 5.873359 6.105165 7.091826 1.089774 2.160285 9 H 4.475684 4.876285 5.460931 2.169569 1.088323 10 H 4.205275 4.392200 5.398030 3.416407 3.912933 11 H 5.743120 5.844719 7.056239 2.156837 3.414482 12 C 2.570906 3.199056 3.703614 2.405735 1.389299 13 C 2.445391 3.025467 3.670779 2.795516 2.442621 14 C 1.818368 2.663335 2.610476 3.816387 2.574348 15 C 1.783255 2.715707 2.620831 4.357096 3.838249 16 H 2.479426 2.863245 3.177834 4.153279 2.835516 17 H 2.447607 3.563811 2.681712 4.386537 3.100882 18 H 2.895922 3.710641 3.636568 4.378598 4.170517 19 H 2.281175 3.539573 2.563091 4.803445 4.174583 6 7 8 9 10 6 C 0.000000 7 C 1.404922 0.000000 8 H 3.418426 2.158509 0.000000 9 H 3.911357 3.413980 2.494560 0.000000 10 H 1.089461 2.165230 4.313268 4.999357 0.000000 11 H 2.158805 1.089864 2.488464 4.311143 2.481973 12 C 2.431588 2.781859 3.391550 2.157849 3.426330 13 C 1.393015 2.412602 3.883081 3.432331 2.164889 14 C 3.694786 4.241307 4.721527 2.856934 4.546011 15 C 2.623144 3.889147 5.439040 4.696383 2.865973 16 H 4.435390 4.782150 4.923814 2.777169 5.328784 17 H 4.382817 4.901693 5.215300 3.204901 5.225746 18 H 2.337635 3.656267 5.419881 5.133939 2.295045 19 H 3.334417 4.481008 5.836280 4.927429 3.626176 11 12 13 14 15 11 H 0.000000 12 C 3.870790 0.000000 13 C 3.397548 1.419002 0.000000 14 C 5.325467 1.482631 2.396746 0.000000 15 C 4.773054 2.544287 1.577366 2.689879 0.000000 16 H 5.838202 2.168938 3.263433 1.106445 3.683757 17 H 5.988155 2.178588 3.077527 1.107770 3.135773 18 H 4.384180 3.082586 1.845865 3.591831 1.113646 19 H 5.384030 2.915438 2.272853 2.866293 1.131944 16 17 18 19 16 H 0.000000 17 H 1.742098 0.000000 18 H 4.622391 3.945322 0.000000 19 H 3.947834 2.889408 1.477865 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 16 0 1.731624 -0.051917 -0.153285 2 8 0 1.762628 -0.203376 -1.582973 3 8 0 2.963087 0.142941 0.583381 4 6 0 -3.050812 0.647248 -0.101204 5 6 0 -1.889397 1.412955 0.093796 6 6 0 -1.745337 -1.404683 -0.034181 7 6 0 -2.969775 -0.740182 -0.215827 8 1 0 -4.018357 1.145600 -0.156960 9 1 0 -1.937490 2.500169 0.083800 10 1 0 -1.695588 -2.488727 -0.130617 11 1 0 -3.861711 -1.320382 -0.451666 12 6 0 -0.673924 0.759165 0.252971 13 6 0 -0.603397 -0.658071 0.246952 14 6 0 0.678176 1.367069 0.274718 15 6 0 0.770038 -1.287282 0.700659 16 1 0 0.779199 2.221595 -0.420839 17 1 0 0.959438 1.792745 1.258002 18 1 0 0.136900 -2.065184 1.184614 19 1 0 1.032482 -1.048975 1.775662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4549874 0.7143658 0.6400250 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1232185503 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003921 -0.001913 0.001565 Ang= -0.53 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) = -0.817188323833E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.015415656 0.016926922 0.005399905 2 8 0.000302041 0.000517703 -0.000724468 3 8 -0.000664835 0.001391444 0.001498540 4 6 0.000255904 -0.000213320 -0.001474099 5 6 -0.000079997 -0.000267073 0.001921836 6 6 0.000795589 -0.001342679 0.001096357 7 6 0.000043121 0.000442838 0.000488768 8 1 0.000036701 -0.000248457 0.002012425 9 1 -0.000133091 0.000230471 -0.001522237 10 1 0.000017466 0.000201005 -0.000660680 11 1 -0.000091149 0.000124216 -0.000853944 12 6 0.003518796 0.001481248 0.006412404 13 6 0.002035552 0.002116804 -0.015526230 14 6 0.004176016 0.005187975 0.000190361 15 6 -0.060869056 -0.067818734 -0.022511340 16 1 0.000521564 0.001812972 0.000759105 17 1 -0.000646693 -0.000240572 0.000825885 18 1 0.036541609 0.041604672 0.024447610 19 1 -0.001175194 -0.001907438 -0.001780196 ------------------------------------------------------------------- Cartesian Forces: Max 0.067818734 RMS 0.015341180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019496470 RMS 0.004827601 Search for a saddle point. Step number 94 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 92 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03406 -0.00798 0.00886 0.01695 0.02320 Eigenvalues --- 0.02656 0.02832 0.03016 0.03448 0.04631 Eigenvalues --- 0.06075 0.07089 0.07538 0.07978 0.09226 Eigenvalues --- 0.09586 0.10918 0.10988 0.11040 0.12004 Eigenvalues --- 0.14125 0.14337 0.15348 0.15762 0.16280 Eigenvalues --- 0.17187 0.20765 0.22644 0.23964 0.25004 Eigenvalues --- 0.25373 0.25808 0.26296 0.26491 0.26889 Eigenvalues --- 0.27832 0.28158 0.29633 0.33139 0.36368 Eigenvalues --- 0.40218 0.46999 0.48385 0.51656 0.52389 Eigenvalues --- 0.53260 0.54578 0.68532 0.72166 1.09933 Eigenvalues --- 6.51311 Eigenvectors required to have negative eigenvalues: D5 D2 A26 D36 D39 1 -0.47223 -0.47211 0.40448 -0.27877 -0.27780 A30 A28 A27 D3 D6 1 -0.27151 0.16387 -0.12257 0.11917 0.11905 RFO step: Lambda0=2.395999465D-06 Lambda=-1.06473081D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10901053 RMS(Int)= 0.00654273 Iteration 2 RMS(Cart)= 0.01323494 RMS(Int)= 0.00077897 Iteration 3 RMS(Cart)= 0.00009131 RMS(Int)= 0.00077677 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71747 -0.00074 0.00000 0.00733 0.00733 2.72480 R2 2.73661 -0.00136 0.00000 0.00153 0.00153 2.73814 R3 3.36986 -0.00304 0.00000 -0.02940 -0.02940 3.34047 R4 2.65452 0.00115 0.00000 -0.01325 -0.01360 2.64093 R5 2.63525 0.00237 0.00000 0.01496 0.01453 2.64977 R6 2.05937 -0.00004 0.00000 0.00033 0.00033 2.05970 R7 2.05663 -0.00009 0.00000 0.00026 0.00026 2.05689 R8 2.62539 -0.00065 0.00000 0.01568 0.01572 2.64111 R9 2.65492 0.00059 0.00000 -0.01642 -0.01651 2.63840 R10 2.05878 0.00007 0.00000 0.00023 0.00023 2.05901 R11 2.63242 -0.00248 0.00000 0.01760 0.01797 2.65039 R12 2.05954 -0.00004 0.00000 0.00026 0.00026 2.05980 R13 2.68152 -0.01119 0.00000 -0.03854 -0.03807 2.64345 R14 2.80177 0.00114 0.00000 -0.00551 -0.00551 2.79625 R15 2.98079 -0.01444 0.00000 -0.00898 -0.00898 2.97181 R16 2.09088 -0.00105 0.00000 0.00871 0.00871 2.09958 R17 2.09338 -0.00089 0.00000 0.00156 0.00156 2.09494 R18 2.10449 0.00003 0.00000 0.00108 0.00108 2.10556 R19 2.13906 0.00153 0.00000 0.02577 0.02577 2.16483 A1 2.09622 -0.00013 0.00000 -0.01239 -0.01262 2.08361 A2 1.99847 -0.00079 0.00000 0.00305 0.00291 2.00138 A3 1.88406 -0.00086 0.00000 -0.01772 -0.01787 1.86619 A4 2.10098 0.00014 0.00000 0.00200 0.00039 2.10137 A5 2.08506 0.00007 0.00000 0.00186 0.00264 2.08770 A6 2.09713 -0.00020 0.00000 -0.00391 -0.00313 2.09400 A7 2.10219 0.00136 0.00000 0.00913 0.00862 2.11081 A8 2.07457 -0.00280 0.00000 0.00370 0.00138 2.07596 A9 2.10578 0.00144 0.00000 -0.00988 -0.01039 2.09539 A10 2.09322 0.00192 0.00000 0.00202 0.00180 2.09502 A11 2.07949 -0.00365 0.00000 0.00357 0.00270 2.08220 A12 2.11033 0.00174 0.00000 -0.00475 -0.00491 2.10542 A13 2.10668 -0.00045 0.00000 -0.00443 -0.00583 2.10085 A14 2.09426 0.00020 0.00000 -0.00482 -0.00421 2.09005 A15 2.08224 0.00025 0.00000 0.00918 0.00977 2.09202 A16 2.10947 0.00149 0.00000 -0.00087 -0.00268 2.10679 A17 2.22256 0.01041 0.00000 -0.00725 -0.00886 2.21370 A18 1.94362 -0.01203 0.00000 0.02034 0.01880 1.96242 A19 2.08911 0.00520 0.00000 0.00527 0.00490 2.09401 A20 2.16281 0.01470 0.00000 -0.07397 -0.07465 2.08815 A21 2.02691 -0.01950 0.00000 0.07386 0.07340 2.10030 A22 1.97220 0.00064 0.00000 -0.00846 -0.00852 1.96368 A23 1.98463 -0.00012 0.00000 -0.00622 -0.00628 1.97835 A24 1.81115 0.00035 0.00000 -0.00889 -0.00901 1.80214 A25 1.62626 -0.01154 0.00000 -0.00288 -0.00306 1.62320 A26 3.08816 0.00420 0.00000 -0.02088 -0.02097 3.06719 A27 1.75576 -0.00309 0.00000 -0.03163 -0.03218 1.72358 A28 1.47928 0.01460 0.00000 -0.01117 -0.01104 1.46824 A29 1.97258 -0.00176 0.00000 -0.04614 -0.04651 1.92607 A30 1.43656 -0.00088 0.00000 0.05059 0.05079 1.48735 D1 -1.29412 -0.00405 0.00000 -0.13739 -0.13720 -1.43132 D2 -0.46534 0.00198 0.00000 -0.13692 -0.13687 -0.60221 D3 2.99707 0.00086 0.00000 -0.08474 -0.08482 2.91225 D4 2.60421 -0.00225 0.00000 -0.10442 -0.10434 2.49988 D5 -2.85019 0.00378 0.00000 -0.10395 -0.10401 -2.95419 D6 0.61222 0.00266 0.00000 -0.05176 -0.05196 0.56027 D7 3.03426 -0.00030 0.00000 0.22647 0.22638 -3.02254 D8 -0.06891 -0.00016 0.00000 0.13917 0.13923 0.07033 D9 -0.11314 0.00068 0.00000 0.21603 0.21604 0.10289 D10 3.06687 0.00082 0.00000 0.12873 0.12889 -3.08743 D11 0.08786 -0.00019 0.00000 -0.08225 -0.08173 0.00613 D12 -3.05043 0.00005 0.00000 -0.06005 -0.06015 -3.11058 D13 -3.04788 -0.00118 0.00000 -0.07176 -0.07137 -3.11925 D14 0.09702 -0.00093 0.00000 -0.04956 -0.04979 0.04723 D15 -0.02217 -0.00017 0.00000 -0.09280 -0.09339 -0.11556 D16 2.97598 -0.00239 0.00000 0.02455 0.02282 2.99879 D17 -3.12526 -0.00004 0.00000 -0.18072 -0.18018 2.97775 D18 -0.12711 -0.00226 0.00000 -0.06337 -0.06397 -0.19109 D19 -3.13728 0.00038 0.00000 -0.07713 -0.07812 3.06779 D20 0.00103 0.00014 0.00000 -0.09920 -0.09975 -0.09872 D21 -0.01371 0.00077 0.00000 -0.02448 -0.02470 -0.03841 D22 3.12460 0.00053 0.00000 -0.04655 -0.04633 3.07827 D23 -0.07653 -0.00135 0.00000 0.07043 0.07030 -0.00623 D24 2.96080 0.00225 0.00000 0.13645 0.13394 3.09474 D25 3.04687 -0.00096 0.00000 0.12369 0.12411 -3.11221 D26 -0.19899 0.00264 0.00000 0.18971 0.18775 -0.01124 D27 0.09556 0.00120 0.00000 -0.01188 -0.01138 0.08418 D28 -2.94969 -0.00400 0.00000 -0.06454 -0.06682 -3.01650 D29 -2.92369 0.00154 0.00000 -0.11012 -0.11013 -3.03383 D30 0.31425 -0.00367 0.00000 -0.16278 -0.16557 0.14868 D31 -0.62709 -0.00088 0.00000 -0.06886 -0.06887 -0.69596 D32 1.43170 -0.00005 0.00000 -0.09101 -0.09093 1.34077 D33 2.38236 -0.00218 0.00000 0.03801 0.03793 2.42029 D34 -1.84204 -0.00135 0.00000 0.01586 0.01587 -1.82617 D35 2.54573 0.00712 0.00000 0.12817 0.12817 2.67390 D36 -0.55632 0.00418 0.00000 0.14368 0.14375 -0.41257 D37 -1.94102 -0.00172 0.00000 0.08504 0.08557 -1.85545 D38 -0.69673 0.01188 0.00000 0.18867 0.18826 -0.50847 D39 2.48440 0.00893 0.00000 0.20417 0.20385 2.68825 D40 1.09970 0.00303 0.00000 0.14553 0.14566 1.24536 Item Value Threshold Converged? Maximum Force 0.019496 0.000450 NO RMS Force 0.004828 0.000300 NO Maximum Displacement 0.525346 0.001800 NO RMS Displacement 0.109976 0.001200 NO Predicted change in Energy=-6.869445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.659262 0.095489 0.478567 2 8 0 1.686975 0.017404 1.918088 3 8 0 2.905702 0.060173 -0.259424 4 6 0 -3.077327 -0.698447 0.083666 5 6 0 -1.894551 -1.413522 -0.123129 6 6 0 -1.837499 1.388131 0.147545 7 6 0 -3.048101 0.696599 0.222068 8 1 0 -4.028250 -1.229724 0.122060 9 1 0 -1.916025 -2.479704 -0.341165 10 1 0 -1.828073 2.476967 0.186763 11 1 0 -3.973237 1.240810 0.411965 12 6 0 -0.677196 -0.727204 -0.104552 13 6 0 -0.645323 0.668774 -0.020745 14 6 0 0.677251 -1.322332 -0.133712 15 6 0 0.715654 1.442591 -0.169258 16 1 0 0.753012 -2.238133 0.490793 17 1 0 0.980659 -1.675035 -1.139954 18 1 0 0.068978 2.282021 -0.513707 19 1 0 1.079490 1.404172 -1.254846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441904 0.000000 3 O 1.448962 2.495733 0.000000 4 C 4.818874 5.155203 6.040683 0.000000 5 C 3.907523 4.363650 5.023224 1.397518 0.000000 6 C 3.742704 4.175600 4.942374 2.427974 2.815276 7 C 4.752514 5.075306 6.007050 1.402200 2.429497 8 H 5.850733 6.119219 7.063219 1.089947 2.155591 9 H 4.481769 4.931671 5.450387 2.168405 1.088459 10 H 4.232977 4.626283 5.333723 3.413871 3.903378 11 H 5.748151 5.983571 7.011738 2.161285 3.413612 12 C 2.544776 3.199190 3.671663 2.407671 1.397616 13 C 2.426743 3.102092 3.610699 2.791923 2.430434 14 C 1.830149 2.650343 2.625475 3.812261 2.573439 15 C 1.767699 2.707700 2.591433 4.362879 3.869455 16 H 2.503443 2.827880 3.237145 4.148238 2.840153 17 H 2.492963 3.565789 2.737165 4.349508 3.060907 18 H 2.880023 3.695948 3.612239 4.374846 4.202980 19 H 2.248001 3.515633 2.476338 4.846828 4.250306 6 7 8 9 10 6 C 0.000000 7 C 1.396183 0.000000 8 H 3.413678 2.163658 0.000000 9 H 3.899378 3.418732 2.497703 0.000000 10 H 1.089583 2.158570 4.310977 4.985482 0.000000 11 H 2.157081 1.090001 2.488093 4.317586 2.486067 12 C 2.425798 2.784796 3.396092 2.159153 3.417030 13 C 1.402526 2.415176 3.881866 3.410318 2.170603 14 C 3.708056 4.252165 4.713357 2.847390 4.562238 15 C 2.573309 3.856876 5.452592 4.726488 2.768976 16 H 4.469715 4.809711 4.900338 2.806113 5.383920 17 H 4.356909 4.869360 5.184607 3.110681 5.185390 18 H 2.207023 3.573669 5.433584 5.161786 2.031616 19 H 3.236631 4.440601 5.909508 4.989230 3.418047 11 12 13 14 15 11 H 0.000000 12 C 3.873468 0.000000 13 C 3.404331 1.398855 0.000000 14 C 5.338024 1.479714 2.393004 0.000000 15 C 4.729084 2.579192 1.572612 2.765418 0.000000 16 H 5.869130 2.163986 3.266056 1.111052 3.739624 17 H 5.954132 2.172309 3.064293 1.108593 3.275984 18 H 4.275570 3.127239 1.831885 3.675017 1.114216 19 H 5.323063 2.991970 2.244726 2.975325 1.145580 16 17 18 19 16 H 0.000000 17 H 1.740183 0.000000 18 H 4.680674 4.108727 0.000000 19 H 4.052188 3.082934 1.530046 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 16 0 1.724542 -0.042360 -0.141477 2 8 0 1.857342 -0.023579 -1.577130 3 8 0 2.911848 0.052804 0.683593 4 6 0 -3.043424 0.656135 -0.129167 5 6 0 -1.893998 1.406703 0.132604 6 6 0 -1.760182 -1.401677 -0.011882 7 6 0 -2.975708 -0.742392 -0.204662 8 1 0 -3.999468 1.162934 -0.260010 9 1 0 -1.953217 2.480233 0.302218 10 1 0 -1.725776 -2.490682 -0.003230 11 1 0 -3.872978 -1.315551 -0.438110 12 6 0 -0.664940 0.748911 0.232890 13 6 0 -0.598615 -0.648215 0.212027 14 6 0 0.671257 1.376302 0.335422 15 6 0 0.763025 -1.383092 0.493096 16 1 0 0.774520 2.266863 -0.320836 17 1 0 0.891987 1.777556 1.345002 18 1 0 0.109757 -2.222390 0.825204 19 1 0 1.044498 -1.291048 1.599737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4417677 0.7164096 0.6373146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0861921735 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.030683 0.004124 0.000062 Ang= -3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745638639529E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.025950169 0.006213490 0.019336083 2 8 -0.001209605 0.001201614 -0.003165275 3 8 -0.000949627 0.000469029 -0.000325115 4 6 -0.000616655 0.001083487 -0.002360810 5 6 0.000657262 0.000209498 -0.000877245 6 6 -0.003356052 -0.003468188 -0.001918437 7 6 -0.001359676 -0.002724910 0.003879962 8 1 -0.000173573 0.000377140 -0.000179885 9 1 0.000026963 -0.000760607 0.004171719 10 1 0.000164469 0.000061371 0.002498969 11 1 -0.000063603 0.000066868 -0.001375138 12 6 0.000735518 -0.007287939 -0.003797739 13 6 -0.005607806 0.017445246 -0.004682588 14 6 0.002824586 0.008938624 0.002552209 15 6 -0.059137580 -0.072710879 -0.047053646 16 1 0.002537477 0.004502659 0.000370028 17 1 0.001451775 0.002200378 0.002426859 18 1 0.040209669 0.040558647 0.028374426 19 1 -0.002083709 0.003624471 0.002125624 ------------------------------------------------------------------- Cartesian Forces: Max 0.072710879 RMS 0.017184784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121754 RMS 0.009058528 Search for a saddle point. Step number 95 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03410 0.00701 0.01455 0.01780 0.02266 Eigenvalues --- 0.02646 0.02832 0.03022 0.03447 0.04620 Eigenvalues --- 0.06090 0.07071 0.07560 0.07975 0.09197 Eigenvalues --- 0.09603 0.10911 0.10972 0.11024 0.11968 Eigenvalues --- 0.14134 0.14358 0.15316 0.15808 0.16307 Eigenvalues --- 0.17254 0.20912 0.22778 0.24098 0.25027 Eigenvalues --- 0.25440 0.25820 0.26296 0.26497 0.26904 Eigenvalues --- 0.27877 0.28171 0.29656 0.33094 0.36087 Eigenvalues --- 0.40244 0.47076 0.48402 0.51632 0.52448 Eigenvalues --- 0.53328 0.54570 0.68572 0.72114 1.08990 Eigenvalues --- 6.54871 Eigenvectors required to have negative eigenvalues: D5 D2 A26 D36 D39 1 0.47566 0.47487 -0.40056 0.28251 0.27983 A30 A28 A27 D3 D6 1 0.26757 -0.15766 0.12196 -0.12022 -0.11943 RFO step: Lambda0=2.087724848D-08 Lambda=-4.92719470D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03380179 RMS(Int)= 0.00675814 Iteration 2 RMS(Cart)= 0.00798469 RMS(Int)= 0.00054339 Iteration 3 RMS(Cart)= 0.00055363 RMS(Int)= 0.00021667 Iteration 4 RMS(Cart)= 0.00000365 RMS(Int)= 0.00021664 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72480 -0.00325 0.00000 -0.00529 -0.00529 2.71952 R2 2.73814 -0.00066 0.00000 -0.00071 -0.00071 2.73744 R3 3.34047 0.01250 0.00000 0.02826 0.02826 3.36872 R4 2.64093 0.00292 0.00000 0.00926 0.00918 2.65011 R5 2.64977 0.00338 0.00000 -0.01151 -0.01156 2.63821 R6 2.05970 -0.00004 0.00000 -0.00005 -0.00005 2.05965 R7 2.05689 -0.00009 0.00000 -0.00040 -0.00040 2.05649 R8 2.64111 -0.00209 0.00000 -0.01189 -0.01193 2.62918 R9 2.63840 0.00421 0.00000 0.01297 0.01300 2.65140 R10 2.05901 0.00015 0.00000 0.00026 0.00026 2.05927 R11 2.65039 -0.00061 0.00000 -0.01178 -0.01170 2.63869 R12 2.05980 -0.00015 0.00000 -0.00028 -0.00028 2.05952 R13 2.64345 -0.01281 0.00000 0.03007 0.03013 2.67358 R14 2.79625 -0.00016 0.00000 0.00415 0.00415 2.80041 R15 2.97181 -0.00769 0.00000 0.00401 0.00401 2.97582 R16 2.09958 -0.00333 0.00000 -0.00381 -0.00381 2.09578 R17 2.09494 -0.00251 0.00000 -0.00030 -0.00030 2.09464 R18 2.10556 -0.00155 0.00000 -0.00502 -0.00502 2.10054 R19 2.16483 -0.00280 0.00000 -0.00833 -0.00833 2.15650 A1 2.08361 0.00206 0.00000 0.01399 0.01401 2.09762 A2 2.00138 -0.00281 0.00000 -0.01465 -0.01463 1.98675 A3 1.86619 -0.00088 0.00000 0.00353 0.00354 1.86973 A4 2.10137 0.00096 0.00000 0.00080 0.00057 2.10194 A5 2.08770 -0.00009 0.00000 -0.00239 -0.00229 2.08541 A6 2.09400 -0.00084 0.00000 0.00170 0.00180 2.09580 A7 2.11081 0.00286 0.00000 -0.00649 -0.00642 2.10439 A8 2.07596 -0.00610 0.00000 -0.00120 -0.00147 2.07449 A9 2.09539 0.00331 0.00000 0.00845 0.00851 2.10390 A10 2.09502 0.00326 0.00000 -0.00376 -0.00390 2.09112 A11 2.08220 -0.00669 0.00000 0.00054 0.00045 2.08265 A12 2.10542 0.00343 0.00000 0.00412 0.00398 2.10940 A13 2.10085 0.00086 0.00000 0.00448 0.00434 2.10519 A14 2.09005 -0.00046 0.00000 0.00332 0.00337 2.09342 A15 2.09202 -0.00040 0.00000 -0.00759 -0.00754 2.08447 A16 2.10679 0.00589 0.00000 0.00476 0.00465 2.11144 A17 2.21370 0.02483 0.00000 0.00778 0.00769 2.22139 A18 1.96242 -0.03080 0.00000 -0.01308 -0.01313 1.94929 A19 2.09401 0.00516 0.00000 -0.00760 -0.00762 2.08639 A20 2.08815 0.04207 0.00000 0.04995 0.04974 2.13789 A21 2.10030 -0.04712 0.00000 -0.04335 -0.04345 2.05685 A22 1.96368 0.00412 0.00000 0.00425 0.00425 1.96793 A23 1.97835 0.00325 0.00000 0.00008 0.00008 1.97843 A24 1.80214 0.00014 0.00000 0.00180 0.00179 1.80393 A25 1.62320 -0.01415 0.00000 0.02310 0.02250 1.64570 A26 3.06719 0.00659 0.00000 0.03710 0.03680 3.10399 A27 1.72358 -0.00144 0.00000 0.00600 0.00583 1.72941 A28 1.46824 0.01898 0.00000 0.00389 0.00332 1.47156 A29 1.92607 0.00036 0.00000 0.00076 0.00068 1.92675 A30 1.48735 -0.00457 0.00000 -0.03946 -0.03959 1.44776 D1 -1.43132 -0.00355 0.00000 0.03067 0.03068 -1.40064 D2 -0.60221 0.00406 0.00000 0.06717 0.06719 -0.53502 D3 2.91225 -0.00113 0.00000 0.02492 0.02488 2.93714 D4 2.49988 -0.00314 0.00000 0.02052 0.02055 2.52042 D5 -2.95419 0.00446 0.00000 0.05703 0.05705 -2.89715 D6 0.56027 -0.00072 0.00000 0.01478 0.01475 0.57501 D7 -3.02254 -0.00411 0.00000 -0.06439 -0.06444 -3.08698 D8 0.07033 -0.00242 0.00000 -0.04613 -0.04607 0.02425 D9 0.10289 -0.00208 0.00000 -0.05677 -0.05681 0.04608 D10 -3.08743 -0.00039 0.00000 -0.03851 -0.03844 -3.12587 D11 0.00613 0.00110 0.00000 0.03631 0.03646 0.04259 D12 -3.11058 0.00094 0.00000 0.02682 0.02677 -3.08381 D13 -3.11925 -0.00094 0.00000 0.02871 0.02882 -3.09043 D14 0.04723 -0.00111 0.00000 0.01921 0.01913 0.06637 D15 -0.11556 0.00112 0.00000 0.02552 0.02533 -0.09023 D16 2.99879 -0.00327 0.00000 -0.00075 -0.00118 2.99762 D17 2.97775 0.00277 0.00000 0.04319 0.04326 3.02101 D18 -0.19109 -0.00161 0.00000 0.01692 0.01676 -0.17433 D19 3.06779 0.00105 0.00000 0.02418 0.02386 3.09165 D20 -0.09872 0.00122 0.00000 0.03384 0.03365 -0.06507 D21 -0.03841 0.00091 0.00000 -0.00490 -0.00495 -0.04336 D22 3.07827 0.00107 0.00000 0.00477 0.00484 3.08311 D23 -0.00623 -0.00187 0.00000 -0.01541 -0.01545 -0.02168 D24 3.09474 0.00008 0.00000 -0.04442 -0.04512 3.04961 D25 -3.11221 -0.00201 0.00000 -0.04449 -0.04441 3.12656 D26 -0.01124 -0.00006 0.00000 -0.07351 -0.07408 -0.08533 D27 0.08418 0.00129 0.00000 0.00529 0.00542 0.08960 D28 -3.01650 -0.00278 0.00000 0.03231 0.03156 -2.98494 D29 -3.03383 0.00435 0.00000 0.02777 0.02785 -3.00597 D30 0.14868 0.00028 0.00000 0.05479 0.05399 0.20267 D31 -0.69596 -0.00148 0.00000 -0.00690 -0.00689 -0.70285 D32 1.34077 0.00377 0.00000 -0.00159 -0.00158 1.33919 D33 2.42029 -0.00515 0.00000 -0.03113 -0.03114 2.38915 D34 -1.82617 0.00010 0.00000 -0.02582 -0.02583 -1.85199 D35 2.67390 0.00757 0.00000 -0.02380 -0.02339 2.65051 D36 -0.41257 0.00296 0.00000 -0.04944 -0.04974 -0.46231 D37 -1.85545 0.00059 0.00000 -0.00832 -0.00824 -1.86369 D38 -0.50847 0.01077 0.00000 -0.05206 -0.05178 -0.56025 D39 2.68825 0.00616 0.00000 -0.07771 -0.07813 2.61012 D40 1.24536 0.00379 0.00000 -0.03659 -0.03663 1.20873 Item Value Threshold Converged? Maximum Force 0.047122 0.000450 NO RMS Force 0.009059 0.000300 NO Maximum Displacement 0.183661 0.001800 NO RMS Displacement 0.042230 0.001200 NO Predicted change in Energy=-2.638308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.677041 0.076900 0.484451 2 8 0 1.690701 0.046500 1.923171 3 8 0 2.919766 0.013773 -0.257208 4 6 0 -3.086053 -0.695821 0.053908 5 6 0 -1.892976 -1.407300 -0.138506 6 6 0 -1.852002 1.395354 0.184433 7 6 0 -3.062355 0.687769 0.238741 8 1 0 -4.035926 -1.230285 0.050311 9 1 0 -1.912153 -2.477813 -0.333224 10 1 0 -1.853914 2.480519 0.283952 11 1 0 -3.988420 1.225483 0.441342 12 6 0 -0.686518 -0.714837 -0.112592 13 6 0 -0.658619 0.695598 -0.005114 14 6 0 0.679057 -1.290282 -0.123891 15 6 0 0.725703 1.420861 -0.198609 16 1 0 0.768415 -2.195328 0.510828 17 1 0 0.997550 -1.646466 -1.124053 18 1 0 0.107453 2.257085 -0.591114 19 1 0 1.064652 1.347322 -1.285799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439107 0.000000 3 O 1.448588 2.503144 0.000000 4 C 4.844536 5.182910 6.055590 0.000000 5 C 3.916114 4.382555 5.019564 1.402376 0.000000 6 C 3.779217 4.170535 4.987343 2.431652 2.821496 7 C 4.784915 5.083313 6.040365 1.396082 2.428802 8 H 5.876666 6.158899 7.072757 1.089919 2.158522 9 H 4.480789 4.944091 5.437023 2.168734 1.088247 10 H 4.276122 4.601714 5.400528 3.414706 3.910899 11 H 5.780878 5.986504 7.048351 2.157726 3.414477 12 C 2.563147 3.221046 3.681993 2.405379 1.391300 13 C 2.465313 3.107879 3.651475 2.798565 2.442051 14 C 1.798677 2.645917 2.595979 3.815894 2.574735 15 C 1.782651 2.705927 2.607152 4.367332 3.854814 16 H 2.447308 2.805551 3.177785 4.161036 2.850549 17 H 2.453362 3.554176 2.683790 4.355127 3.063274 18 H 2.893726 3.703376 3.612901 4.397065 4.199320 19 H 2.263354 3.518745 2.505553 4.816389 4.201404 6 7 8 9 10 6 C 0.000000 7 C 1.403061 0.000000 8 H 3.417820 2.159231 0.000000 9 H 3.908070 3.416288 2.492757 0.000000 10 H 1.089720 2.162482 4.311129 4.996935 0.000000 11 H 2.158504 1.089853 2.487159 4.315697 2.481129 12 C 2.428886 2.781248 3.392750 2.158459 3.424961 13 C 1.396335 2.416087 3.888226 3.427761 2.167540 14 C 3.703237 4.247629 4.718581 2.858045 4.560834 15 C 2.606134 3.883051 5.455607 4.709147 2.830223 16 H 4.457143 4.802196 4.921898 2.824477 5.365782 17 H 4.368610 4.877365 5.185385 3.127766 5.210117 18 H 2.276734 3.633056 5.453509 5.154084 2.159310 19 H 3.266613 4.448756 5.868999 4.939679 3.502325 11 12 13 14 15 11 H 0.000000 12 C 3.869656 0.000000 13 C 3.401129 1.414800 0.000000 14 C 5.332345 1.481911 2.397332 0.000000 15 C 4.761372 2.561831 1.574736 2.712573 0.000000 16 H 5.859544 2.167334 3.264977 1.109037 3.685369 17 H 5.963090 2.174183 3.078990 1.108435 3.215407 18 H 4.348142 3.113149 1.835348 3.623374 1.111559 19 H 5.341479 2.948816 2.243783 2.907863 1.141173 16 17 18 19 16 H 0.000000 17 H 1.739710 0.000000 18 H 4.634127 4.039060 0.000000 19 H 3.983214 2.998905 1.492141 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 16 0 1.740327 -0.037795 -0.144384 2 8 0 1.860186 -0.097328 -1.577254 3 8 0 2.923580 0.095631 0.680552 4 6 0 -3.052366 0.668358 -0.113316 5 6 0 -1.887372 1.413375 0.119911 6 6 0 -1.781592 -1.402692 -0.019423 7 6 0 -2.994802 -0.723378 -0.207136 8 1 0 -4.007603 1.183576 -0.213300 9 1 0 -1.936584 2.493415 0.243905 10 1 0 -1.760253 -2.491794 -0.049273 11 1 0 -3.895333 -1.290492 -0.442094 12 6 0 -0.672319 0.744050 0.226530 13 6 0 -0.615908 -0.669546 0.211723 14 6 0 0.680099 1.345306 0.300796 15 6 0 0.760710 -1.354425 0.551807 16 1 0 0.803035 2.210367 -0.382227 17 1 0 0.918311 1.769525 1.296750 18 1 0 0.127350 -2.176187 0.950713 19 1 0 1.016999 -1.206397 1.653932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4583767 0.7093287 0.6337460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8626170329 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010752 -0.000052 0.001524 Ang= 1.24 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) = -0.102339209161E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9997 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 16 0.018583061 0.022979725 0.012312086 2 8 0.000351447 -0.000639041 -0.001132994 3 8 0.000499627 0.000672788 0.001116457 4 6 -0.000240003 0.000012867 -0.001628401 5 6 0.000170235 0.000196370 -0.000694709 6 6 -0.000825989 -0.002400329 0.000187949 7 6 0.000296256 -0.000042091 0.002235783 8 1 -0.000017542 0.000111340 0.000485334 9 1 0.000212311 -0.000472346 0.002766095 10 1 0.000107842 -0.000195768 0.001169603 11 1 -0.000161882 0.000168776 -0.001303350 12 6 0.003415319 0.002111898 0.000007178 13 6 0.000130003 0.004090640 -0.007078851 14 6 0.000789318 0.000158617 0.001773283 15 6 -0.061408448 -0.071456198 -0.038506136 16 1 -0.000049214 0.000812195 0.000218714 17 1 0.000308823 0.000931277 0.000757595 18 1 0.038713726 0.041738061 0.027100050 19 1 -0.000874892 0.001221219 0.000214314 ------------------------------------------------------------------- Cartesian Forces: Max 0.071456198 RMS 0.016480282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011831636 RMS 0.002724061 Search for a saddle point. Step number 96 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03374 0.00680 0.01256 0.02205 0.02565 Eigenvalues --- 0.02766 0.02828 0.03021 0.03509 0.04604 Eigenvalues --- 0.06098 0.07053 0.07516 0.07954 0.09213 Eigenvalues --- 0.09501 0.10918 0.10981 0.11042 0.11985 Eigenvalues --- 0.14156 0.14324 0.15317 0.15792 0.16317 Eigenvalues --- 0.17273 0.20877 0.22788 0.23861 0.24994 Eigenvalues --- 0.25335 0.25818 0.26292 0.26486 0.26887 Eigenvalues --- 0.27811 0.28166 0.29541 0.33164 0.36266 Eigenvalues --- 0.40211 0.47177 0.48451 0.51628 0.52458 Eigenvalues --- 0.53314 0.54575 0.68706 0.72449 1.09294 Eigenvalues --- 6.52466 Eigenvectors required to have negative eigenvalues: D2 D5 A26 D36 D39 1 0.47718 0.47457 -0.40575 0.27867 0.27046 A30 A28 A27 D6 D3 1 0.26915 -0.16201 0.12205 -0.11688 -0.11426 RFO step: Lambda0=1.419537730D-07 Lambda=-1.08639899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02744796 RMS(Int)= 0.00353461 Iteration 2 RMS(Cart)= 0.00215844 RMS(Int)= 0.00041434 Iteration 3 RMS(Cart)= 0.00048562 RMS(Int)= 0.00010247 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71952 -0.00112 0.00000 -0.00085 -0.00085 2.71867 R2 2.73744 -0.00017 0.00000 -0.00025 -0.00025 2.73719 R3 3.36872 -0.00227 0.00000 -0.00257 -0.00257 3.36615 R4 2.65011 0.00061 0.00000 0.00092 0.00086 2.65096 R5 2.63821 0.00071 0.00000 -0.00159 -0.00157 2.63664 R6 2.05965 -0.00004 0.00000 -0.00042 -0.00042 2.05923 R7 2.05649 -0.00003 0.00000 0.00099 0.00099 2.05748 R8 2.62918 -0.00032 0.00000 0.00017 0.00010 2.62928 R9 2.65140 0.00004 0.00000 -0.00034 -0.00027 2.65113 R10 2.05927 -0.00009 0.00000 0.00083 0.00083 2.06010 R11 2.63869 -0.00090 0.00000 -0.00386 -0.00380 2.63489 R12 2.05952 -0.00002 0.00000 0.00007 0.00007 2.05959 R13 2.67358 -0.00484 0.00000 0.00471 0.00469 2.67828 R14 2.80041 0.00021 0.00000 -0.00290 -0.00290 2.79750 R15 2.97582 -0.00630 0.00000 -0.01042 -0.01042 2.96540 R16 2.09578 -0.00054 0.00000 -0.00167 -0.00167 2.09410 R17 2.09464 -0.00089 0.00000 -0.00392 -0.00392 2.09072 R18 2.10054 0.00030 0.00000 0.00241 0.00241 2.10296 R19 2.15650 -0.00054 0.00000 -0.00273 -0.00273 2.15377 A1 2.09762 -0.00116 0.00000 -0.00656 -0.00656 2.09106 A2 1.98675 0.00131 0.00000 0.00817 0.00817 1.99492 A3 1.86973 -0.00009 0.00000 -0.00140 -0.00140 1.86833 A4 2.10194 -0.00012 0.00000 -0.00318 -0.00333 2.09861 A5 2.08541 0.00024 0.00000 0.00172 0.00172 2.08713 A6 2.09580 -0.00011 0.00000 0.00160 0.00160 2.09739 A7 2.10439 0.00059 0.00000 -0.00234 -0.00236 2.10203 A8 2.07449 -0.00105 0.00000 0.00580 0.00550 2.07999 A9 2.10390 0.00050 0.00000 -0.00272 -0.00274 2.10116 A10 2.09112 0.00053 0.00000 -0.00453 -0.00478 2.08634 A11 2.08265 -0.00109 0.00000 0.00738 0.00723 2.08987 A12 2.10940 0.00056 0.00000 -0.00262 -0.00288 2.10652 A13 2.10519 -0.00022 0.00000 -0.00167 -0.00167 2.10353 A14 2.09342 0.00010 0.00000 0.00278 0.00274 2.09616 A15 2.08447 0.00012 0.00000 -0.00095 -0.00098 2.08349 A16 2.11144 0.00082 0.00000 -0.00085 -0.00118 2.11027 A17 2.22139 0.00320 0.00000 -0.01789 -0.01796 2.20343 A18 1.94929 -0.00411 0.00000 0.01724 0.01711 1.96640 A19 2.08639 0.00166 0.00000 -0.00426 -0.00431 2.08208 A20 2.13789 0.01032 0.00000 0.02058 0.02056 2.15845 A21 2.05685 -0.01183 0.00000 -0.01719 -0.01721 2.03964 A22 1.96793 -0.00012 0.00000 0.00093 0.00089 1.96881 A23 1.97843 0.00085 0.00000 0.00785 0.00780 1.98623 A24 1.80393 0.00042 0.00000 0.01426 0.01418 1.81811 A25 1.64570 -0.00659 0.00000 -0.00038 -0.00037 1.64533 A26 3.10399 0.00382 0.00000 0.02870 0.02870 3.13269 A27 1.72941 -0.00173 0.00000 0.00950 0.00950 1.73891 A28 1.47156 0.00914 0.00000 0.01894 0.01895 1.49050 A29 1.92675 0.00055 0.00000 0.00120 0.00119 1.92794 A30 1.44776 -0.00186 0.00000 -0.03663 -0.03665 1.41111 D1 -1.40064 -0.00099 0.00000 0.04517 0.04517 -1.35547 D2 -0.53502 0.00201 0.00000 0.04592 0.04592 -0.48910 D3 2.93714 0.00002 0.00000 0.04265 0.04265 2.97978 D4 2.52042 -0.00042 0.00000 0.04848 0.04849 2.56891 D5 -2.89715 0.00258 0.00000 0.04924 0.04924 -2.84791 D6 0.57501 0.00059 0.00000 0.04597 0.04596 0.62098 D7 -3.08698 -0.00249 0.00000 -0.06643 -0.06630 3.12991 D8 0.02425 -0.00113 0.00000 -0.03845 -0.03839 -0.01414 D9 0.04608 -0.00120 0.00000 -0.04749 -0.04745 -0.00137 D10 -3.12587 0.00016 0.00000 -0.01950 -0.01955 3.13777 D11 0.04259 0.00042 0.00000 0.01165 0.01157 0.05415 D12 -3.08381 0.00034 0.00000 -0.00054 -0.00064 -3.08445 D13 -3.09043 -0.00089 0.00000 -0.00740 -0.00739 -3.09782 D14 0.06637 -0.00097 0.00000 -0.01959 -0.01960 0.04676 D15 -0.09023 0.00047 0.00000 0.05041 0.05043 -0.03979 D16 2.99762 -0.00190 0.00000 0.01312 0.01344 3.01105 D17 3.02101 0.00183 0.00000 0.07840 0.07833 3.09935 D18 -0.17433 -0.00055 0.00000 0.04110 0.04134 -0.13299 D19 3.09165 0.00072 0.00000 0.04229 0.04226 3.13391 D20 -0.06507 0.00080 0.00000 0.05445 0.05442 -0.01065 D21 -0.04336 0.00086 0.00000 0.00372 0.00364 -0.03972 D22 3.08311 0.00094 0.00000 0.01588 0.01579 3.09890 D23 -0.02168 -0.00149 0.00000 0.00786 0.00797 -0.01372 D24 3.04961 0.00063 0.00000 -0.00781 -0.00778 3.04184 D25 3.12656 -0.00135 0.00000 -0.03112 -0.03111 3.09546 D26 -0.08533 0.00076 0.00000 -0.04678 -0.04685 -0.13218 D27 0.08960 0.00091 0.00000 -0.03578 -0.03574 0.05386 D28 -2.98494 -0.00197 0.00000 -0.02233 -0.02254 -3.00748 D29 -3.00597 0.00275 0.00000 -0.00291 -0.00247 -3.00845 D30 0.20267 -0.00013 0.00000 0.01054 0.01073 0.21340 D31 -0.70285 0.00060 0.00000 0.04150 0.04147 -0.66138 D32 1.33919 0.00165 0.00000 0.06597 0.06600 1.40519 D33 2.38915 -0.00148 0.00000 0.00673 0.00670 2.39585 D34 -1.85199 -0.00043 0.00000 0.03120 0.03123 -1.82076 D35 2.65051 0.00451 0.00000 -0.00403 -0.00405 2.64646 D36 -0.46231 0.00163 0.00000 -0.02603 -0.02602 -0.48832 D37 -1.86369 0.00012 0.00000 0.00624 0.00623 -1.85747 D38 -0.56025 0.00709 0.00000 -0.01898 -0.01899 -0.57924 D39 2.61012 0.00421 0.00000 -0.04098 -0.04096 2.56916 D40 1.20873 0.00271 0.00000 -0.00871 -0.00871 1.20002 Item Value Threshold Converged? Maximum Force 0.011832 0.000450 NO RMS Force 0.002724 0.000300 NO Maximum Displacement 0.145405 0.001800 NO RMS Displacement 0.030019 0.001200 NO Predicted change in Energy=-5.755147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666368 0.071173 0.485522 2 8 0 1.640520 0.010938 1.922685 3 8 0 2.934034 0.031746 -0.214120 4 6 0 -3.083234 -0.695273 0.052812 5 6 0 -1.883500 -1.400725 -0.122998 6 6 0 -1.855738 1.397355 0.184583 7 6 0 -3.064740 0.687615 0.237197 8 1 0 -4.029667 -1.235371 0.054185 9 1 0 -1.893457 -2.481260 -0.256279 10 1 0 -1.860755 2.478584 0.323733 11 1 0 -3.993073 1.226257 0.426722 12 6 0 -0.680312 -0.702027 -0.127925 13 6 0 -0.657816 0.709857 -0.006393 14 6 0 0.676071 -1.294857 -0.144752 15 6 0 0.728370 1.416963 -0.208747 16 1 0 0.752274 -2.210625 0.474573 17 1 0 1.009530 -1.618419 -1.148815 18 1 0 0.136368 2.257552 -0.634599 19 1 0 1.060156 1.339548 -1.296362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438657 0.000000 3 O 1.448458 2.497908 0.000000 4 C 4.830465 5.129231 6.066904 0.000000 5 C 3.890802 4.312347 5.026819 1.402830 0.000000 6 C 3.775519 4.143304 4.996575 2.429651 2.815071 7 C 4.777556 5.043633 6.051375 1.395249 2.426156 8 H 5.859857 6.098820 7.083129 1.089699 2.159808 9 H 4.442695 4.842307 5.442577 2.168146 1.088769 10 H 4.273452 4.572182 5.409834 3.411924 3.905013 11 H 5.776413 5.954182 7.058494 2.158679 3.413726 12 C 2.545793 3.177985 3.689085 2.409719 1.391354 13 C 2.460026 3.080938 3.661198 2.803667 2.443451 14 C 1.801103 2.628604 2.619749 3.811943 2.561852 15 C 1.781291 2.711444 2.604574 4.365579 3.842992 16 H 2.458107 2.796668 3.203529 4.145515 2.821406 17 H 2.440741 3.533705 2.701928 4.364267 3.077225 18 H 2.894101 3.721485 3.599715 4.422392 4.210059 19 H 2.269665 3.530480 2.528441 4.809204 4.189390 6 7 8 9 10 6 C 0.000000 7 C 1.402920 0.000000 8 H 3.416755 2.159271 0.000000 9 H 3.903772 3.414263 2.492393 0.000000 10 H 1.090158 2.159777 4.309327 4.993750 0.000000 11 H 2.157801 1.089889 2.489927 4.315155 2.475017 12 C 2.426250 2.783867 3.396439 2.157282 3.422532 13 C 1.394324 2.419320 3.893194 3.431105 2.164357 14 C 3.710326 4.250853 4.710317 2.832395 4.570976 15 C 2.613945 3.888251 5.453708 4.698125 2.848533 16 H 4.461315 4.798514 4.898450 2.758130 5.370228 17 H 4.368364 4.882468 5.194945 3.157285 5.214630 18 H 2.319372 3.670399 5.480036 5.169106 2.226153 19 H 3.270928 4.448773 5.861782 4.940058 3.528998 11 12 13 14 15 11 H 0.000000 12 C 3.873022 0.000000 13 C 3.402675 1.417284 0.000000 14 C 5.336994 1.480374 2.411903 0.000000 15 C 4.767831 2.545788 1.569222 2.713079 0.000000 16 H 5.859417 2.165912 3.278551 1.108151 3.691461 17 H 5.966619 2.176593 3.083187 1.106359 3.190035 18 H 4.386600 3.111719 1.849523 3.626409 1.112837 19 H 5.340128 2.926175 2.238741 2.900659 1.139728 16 17 18 19 16 H 0.000000 17 H 1.747076 0.000000 18 H 4.644804 4.006243 0.000000 19 H 3.979287 2.962078 1.460837 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 16 0 1.733366 -0.035087 -0.145844 2 8 0 1.812607 -0.047400 -1.582264 3 8 0 2.945524 0.059751 0.641373 4 6 0 -3.044316 0.675588 -0.100171 5 6 0 -1.869591 1.408174 0.126260 6 6 0 -1.784662 -1.400998 -0.034879 7 6 0 -2.995200 -0.714329 -0.211704 8 1 0 -3.994690 1.199643 -0.198143 9 1 0 -1.902693 2.493732 0.202989 10 1 0 -1.766051 -2.487785 -0.118509 11 1 0 -3.900335 -1.276658 -0.440556 12 6 0 -0.661478 0.730046 0.254599 13 6 0 -0.612638 -0.685611 0.207444 14 6 0 0.682552 1.344716 0.339857 15 6 0 0.763538 -1.359293 0.546190 16 1 0 0.792792 2.229391 -0.318321 17 1 0 0.937191 1.723529 1.347671 18 1 0 0.152246 -2.186891 0.970231 19 1 0 1.013404 -1.222124 1.649699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4634086 0.7124206 0.6364254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0916763642 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008461 -0.002193 0.000850 Ang= -1.01 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) = -0.106617348940E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9997 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 16 0.021104849 0.022072263 0.014667768 2 8 0.000483342 0.000878182 0.000041383 3 8 -0.000808550 -0.000549826 0.000033778 4 6 0.000297257 -0.000242734 -0.000074498 5 6 -0.000412949 -0.000328713 -0.000368688 6 6 0.000494094 0.000356093 0.003360425 7 6 0.000029659 -0.000067848 -0.000016813 8 1 0.000000576 0.000058583 0.000353791 9 1 -0.000017482 0.000011859 0.000802605 10 1 0.000156932 0.000067424 -0.000283380 11 1 -0.000101214 -0.000039275 -0.000786007 12 6 -0.001022397 0.000502813 0.002237069 13 6 0.000760066 0.000332392 -0.010098467 14 6 0.003677202 0.004732580 0.000030733 15 6 -0.061996311 -0.068866311 -0.036597376 16 1 0.000623500 0.001088915 0.000222738 17 1 -0.000610488 -0.000798892 0.000029999 18 1 0.037110926 0.040932627 0.027689665 19 1 0.000230988 -0.000140135 -0.001244727 ------------------------------------------------------------------- Cartesian Forces: Max 0.068866311 RMS 0.016253205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011707725 RMS 0.002673098 Search for a saddle point. Step number 97 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03200 0.01040 0.01315 0.02012 0.02500 Eigenvalues --- 0.02805 0.03016 0.03120 0.03466 0.04431 Eigenvalues --- 0.06115 0.06751 0.07473 0.07870 0.08990 Eigenvalues --- 0.09406 0.10922 0.10991 0.11048 0.11704 Eigenvalues --- 0.14096 0.14338 0.15332 0.15779 0.16334 Eigenvalues --- 0.17228 0.20812 0.22812 0.23628 0.25005 Eigenvalues --- 0.25325 0.25822 0.26285 0.26482 0.26878 Eigenvalues --- 0.27791 0.28163 0.29410 0.33294 0.36407 Eigenvalues --- 0.40161 0.47181 0.48486 0.51615 0.52433 Eigenvalues --- 0.53321 0.54625 0.68647 0.71771 1.09007 Eigenvalues --- 6.47975 Eigenvectors required to have negative eigenvalues: D2 D5 A26 D36 A30 1 -0.48179 -0.46907 0.41736 -0.28731 -0.27488 D39 A28 A27 A25 D6 1 -0.25047 0.17274 -0.12199 0.09378 0.08939 RFO step: Lambda0=1.799687880D-05 Lambda=-4.62707543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01598450 RMS(Int)= 0.00026001 Iteration 2 RMS(Cart)= 0.00025196 RMS(Int)= 0.00001557 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71867 0.00000 0.00000 0.00110 0.00110 2.71977 R2 2.73719 -0.00071 0.00000 0.00010 0.00010 2.73729 R3 3.36615 -0.00024 0.00000 -0.00527 -0.00527 3.36088 R4 2.65096 0.00060 0.00000 -0.00045 -0.00044 2.65052 R5 2.63664 0.00156 0.00000 0.00022 0.00022 2.63686 R6 2.05923 -0.00003 0.00000 0.00011 0.00011 2.05934 R7 2.05748 -0.00011 0.00000 -0.00053 -0.00053 2.05694 R8 2.62928 -0.00030 0.00000 -0.00025 -0.00024 2.62904 R9 2.65113 0.00076 0.00000 0.00063 0.00063 2.65176 R10 2.06010 0.00003 0.00000 -0.00021 -0.00021 2.05989 R11 2.63489 -0.00093 0.00000 0.00092 0.00092 2.63581 R12 2.05959 -0.00007 0.00000 -0.00006 -0.00006 2.05953 R13 2.67828 -0.00689 0.00000 -0.00118 -0.00118 2.67710 R14 2.79750 0.00137 0.00000 0.00295 0.00295 2.80045 R15 2.96540 -0.00657 0.00000 -0.00156 -0.00156 2.96384 R16 2.09410 -0.00073 0.00000 0.00079 0.00079 2.09489 R17 2.09072 0.00002 0.00000 0.00127 0.00127 2.09198 R18 2.10296 0.00058 0.00000 0.00275 0.00275 2.10570 R19 2.15377 0.00126 0.00000 0.00652 0.00652 2.16029 A1 2.09106 0.00009 0.00000 0.00160 0.00160 2.09266 A2 1.99492 -0.00111 0.00000 -0.00595 -0.00595 1.98897 A3 1.86833 0.00066 0.00000 0.00344 0.00344 1.87177 A4 2.09861 0.00026 0.00000 0.00092 0.00091 2.09952 A5 2.08713 -0.00002 0.00000 0.00000 0.00000 2.08713 A6 2.09739 -0.00024 0.00000 -0.00097 -0.00097 2.09642 A7 2.10203 0.00100 0.00000 0.00084 0.00081 2.10284 A8 2.07999 -0.00215 0.00000 -0.00261 -0.00264 2.07736 A9 2.10116 0.00115 0.00000 0.00174 0.00170 2.10286 A10 2.08634 0.00155 0.00000 -0.00033 -0.00032 2.08601 A11 2.08987 -0.00273 0.00000 -0.00169 -0.00171 2.08817 A12 2.10652 0.00120 0.00000 0.00201 0.00202 2.10854 A13 2.10353 0.00006 0.00000 0.00125 0.00124 2.10476 A14 2.09616 -0.00016 0.00000 -0.00096 -0.00095 2.09521 A15 2.08349 0.00010 0.00000 -0.00029 -0.00029 2.08321 A16 2.11027 0.00150 0.00000 0.00315 0.00314 2.11341 A17 2.20343 0.00787 0.00000 0.00109 0.00107 2.20451 A18 1.96640 -0.00942 0.00000 -0.00352 -0.00354 1.96287 A19 2.08208 0.00307 0.00000 -0.00048 -0.00049 2.08159 A20 2.15845 0.00882 0.00000 -0.00155 -0.00156 2.15689 A21 2.03964 -0.01171 0.00000 0.00244 0.00244 2.04208 A22 1.96881 0.00089 0.00000 -0.00125 -0.00126 1.96755 A23 1.98623 -0.00063 0.00000 -0.00584 -0.00585 1.98039 A24 1.81811 -0.00010 0.00000 -0.00251 -0.00253 1.81558 A25 1.64533 -0.00515 0.00000 0.00997 0.00997 1.65530 A26 3.13269 0.00120 0.00000 0.00143 0.00142 3.13410 A27 1.73891 -0.00064 0.00000 0.00368 0.00373 1.74264 A28 1.49050 0.00594 0.00000 -0.00882 -0.00886 1.48164 A29 1.92794 -0.00082 0.00000 -0.01336 -0.01338 1.91457 A30 1.41111 -0.00050 0.00000 -0.00497 -0.00502 1.40609 D1 -1.35547 -0.00238 0.00000 -0.02265 -0.02264 -1.37811 D2 -0.48910 0.00043 0.00000 0.01076 0.01076 -0.47834 D3 2.97978 -0.00036 0.00000 -0.01162 -0.01163 2.96815 D4 2.56891 -0.00215 0.00000 -0.02289 -0.02287 2.54604 D5 -2.84791 0.00066 0.00000 0.01053 0.01053 -2.83738 D6 0.62098 -0.00012 0.00000 -0.01185 -0.01186 0.60911 D7 3.12991 -0.00073 0.00000 0.02524 0.02524 -3.12804 D8 -0.01414 -0.00043 0.00000 0.01037 0.01038 -0.00377 D9 -0.00137 -0.00036 0.00000 0.03098 0.03097 0.02960 D10 3.13777 -0.00007 0.00000 0.01611 0.01611 -3.12931 D11 0.05415 -0.00029 0.00000 -0.01001 -0.01001 0.04414 D12 -3.08445 -0.00003 0.00000 -0.00986 -0.00987 -3.09432 D13 -3.09782 -0.00065 0.00000 -0.01577 -0.01577 -3.11359 D14 0.04676 -0.00039 0.00000 -0.01562 -0.01562 0.03114 D15 -0.03979 0.00042 0.00000 -0.00115 -0.00116 -0.04095 D16 3.01105 -0.00069 0.00000 0.00925 0.00926 3.02032 D17 3.09935 0.00071 0.00000 -0.01602 -0.01603 3.08332 D18 -0.13299 -0.00040 0.00000 -0.00561 -0.00561 -0.13860 D19 3.13391 0.00049 0.00000 0.00043 0.00042 3.13434 D20 -0.01065 0.00023 0.00000 0.00028 0.00028 -0.01037 D21 -0.03972 0.00100 0.00000 0.00022 0.00021 -0.03951 D22 3.09890 0.00075 0.00000 0.00007 0.00006 3.09897 D23 -0.01372 -0.00101 0.00000 0.00898 0.00898 -0.00474 D24 3.04184 0.00110 0.00000 0.01495 0.01494 3.05678 D25 3.09546 -0.00048 0.00000 0.00872 0.00872 3.10417 D26 -0.13218 0.00163 0.00000 0.01469 0.01468 -0.11750 D27 0.05386 0.00038 0.00000 -0.00851 -0.00851 0.04535 D28 -3.00748 -0.00254 0.00000 -0.01389 -0.01390 -3.02138 D29 -3.00845 0.00058 0.00000 -0.01777 -0.01777 -3.02621 D30 0.21340 -0.00234 0.00000 -0.02315 -0.02316 0.19024 D31 -0.66138 -0.00064 0.00000 -0.01071 -0.01071 -0.67209 D32 1.40519 -0.00058 0.00000 -0.01908 -0.01906 1.38613 D33 2.39585 -0.00126 0.00000 -0.00076 -0.00077 2.39508 D34 -1.82076 -0.00120 0.00000 -0.00913 -0.00913 -1.82989 D35 2.64646 0.00156 0.00000 0.02028 0.02031 2.66677 D36 -0.48832 0.00065 0.00000 0.01938 0.01939 -0.46893 D37 -1.85747 -0.00130 0.00000 0.02614 0.02609 -1.83138 D38 -0.57924 0.00427 0.00000 0.02598 0.02602 -0.55322 D39 2.56916 0.00336 0.00000 0.02509 0.02510 2.59426 D40 1.20002 0.00141 0.00000 0.03184 0.03180 1.23181 Item Value Threshold Converged? Maximum Force 0.011708 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.067315 0.001800 NO RMS Displacement 0.016024 0.001200 NO Predicted change in Energy=-2.248451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674208 0.065100 0.481829 2 8 0 1.667105 0.002332 1.919684 3 8 0 2.931309 0.022931 -0.236577 4 6 0 -3.083395 -0.696754 0.055720 5 6 0 -1.883988 -1.403269 -0.116131 6 6 0 -1.857996 1.399530 0.170902 7 6 0 -3.066515 0.688340 0.223882 8 1 0 -4.029049 -1.238082 0.072269 9 1 0 -1.894410 -2.482136 -0.260152 10 1 0 -1.865888 2.482134 0.297807 11 1 0 -3.996697 1.227899 0.401164 12 6 0 -0.682332 -0.702189 -0.120655 13 6 0 -0.658590 0.709505 -0.004559 14 6 0 0.677249 -1.291342 -0.144389 15 6 0 0.729887 1.415748 -0.186811 16 1 0 0.759456 -2.204292 0.479063 17 1 0 0.995950 -1.624241 -1.150929 18 1 0 0.133348 2.261859 -0.598977 19 1 0 1.051750 1.355961 -1.282113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439242 0.000000 3 O 1.448512 2.499619 0.000000 4 C 4.837021 5.150759 6.064655 0.000000 5 C 3.895436 4.327876 5.023508 1.402596 0.000000 6 C 3.788647 4.175732 4.999851 2.430900 2.817579 7 C 4.788467 5.074791 6.052164 1.395367 2.426687 8 H 5.864568 6.115368 7.080404 1.089758 2.159645 9 H 4.446794 4.858873 5.437231 2.168190 1.088487 10 H 4.290478 4.611067 5.417227 3.412661 3.907433 11 H 5.789454 5.990540 7.060873 2.158180 3.413822 12 C 2.550490 3.190483 3.687497 2.407539 1.391226 13 C 2.468558 3.100268 3.662320 2.803725 2.444967 14 C 1.796110 2.629411 2.610862 3.812613 2.563837 15 C 1.778502 2.704337 2.605508 4.366074 3.845022 16 H 2.446817 2.787185 3.192116 4.149626 2.825542 17 H 2.445364 3.539047 2.700894 4.353997 3.068171 18 H 2.892774 3.715040 3.601766 4.419214 4.211407 19 H 2.272722 3.530223 2.530387 4.806543 4.194212 6 7 8 9 10 6 C 0.000000 7 C 1.403252 0.000000 8 H 3.417630 2.158833 0.000000 9 H 3.905696 3.414680 2.492961 0.000000 10 H 1.090045 2.159784 4.309308 4.995608 0.000000 11 H 2.157897 1.089858 2.488028 4.315241 2.474699 12 C 2.425782 2.781476 3.394837 2.157962 3.422840 13 C 1.394811 2.418829 3.893454 3.432076 2.165920 14 C 3.710481 4.250945 4.711583 2.836339 4.571893 15 C 2.612539 3.887218 5.455035 4.699554 2.847821 16 H 4.464701 4.803175 4.901920 2.768870 5.374744 17 H 4.362962 4.872552 5.186130 3.143827 5.210688 18 H 2.302559 3.659533 5.479571 5.170308 2.202201 19 H 3.252656 4.435521 5.863269 4.945224 3.503858 11 12 13 14 15 11 H 0.000000 12 C 3.870731 0.000000 13 C 3.402397 1.416659 0.000000 14 C 5.337601 1.481932 2.409856 0.000000 15 C 4.766718 2.546448 1.568395 2.707934 0.000000 16 H 5.865748 2.166731 3.276424 1.108570 3.680889 17 H 5.955688 2.174459 3.081888 1.107029 3.200288 18 H 4.373400 3.111223 1.841277 3.623219 1.114291 19 H 5.323217 2.931212 2.230541 2.905663 1.143178 16 17 18 19 16 H 0.000000 17 H 1.746214 0.000000 18 H 4.636883 4.018769 0.000000 19 H 3.982784 2.983610 1.459722 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 16 0 1.738038 -0.034086 -0.143325 2 8 0 1.836507 -0.038228 -1.579188 3 8 0 2.938135 0.058783 0.662485 4 6 0 -3.045701 0.680781 -0.103588 5 6 0 -1.869670 1.411050 0.122094 6 6 0 -1.793427 -1.401423 -0.029344 7 6 0 -3.002056 -0.710259 -0.204346 8 1 0 -3.993123 1.207613 -0.214994 9 1 0 -1.901911 2.495190 0.213762 10 1 0 -1.780675 -2.488755 -0.105128 11 1 0 -3.910946 -1.270292 -0.423603 12 6 0 -0.664411 0.727640 0.247842 13 6 0 -0.617492 -0.687457 0.200713 14 6 0 0.683507 1.336027 0.343263 15 6 0 0.760993 -1.365188 0.517449 16 1 0 0.802050 2.220105 -0.314977 17 1 0 0.923515 1.719666 1.353576 18 1 0 0.144464 -2.199435 0.924349 19 1 0 1.000436 -1.250177 1.629337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4663309 0.7104030 0.6344677 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0012773759 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001964 0.001060 0.000467 Ang= -0.26 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) = -0.109787196678E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9997 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 16 0.020560940 0.023117801 0.015057252 2 8 0.000653044 0.000278600 -0.000325007 3 8 -0.000333190 -0.000074173 0.000148123 4 6 0.000054734 -0.000236109 0.000434724 5 6 -0.000412576 0.000216044 -0.001289091 6 6 -0.000159157 -0.000441245 0.003405975 7 6 0.000238045 0.000173415 0.000063692 8 1 -0.000035526 0.000090380 -0.000132397 9 1 0.000099168 -0.000161436 0.001507301 10 1 0.000211629 0.000005399 -0.000197091 11 1 -0.000101573 -0.000011054 -0.000678200 12 6 0.000842296 0.000366037 0.001849660 13 6 0.000294199 -0.000113161 -0.008149452 14 6 0.001590080 0.002564251 0.000676424 15 6 -0.062429784 -0.067308705 -0.040914846 16 1 0.000283141 0.000613732 0.000016987 17 1 -0.000116796 -0.000198192 0.000353465 18 1 0.038091902 0.041006951 0.028181166 19 1 0.000669424 0.000111467 -0.000008683 ------------------------------------------------------------------- Cartesian Forces: Max 0.067308705 RMS 0.016389835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007797042 RMS 0.001874984 Search for a saddle point. Step number 98 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03423 0.00683 0.01582 0.01690 0.02555 Eigenvalues --- 0.02803 0.03014 0.03431 0.04015 0.04300 Eigenvalues --- 0.06168 0.06483 0.07445 0.08017 0.08921 Eigenvalues --- 0.09512 0.10922 0.10992 0.11071 0.11655 Eigenvalues --- 0.14104 0.14339 0.15360 0.15781 0.16387 Eigenvalues --- 0.17227 0.20926 0.22851 0.23582 0.24993 Eigenvalues --- 0.25321 0.25823 0.26285 0.26481 0.26880 Eigenvalues --- 0.27785 0.28163 0.29350 0.33248 0.36411 Eigenvalues --- 0.40138 0.47192 0.48464 0.51609 0.52432 Eigenvalues --- 0.53329 0.54619 0.68682 0.71910 1.08770 Eigenvalues --- 6.46500 Eigenvectors required to have negative eigenvalues: D2 D5 A26 D36 D39 1 -0.47197 -0.46492 0.40664 -0.30314 -0.28174 A30 A28 A27 D6 D3 1 -0.26758 0.16070 -0.12163 0.10627 0.09922 RFO step: Lambda0=1.159576830D-05 Lambda=-4.50703144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350138 RMS(Int)= 0.01896903 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.01896009 Iteration 3 RMS(Cart)= 0.00001482 RMS(Int)= 0.01895117 Iteration 4 RMS(Cart)= 0.00001479 RMS(Int)= 0.01894227 Iteration 5 RMS(Cart)= 0.00001475 RMS(Int)= 0.01893339 Iteration 6 RMS(Cart)= 0.00001472 RMS(Int)= 0.01892454 Iteration 7 RMS(Cart)= 0.00001468 RMS(Int)= 0.01891570 Iteration 8 RMS(Cart)= 0.00001465 RMS(Int)= 0.01890688 Iteration 9 RMS(Cart)= 0.00001462 RMS(Int)= 0.01889809 Iteration 10 RMS(Cart)= 0.00001458 RMS(Int)= 0.01888931 Iteration 11 RMS(Cart)= 0.00001455 RMS(Int)= 0.01888055 Iteration 12 RMS(Cart)= 0.00001452 RMS(Int)= 0.01887182 Iteration 13 RMS(Cart)= 0.00001448 RMS(Int)= 0.01886310 Iteration 14 RMS(Cart)= 0.00001445 RMS(Int)= 0.01885441 Iteration 15 RMS(Cart)= 0.00001441 RMS(Int)= 0.01884573 Iteration 16 RMS(Cart)= 0.00001438 RMS(Int)= 0.01883708 Iteration 17 RMS(Cart)= 0.00001435 RMS(Int)= 0.01882845 Iteration 18 RMS(Cart)= 0.00001432 RMS(Int)= 0.01881983 Iteration 19 RMS(Cart)= 0.00001428 RMS(Int)= 0.01881124 Iteration 20 RMS(Cart)= 0.00001425 RMS(Int)= 0.01880266 Iteration 21 RMS(Cart)= 0.00001422 RMS(Int)= 0.01879410 Iteration 22 RMS(Cart)= 0.00001418 RMS(Int)= 0.01878557 Iteration 23 RMS(Cart)= 0.00001415 RMS(Int)= 0.01877705 Iteration 24 RMS(Cart)= 0.00001412 RMS(Int)= 0.01876855 Iteration 25 RMS(Cart)= 0.00001409 RMS(Int)= 0.01876008 Iteration 26 RMS(Cart)= 0.00001406 RMS(Int)= 0.01875162 Iteration 27 RMS(Cart)= 0.00001402 RMS(Int)= 0.01874318 Iteration 28 RMS(Cart)= 0.00001399 RMS(Int)= 0.01873476 Iteration 29 RMS(Cart)= 0.00001396 RMS(Int)= 0.01872636 Iteration 30 RMS(Cart)= 0.00001393 RMS(Int)= 0.01871798 Iteration 31 RMS(Cart)= 0.00001390 RMS(Int)= 0.01870961 Iteration 32 RMS(Cart)= 0.00001387 RMS(Int)= 0.01870127 Iteration 33 RMS(Cart)= 0.00001383 RMS(Int)= 0.01869294 Iteration 34 RMS(Cart)= 0.00001380 RMS(Int)= 0.01868464 Iteration 35 RMS(Cart)= 0.00001377 RMS(Int)= 0.01867635 Iteration 36 RMS(Cart)= 0.00001374 RMS(Int)= 0.01866808 Iteration 37 RMS(Cart)= 0.00001371 RMS(Int)= 0.01865983 Iteration 38 RMS(Cart)= 0.00001368 RMS(Int)= 0.01865160 Iteration 39 RMS(Cart)= 0.00001365 RMS(Int)= 0.01864338 Iteration 40 RMS(Cart)= 0.00001362 RMS(Int)= 0.01863519 Iteration 41 RMS(Cart)= 0.00001359 RMS(Int)= 0.01862701 Iteration 42 RMS(Cart)= 0.00001356 RMS(Int)= 0.01861885 Iteration 43 RMS(Cart)= 0.00001353 RMS(Int)= 0.01861071 Iteration 44 RMS(Cart)= 0.00001350 RMS(Int)= 0.01860259 Iteration 45 RMS(Cart)= 0.00001347 RMS(Int)= 0.01859449 Iteration 46 RMS(Cart)= 0.00001344 RMS(Int)= 0.01858640 Iteration 47 RMS(Cart)= 0.00001341 RMS(Int)= 0.01857833 Iteration 48 RMS(Cart)= 0.00001338 RMS(Int)= 0.01857028 Iteration 49 RMS(Cart)= 0.00001335 RMS(Int)= 0.01856225 Iteration 50 RMS(Cart)= 0.00001332 RMS(Int)= 0.01855423 Iteration 51 RMS(Cart)= 0.00001329 RMS(Int)= 0.01854624 Iteration 52 RMS(Cart)= 0.00001326 RMS(Int)= 0.01853826 Iteration 53 RMS(Cart)= 0.00001323 RMS(Int)= 0.01853030 Iteration 54 RMS(Cart)= 0.00001320 RMS(Int)= 0.01852235 Iteration 55 RMS(Cart)= 0.00001317 RMS(Int)= 0.01851443 Iteration 56 RMS(Cart)= 0.00001314 RMS(Int)= 0.01850652 Iteration 57 RMS(Cart)= 0.00001311 RMS(Int)= 0.01849862 Iteration 58 RMS(Cart)= 0.00001309 RMS(Int)= 0.01849075 Iteration 59 RMS(Cart)= 0.00001306 RMS(Int)= 0.01848289 Iteration 60 RMS(Cart)= 0.00001303 RMS(Int)= 0.01847505 Iteration 61 RMS(Cart)= 0.00001300 RMS(Int)= 0.01846723 Iteration 62 RMS(Cart)= 0.00001297 RMS(Int)= 0.01845942 Iteration 63 RMS(Cart)= 0.00001294 RMS(Int)= 0.01845163 Iteration 64 RMS(Cart)= 0.00001292 RMS(Int)= 0.01844386 Iteration 65 RMS(Cart)= 0.00001289 RMS(Int)= 0.01843611 Iteration 66 RMS(Cart)= 0.00001286 RMS(Int)= 0.01842837 Iteration 67 RMS(Cart)= 0.00001283 RMS(Int)= 0.01842065 Iteration 68 RMS(Cart)= 0.00001280 RMS(Int)= 0.01841294 Iteration 69 RMS(Cart)= 0.00001278 RMS(Int)= 0.01840525 Iteration 70 RMS(Cart)= 0.00001275 RMS(Int)= 0.01839758 Iteration 71 RMS(Cart)= 0.00001272 RMS(Int)= 0.01838993 Iteration 72 RMS(Cart)= 0.00001269 RMS(Int)= 0.01838229 Iteration 73 RMS(Cart)= 0.00001267 RMS(Int)= 0.01837467 Iteration 74 RMS(Cart)= 0.00001264 RMS(Int)= 0.01836706 Iteration 75 RMS(Cart)= 0.00001261 RMS(Int)= 0.01835947 Iteration 76 RMS(Cart)= 0.00001258 RMS(Int)= 0.01835190 Iteration 77 RMS(Cart)= 0.00001256 RMS(Int)= 0.01834434 Iteration 78 RMS(Cart)= 0.00001253 RMS(Int)= 0.01833680 Iteration 79 RMS(Cart)= 0.00001250 RMS(Int)= 0.01832928 Iteration 80 RMS(Cart)= 0.00001248 RMS(Int)= 0.01832177 Iteration 81 RMS(Cart)= 0.00001245 RMS(Int)= 0.01831428 Iteration 82 RMS(Cart)= 0.00001242 RMS(Int)= 0.01830680 Iteration 83 RMS(Cart)= 0.00001240 RMS(Int)= 0.01829934 Iteration 84 RMS(Cart)= 0.00001237 RMS(Int)= 0.01829189 Iteration 85 RMS(Cart)= 0.00001235 RMS(Int)= 0.01828447 Iteration 86 RMS(Cart)= 0.00001232 RMS(Int)= 0.01827705 Iteration 87 RMS(Cart)= 0.00001229 RMS(Int)= 0.01826966 Iteration 88 RMS(Cart)= 0.00001227 RMS(Int)= 0.01826227 Iteration 89 RMS(Cart)= 0.00001224 RMS(Int)= 0.01825491 Iteration 90 RMS(Cart)= 0.00001222 RMS(Int)= 0.01824756 Iteration 91 RMS(Cart)= 0.00001219 RMS(Int)= 0.01824022 Iteration 92 RMS(Cart)= 0.00001216 RMS(Int)= 0.01823290 Iteration 93 RMS(Cart)= 0.00001214 RMS(Int)= 0.01822560 Iteration 94 RMS(Cart)= 0.00001211 RMS(Int)= 0.01821831 Iteration 95 RMS(Cart)= 0.00001209 RMS(Int)= 0.01821104 Iteration 96 RMS(Cart)= 0.00001206 RMS(Int)= 0.01820378 Iteration 97 RMS(Cart)= 0.00001204 RMS(Int)= 0.01819654 Iteration 98 RMS(Cart)= 0.00001201 RMS(Int)= 0.01818931 Iteration 99 RMS(Cart)= 0.00001199 RMS(Int)= 0.01818210 Iteration100 RMS(Cart)= 0.00001196 RMS(Int)= 0.01817490 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.59D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00315124 RMS(Int)= 0.01707743 Iteration 2 RMS(Cart)= 0.00030053 RMS(Int)= 0.01689621 Iteration 3 RMS(Cart)= 0.00029374 RMS(Int)= 0.01671908 Iteration 4 RMS(Cart)= 0.00028718 RMS(Int)= 0.01654592 Iteration 5 RMS(Cart)= 0.00028085 RMS(Int)= 0.01637657 Iteration 6 RMS(Cart)= 0.00000623 RMS(Int)= 0.01637283 Iteration 7 RMS(Cart)= 0.00000622 RMS(Int)= 0.01636909 Iteration 8 RMS(Cart)= 0.00000621 RMS(Int)= 0.01636535 Iteration 9 RMS(Cart)= 0.00000620 RMS(Int)= 0.01636162 Iteration 10 RMS(Cart)= 0.00000619 RMS(Int)= 0.01635789 Iteration 11 RMS(Cart)= 0.00000618 RMS(Int)= 0.01635418 Iteration 12 RMS(Cart)= 0.00000617 RMS(Int)= 0.01635046 Iteration 13 RMS(Cart)= 0.00000616 RMS(Int)= 0.01634675 Iteration 14 RMS(Cart)= 0.00000615 RMS(Int)= 0.01634305 Iteration 15 RMS(Cart)= 0.00000614 RMS(Int)= 0.01633935 Iteration 16 RMS(Cart)= 0.00000613 RMS(Int)= 0.01633566 Iteration 17 RMS(Cart)= 0.00000612 RMS(Int)= 0.01633198 Iteration 18 RMS(Cart)= 0.00000612 RMS(Int)= 0.01632830 Iteration 19 RMS(Cart)= 0.00000611 RMS(Int)= 0.01632462 Iteration 20 RMS(Cart)= 0.00000610 RMS(Int)= 0.01632095 Iteration 21 RMS(Cart)= 0.00000609 RMS(Int)= 0.01631729 Iteration 22 RMS(Cart)= 0.00000608 RMS(Int)= 0.01631363 Iteration 23 RMS(Cart)= 0.00000607 RMS(Int)= 0.01630997 Iteration 24 RMS(Cart)= 0.00000606 RMS(Int)= 0.01630633 Iteration 25 RMS(Cart)= 0.00000605 RMS(Int)= 0.01630268 Iteration 26 RMS(Cart)= 0.00000604 RMS(Int)= 0.01629905 Iteration 27 RMS(Cart)= 0.00000603 RMS(Int)= 0.01629541 Iteration 28 RMS(Cart)= 0.00000603 RMS(Int)= 0.01629179 Iteration 29 RMS(Cart)= 0.00000602 RMS(Int)= 0.01628817 Iteration 30 RMS(Cart)= 0.00000601 RMS(Int)= 0.01628455 Iteration 31 RMS(Cart)= 0.00000600 RMS(Int)= 0.01628094 Iteration 32 RMS(Cart)= 0.00000599 RMS(Int)= 0.01627734 Iteration 33 RMS(Cart)= 0.00000598 RMS(Int)= 0.01627374 Iteration 34 RMS(Cart)= 0.00000597 RMS(Int)= 0.01627014 Iteration 35 RMS(Cart)= 0.00000596 RMS(Int)= 0.01626655 Iteration 36 RMS(Cart)= 0.00000595 RMS(Int)= 0.01626297 Iteration 37 RMS(Cart)= 0.00000595 RMS(Int)= 0.01625939 Iteration 38 RMS(Cart)= 0.00000594 RMS(Int)= 0.01625582 Iteration 39 RMS(Cart)= 0.00000593 RMS(Int)= 0.01625225 Iteration 40 RMS(Cart)= 0.00000592 RMS(Int)= 0.01624868 Iteration 41 RMS(Cart)= 0.00000591 RMS(Int)= 0.01624513 Iteration 42 RMS(Cart)= 0.00000590 RMS(Int)= 0.01624157 Iteration 43 RMS(Cart)= 0.00000589 RMS(Int)= 0.01623803 Iteration 44 RMS(Cart)= 0.00000589 RMS(Int)= 0.01623448 Iteration 45 RMS(Cart)= 0.00000588 RMS(Int)= 0.01623095 Iteration 46 RMS(Cart)= 0.00000587 RMS(Int)= 0.01622741 Iteration 47 RMS(Cart)= 0.00000586 RMS(Int)= 0.01622389 Iteration 48 RMS(Cart)= 0.00000585 RMS(Int)= 0.01622037 Iteration 49 RMS(Cart)= 0.00000584 RMS(Int)= 0.01621685 Iteration 50 RMS(Cart)= 0.00000583 RMS(Int)= 0.01621334 Iteration 51 RMS(Cart)= 0.00000583 RMS(Int)= 0.01620983 Iteration 52 RMS(Cart)= 0.00000582 RMS(Int)= 0.01620633 Iteration 53 RMS(Cart)= 0.00000581 RMS(Int)= 0.01620283 Iteration 54 RMS(Cart)= 0.00000580 RMS(Int)= 0.01619934 Iteration 55 RMS(Cart)= 0.00000579 RMS(Int)= 0.01619586 Iteration 56 RMS(Cart)= 0.00000578 RMS(Int)= 0.01619238 Iteration 57 RMS(Cart)= 0.00000578 RMS(Int)= 0.01618890 Iteration 58 RMS(Cart)= 0.00000577 RMS(Int)= 0.01618543 Iteration 59 RMS(Cart)= 0.00000576 RMS(Int)= 0.01618196 Iteration 60 RMS(Cart)= 0.00000575 RMS(Int)= 0.01617850 Iteration 61 RMS(Cart)= 0.00000574 RMS(Int)= 0.01617505 Iteration 62 RMS(Cart)= 0.00000573 RMS(Int)= 0.01617160 Iteration 63 RMS(Cart)= 0.00000573 RMS(Int)= 0.01616815 Iteration 64 RMS(Cart)= 0.00000572 RMS(Int)= 0.01616471 Iteration 65 RMS(Cart)= 0.00000571 RMS(Int)= 0.01616127 Iteration 66 RMS(Cart)= 0.00000570 RMS(Int)= 0.01615784 Iteration 67 RMS(Cart)= 0.00000569 RMS(Int)= 0.01615442 Iteration 68 RMS(Cart)= 0.00000568 RMS(Int)= 0.01615099 Iteration 69 RMS(Cart)= 0.00000568 RMS(Int)= 0.01614758 Iteration 70 RMS(Cart)= 0.00000567 RMS(Int)= 0.01614417 Iteration 71 RMS(Cart)= 0.00000566 RMS(Int)= 0.01614076 Iteration 72 RMS(Cart)= 0.00000565 RMS(Int)= 0.01613736 Iteration 73 RMS(Cart)= 0.00000564 RMS(Int)= 0.01613396 Iteration 74 RMS(Cart)= 0.00000564 RMS(Int)= 0.01613057 Iteration 75 RMS(Cart)= 0.00000563 RMS(Int)= 0.01612718 Iteration 76 RMS(Cart)= 0.00000562 RMS(Int)= 0.01612380 Iteration 77 RMS(Cart)= 0.00000561 RMS(Int)= 0.01612042 Iteration 78 RMS(Cart)= 0.00000560 RMS(Int)= 0.01611705 Iteration 79 RMS(Cart)= 0.00000560 RMS(Int)= 0.01611368 Iteration 80 RMS(Cart)= 0.00000559 RMS(Int)= 0.01611032 Iteration 81 RMS(Cart)= 0.00000558 RMS(Int)= 0.01610696 Iteration 82 RMS(Cart)= 0.00000557 RMS(Int)= 0.01610361 Iteration 83 RMS(Cart)= 0.00000556 RMS(Int)= 0.01610026 Iteration 84 RMS(Cart)= 0.00000556 RMS(Int)= 0.01609692 Iteration 85 RMS(Cart)= 0.00000555 RMS(Int)= 0.01609358 Iteration 86 RMS(Cart)= 0.00000554 RMS(Int)= 0.01609024 Iteration 87 RMS(Cart)= 0.00000553 RMS(Int)= 0.01608691 Iteration 88 RMS(Cart)= 0.00000552 RMS(Int)= 0.01608359 Iteration 89 RMS(Cart)= 0.00000552 RMS(Int)= 0.01608027 Iteration 90 RMS(Cart)= 0.00000551 RMS(Int)= 0.01607695 Iteration 91 RMS(Cart)= 0.00000550 RMS(Int)= 0.01607364 Iteration 92 RMS(Cart)= 0.00000549 RMS(Int)= 0.01607034 Iteration 93 RMS(Cart)= 0.00000549 RMS(Int)= 0.01606703 Iteration 94 RMS(Cart)= 0.00000548 RMS(Int)= 0.01606374 Iteration 95 RMS(Cart)= 0.00000547 RMS(Int)= 0.01606045 Iteration 96 RMS(Cart)= 0.00000546 RMS(Int)= 0.01605716 Iteration 97 RMS(Cart)= 0.00000545 RMS(Int)= 0.01605388 Iteration 98 RMS(Cart)= 0.00000545 RMS(Int)= 0.01605060 Iteration 99 RMS(Cart)= 0.00000544 RMS(Int)= 0.01604732 Iteration100 RMS(Cart)= 0.00000543 RMS(Int)= 0.01604406 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00280110 RMS(Int)= 0.01518434 Iteration 2 RMS(Cart)= 0.00023561 RMS(Int)= 0.01504227 Iteration 3 RMS(Cart)= 0.00023094 RMS(Int)= 0.01490303 Iteration 4 RMS(Cart)= 0.00022641 RMS(Int)= 0.01476652 Iteration 5 RMS(Cart)= 0.00022203 RMS(Int)= 0.01463266 Iteration 6 RMS(Cart)= 0.00021777 RMS(Int)= 0.01450137 Iteration 7 RMS(Cart)= 0.00021364 RMS(Int)= 0.01437257 Iteration 8 RMS(Cart)= 0.00020964 RMS(Int)= 0.01424619 Iteration 9 RMS(Cart)= 0.00020574 RMS(Int)= 0.01412216 Iteration 10 RMS(Cart)= 0.00020196 RMS(Int)= 0.01400041 Iteration 11 RMS(Cart)= 0.00019829 RMS(Int)= 0.01388087 Iteration 12 RMS(Cart)= 0.00019472 RMS(Int)= 0.01376350 Iteration 13 RMS(Cart)= 0.00019125 RMS(Int)= 0.01364821 Iteration 14 RMS(Cart)= 0.00018787 RMS(Int)= 0.01353497 Iteration 15 RMS(Cart)= 0.00018459 RMS(Int)= 0.01342370 Iteration 16 RMS(Cart)= 0.00018139 RMS(Int)= 0.01331437 Iteration 17 RMS(Cart)= 0.00017828 RMS(Int)= 0.01320691 Iteration 18 RMS(Cart)= 0.00000026 RMS(Int)= 0.01320676 ITry= 3 IFail=0 DXMaxC= 2.01D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71977 -0.00034 0.00000 0.00054 0.00010 2.71988 R2 2.73729 -0.00036 0.00000 0.00114 0.00021 2.73750 R3 3.36088 -0.00103 0.00000 -0.00237 -0.00040 3.36048 R4 2.65052 0.00049 0.00000 -0.00065 -0.00011 2.65041 R5 2.63686 0.00091 0.00000 -0.00078 -0.00013 2.63673 R6 2.05934 -0.00002 0.00000 0.00005 0.00001 2.05935 R7 2.05694 -0.00004 0.00000 0.00035 0.00006 2.05700 R8 2.62904 -0.00007 0.00000 0.00054 0.00009 2.62913 R9 2.65176 0.00014 0.00000 -0.00114 -0.00020 2.65156 R10 2.05989 -0.00002 0.00000 0.00075 0.00013 2.06002 R11 2.63581 -0.00051 0.00000 0.00238 0.00042 2.63623 R12 2.05953 -0.00003 0.00000 0.00006 0.00001 2.05955 R13 2.67710 -0.00446 0.00000 0.00112 0.00020 2.67729 R14 2.80045 0.00041 0.00000 -0.00269 -0.00047 2.79998 R15 2.96384 -0.00401 0.00000 0.00230 0.00041 2.96425 R16 2.09489 -0.00047 0.00000 0.00140 0.00024 2.09514 R17 2.09198 -0.00030 0.00000 0.00061 0.00011 2.09209 R18 2.10570 0.00032 0.00000 0.00281 0.00049 2.10619 R19 2.16029 0.00019 0.00000 0.00426 0.00075 2.16105 A1 2.09266 -0.00033 0.00000 0.00102 0.00018 2.09284 A2 1.98897 0.00024 0.00000 -0.00260 -0.00045 1.98852 A3 1.87177 -0.00010 0.00000 -0.00661 -0.00115 1.87062 A4 2.09952 0.00007 0.00000 -0.00153 -0.00026 2.09926 A5 2.08713 0.00005 0.00000 0.00081 0.00014 2.08727 A6 2.09642 -0.00012 0.00000 0.00070 0.00012 2.09654 A7 2.10284 0.00056 0.00000 -0.00048 -0.00008 2.10275 A8 2.07736 -0.00111 0.00000 0.00204 0.00035 2.07771 A9 2.10286 0.00057 0.00000 -0.00162 -0.00028 2.10258 A10 2.08601 0.00097 0.00000 -0.00256 -0.00045 2.08557 A11 2.08817 -0.00147 0.00000 0.00550 0.00095 2.08912 A12 2.10854 0.00052 0.00000 -0.00289 -0.00050 2.10804 A13 2.10476 -0.00008 0.00000 -0.00119 -0.00021 2.10456 A14 2.09521 -0.00006 0.00000 0.00103 0.00018 2.09539 A15 2.08321 0.00013 0.00000 0.00016 0.00003 2.08323 A16 2.11341 0.00064 0.00000 0.00182 0.00031 2.11372 A17 2.20451 0.00470 0.00000 -0.00704 -0.00123 2.20328 A18 1.96287 -0.00539 0.00000 0.00698 0.00121 1.96407 A19 2.08159 0.00196 0.00000 -0.00629 -0.00109 2.08050 A20 2.15689 0.00599 0.00000 -0.00384 -0.00067 2.15623 A21 2.04208 -0.00780 0.00000 0.01182 0.00204 2.04413 A22 1.96755 0.00039 0.00000 0.00243 0.00042 1.96798 A23 1.98039 0.00013 0.00000 -0.00153 -0.00027 1.98012 A24 1.81558 -0.00011 0.00000 -0.00132 -0.00023 1.81535 A25 1.65530 -0.00529 0.00000 0.01107 0.00192 1.65721 A26 3.13410 0.00051 0.00000 0.02087 0.00362 3.13773 A27 1.74264 -0.00064 0.00000 -0.00366 -0.00063 1.74201 A28 1.48164 0.00561 0.00000 0.00193 0.00034 1.48198 A29 1.91457 0.00051 0.00000 -0.00413 -0.00072 1.91385 A30 1.40609 0.00016 0.00000 -0.01625 -0.00282 1.40327 D1 -1.37811 -0.00125 0.00000 -0.04585 -0.00796 -1.38607 D2 -0.47834 0.00030 0.00000 -0.04101 -0.00777 -0.48610 D3 2.96815 -0.00052 0.00000 -0.04345 -0.00754 2.96061 D4 2.54604 -0.00091 0.00000 -0.03876 -0.00674 2.53930 D5 -2.83738 0.00064 0.00000 -0.03392 -0.00654 -2.84391 D6 0.60911 -0.00018 0.00000 -0.03636 -0.00631 0.60280 D7 -3.12804 -0.00121 0.00000 0.00910 0.00158 -3.12646 D8 -0.00377 -0.00047 0.00000 0.00543 0.00094 -0.00282 D9 0.02960 -0.00086 0.00000 0.01017 0.00177 0.03137 D10 -3.12931 -0.00013 0.00000 0.00649 0.00113 -3.12818 D11 0.04414 -0.00010 0.00000 -0.00575 -0.00100 0.04314 D12 -3.09432 0.00005 0.00000 -0.00507 -0.00088 -3.09520 D13 -3.11359 -0.00044 0.00000 -0.00682 -0.00118 -3.11477 D14 0.03114 -0.00029 0.00000 -0.00614 -0.00107 0.03008 D15 -0.04095 0.00014 0.00000 0.00261 0.00045 -0.04050 D16 3.02032 -0.00100 0.00000 0.03210 0.00557 3.02589 D17 3.08332 0.00087 0.00000 -0.00106 -0.00018 3.08314 D18 -0.13860 -0.00026 0.00000 0.02844 0.00494 -0.13366 D19 3.13434 0.00030 0.00000 -0.00404 -0.00070 3.13363 D20 -0.01037 0.00015 0.00000 -0.00472 -0.00082 -0.01119 D21 -0.03951 0.00098 0.00000 -0.00236 -0.00041 -0.03992 D22 3.09897 0.00083 0.00000 -0.00303 -0.00053 3.09844 D23 -0.00474 -0.00129 0.00000 0.01036 0.00180 -0.00294 D24 3.05678 0.00065 0.00000 0.03664 0.00636 3.06313 D25 3.10417 -0.00060 0.00000 0.01208 0.00210 3.10627 D26 -0.11750 0.00134 0.00000 0.03836 0.00666 -0.11084 D27 0.04535 0.00079 0.00000 -0.01066 -0.00185 0.04350 D28 -3.02138 -0.00163 0.00000 -0.03458 -0.00601 -3.02738 D29 -3.02621 0.00138 0.00000 -0.03580 -0.00622 -3.03243 D30 0.19024 -0.00103 0.00000 -0.05972 -0.01038 0.17987 D31 -0.67209 -0.00003 0.00000 -0.01321 -0.00229 -0.67438 D32 1.38613 0.00020 0.00000 -0.01426 -0.00248 1.38365 D33 2.39508 -0.00089 0.00000 0.01398 0.00243 2.39751 D34 -1.82989 -0.00066 0.00000 0.01293 0.00224 -1.82765 D35 2.66677 0.00160 0.00000 0.04342 0.00754 2.67431 D36 -0.46893 0.00121 0.00000 0.02703 0.00469 -0.46424 D37 -1.83138 -0.00104 0.00000 0.04307 0.00748 -1.82390 D38 -0.55322 0.00390 0.00000 0.06839 0.01188 -0.54134 D39 2.59426 0.00351 0.00000 0.05201 0.00903 2.60330 D40 1.23181 0.00126 0.00000 0.06804 0.01182 1.24363 Item Value Threshold Converged? Maximum Force 0.007797 0.000450 NO RMS Force 0.001875 0.000300 NO Maximum Displacement 0.020065 0.001800 NO RMS Displacement 0.006081 0.001200 NO Predicted change in Energy=-6.945832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676274 0.063234 0.479467 2 8 0 1.676168 -0.004428 1.917172 3 8 0 2.929894 0.024620 -0.245413 4 6 0 -3.084076 -0.697412 0.056444 5 6 0 -1.884175 -1.403799 -0.111977 6 6 0 -1.859295 1.399211 0.165600 7 6 0 -3.067787 0.688243 0.219379 8 1 0 -4.029473 -1.239147 0.074611 9 1 0 -1.894025 -2.483046 -0.253417 10 1 0 -1.867971 2.482425 0.287769 11 1 0 -3.998270 1.228407 0.393246 12 6 0 -0.682575 -0.702530 -0.117293 13 6 0 -0.658692 0.709561 -0.004838 14 6 0 0.676088 -1.293029 -0.144475 15 6 0 0.730260 1.417368 -0.179090 16 1 0 0.759449 -2.206038 0.478966 17 1 0 0.991441 -1.626641 -1.151896 18 1 0 0.134812 2.265991 -0.588359 19 1 0 1.053354 1.366040 -1.274873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439296 0.000000 3 O 1.448622 2.499890 0.000000 4 C 4.839262 5.157756 6.064674 0.000000 5 C 3.895997 4.330326 5.023291 1.402537 0.000000 6 C 3.792571 4.187804 4.999476 2.430603 2.816831 7 C 4.792118 5.086000 6.052157 1.395296 2.426391 8 H 5.866485 6.121592 7.080417 1.089763 2.159682 9 H 4.446088 4.858115 5.436787 2.168115 1.088519 10 H 4.295452 4.626047 5.417065 3.412299 3.906763 11 H 5.793575 6.003456 7.060909 2.158232 3.413672 12 C 2.550821 3.192188 3.687153 2.407782 1.391276 13 C 2.470700 3.107326 3.661279 2.804606 2.445318 14 C 1.796977 2.628886 2.612667 3.812342 2.562864 15 C 1.778291 2.703804 2.604329 4.367714 3.846916 16 H 2.447481 2.784941 3.195527 4.150561 2.825163 17 H 2.446634 3.538305 2.702956 4.351252 3.065985 18 H 2.892836 3.715948 3.599144 4.422529 4.215520 19 H 2.272233 3.529197 2.525984 4.811295 4.201597 6 7 8 9 10 6 C 0.000000 7 C 1.403147 0.000000 8 H 3.417438 2.158849 0.000000 9 H 3.904958 3.414428 2.492995 0.000000 10 H 1.090116 2.159473 4.309016 4.994944 0.000000 11 H 2.157826 1.089865 2.488237 4.315194 2.474239 12 C 2.425286 2.781516 3.395071 2.157864 3.422452 13 C 1.395032 2.419600 3.894347 3.432284 2.165877 14 C 3.711128 4.251402 4.710966 2.834341 4.573087 15 C 2.612458 3.887874 5.456784 4.701662 2.846596 16 H 4.466972 4.805411 4.902260 2.766594 5.377878 17 H 4.360995 4.869950 5.183054 3.141116 5.208963 18 H 2.301352 3.660378 5.483319 5.175105 2.196721 19 H 3.249552 4.435764 5.868836 4.954380 3.496042 11 12 13 14 15 11 H 0.000000 12 C 3.870788 0.000000 13 C 3.403007 1.416763 0.000000 14 C 5.338202 1.481686 2.410706 0.000000 15 C 4.766788 2.548311 1.568611 2.711159 0.000000 16 H 5.868445 2.166909 3.278095 1.108699 3.682792 17 H 5.952813 2.174101 3.081642 1.107087 3.206330 18 H 4.372927 3.114826 1.841906 3.627207 1.114550 19 H 5.321698 2.938099 2.230483 2.913894 1.143576 16 17 18 19 16 H 0.000000 17 H 1.746205 0.000000 18 H 4.639870 4.025415 0.000000 19 H 3.990247 2.995846 1.457715 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 16 0 1.739247 -0.033004 -0.142370 2 8 0 1.844337 -0.027021 -1.577812 3 8 0 2.935625 0.053268 0.669874 4 6 0 -3.046759 0.681837 -0.102297 5 6 0 -1.869707 1.410653 0.122393 6 6 0 -1.796180 -1.401101 -0.029832 7 6 0 -3.004540 -0.709188 -0.202880 8 1 0 -3.993668 1.209704 -0.213223 9 1 0 -1.900832 2.494743 0.215424 10 1 0 -1.784909 -2.488575 -0.104843 11 1 0 -3.914196 -1.268606 -0.420557 12 6 0 -0.664749 0.726261 0.246226 13 6 0 -0.618407 -0.688910 0.197651 14 6 0 0.682197 1.335359 0.346868 15 6 0 0.761010 -1.370107 0.503793 16 1 0 0.802031 2.221839 -0.308118 17 1 0 0.919122 1.715990 1.359107 18 1 0 0.145628 -2.208239 0.905119 19 1 0 1.001994 -1.267587 1.616979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4662268 0.7097926 0.6337241 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9446756117 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\ar3015\Transition Structures Comp\Exercise 3\SO2_Napth_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001990 0.000304 0.000050 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110480421577E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9997 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 16 0.020218033 0.022824715 0.015430607 2 8 0.000699010 0.000254206 -0.000395988 3 8 -0.000444036 -0.000171465 0.000134416 4 6 0.000061539 -0.000313435 0.000497443 5 6 -0.000459740 0.000218082 -0.001329432 6 6 -0.000010188 -0.000301761 0.003394717 7 6 0.000257683 0.000211003 0.000020610 8 1 -0.000030743 0.000092610 -0.000157450 9 1 0.000094851 -0.000155862 0.001526502 10 1 0.000206959 -0.000017479 -0.000152842 11 1 -0.000099245 -0.000018851 -0.000685305 12 6 0.000881039 0.000593759 0.001504919 13 6 0.000372054 -0.000222830 -0.007637075 14 6 0.001965817 0.002916493 0.000869487 15 6 -0.062587003 -0.067345016 -0.042007598 16 1 0.000293845 0.000704627 0.000004434 17 1 -0.000102797 -0.000130619 0.000400229 18 1 0.038025813 0.040786018 0.028596943 19 1 0.000657111 0.000075805 -0.000014618 ------------------------------------------------------------------- Cartesian Forces: Max 0.067345016 RMS 0.016440457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009411469 RMS 0.002169135 Search for a saddle point. Step number 99 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03615 0.00778 0.01439 0.01638 0.02554 Eigenvalues --- 0.02803 0.03012 0.03429 0.03893 0.04260 Eigenvalues --- 0.06203 0.06361 0.07467 0.07997 0.08952 Eigenvalues --- 0.09516 0.10923 0.10983 0.11073 0.11511 Eigenvalues --- 0.14064 0.14326 0.15379 0.15782 0.16420 Eigenvalues --- 0.17175 0.20977 0.22881 0.23592 0.24984 Eigenvalues --- 0.25317 0.25822 0.26286 0.26481 0.26882 Eigenvalues --- 0.27781 0.28163 0.29325 0.33261 0.36460 Eigenvalues --- 0.40132 0.47197 0.48454 0.51609 0.52431 Eigenvalues --- 0.53334 0.54612 0.68723 0.72140 1.08515 Eigenvalues --- 6.45618 Eigenvectors required to have negative eigenvalues: D2 D5 A26 D36 D39 1 -0.46760 -0.46378 0.40687 -0.29508 -0.28489 A30 A28 A27 D6 D3 1 -0.26887 0.15835 -0.11990 0.11865 0.11483 RFO step: Lambda0=1.179906011D-05 Lambda=-5.91119636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397888 RMS(Int)= 0.02151099 New curvilinear step failed, DQL= 4.44D+00 SP=-2.29D-01. ITry= 1 IFail=1 DXMaxC= 1.41D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00358099 RMS(Int)= 0.01938309 New curvilinear step failed, DQL= 4.44D+00 SP=-2.37D-01. ITry= 2 IFail=1 DXMaxC= 1.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00318310 RMS(Int)= 0.01724697 New curvilinear step failed, DQL= 4.44D+00 SP=-2.45D-01. ITry= 3 IFail=1 DXMaxC= 1.13D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00278522 RMS(Int)= 0.01510433 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.01509943 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.01509454 Iteration 4 RMS(Cart)= 0.00000810 RMS(Int)= 0.01508966 Iteration 5 RMS(Cart)= 0.00000809 RMS(Int)= 0.01508478 Iteration 6 RMS(Cart)= 0.00000808 RMS(Int)= 0.01507991 Iteration 7 RMS(Cart)= 0.00000807 RMS(Int)= 0.01507505 Iteration 8 RMS(Cart)= 0.00000805 RMS(Int)= 0.01507019 Iteration 9 RMS(Cart)= 0.00000804 RMS(Int)= 0.01506535 Iteration 10 RMS(Cart)= 0.00000803 RMS(Int)= 0.01506051 Iteration 11 RMS(Cart)= 0.00000802 RMS(Int)= 0.01505568 Iteration 12 RMS(Cart)= 0.00000801 RMS(Int)= 0.01505085 Iteration 13 RMS(Cart)= 0.00000799 RMS(Int)= 0.01504603 Iteration 14 RMS(Cart)= 0.00000798 RMS(Int)= 0.01504122 Iteration 15 RMS(Cart)= 0.00000797 RMS(Int)= 0.01503642 Iteration 16 RMS(Cart)= 0.00000796 RMS(Int)= 0.01503163 Iteration 17 RMS(Cart)= 0.00000795 RMS(Int)= 0.01502684 Iteration 18 RMS(Cart)= 0.00000793 RMS(Int)= 0.01502206 Iteration 19 RMS(Cart)= 0.00000792 RMS(Int)= 0.01501728 Iteration 20 RMS(Cart)= 0.00000791 RMS(Int)= 0.01501252 Iteration 21 RMS(Cart)= 0.00000790 RMS(Int)= 0.01500776 Iteration 22 RMS(Cart)= 0.00000789 RMS(Int)= 0.01500300 Iteration 23 RMS(Cart)= 0.00000787 RMS(Int)= 0.01499826 Iteration 24 RMS(Cart)= 0.00000786 RMS(Int)= 0.01499352 Iteration 25 RMS(Cart)= 0.00000785 RMS(Int)= 0.01498879 Iteration 26 RMS(Cart)= 0.00000784 RMS(Int)= 0.01498406 Iteration 27 RMS(Cart)= 0.00000783 RMS(Int)= 0.01497935 Iteration 28 RMS(Cart)= 0.00000782 RMS(Int)= 0.01497464 Iteration 29 RMS(Cart)= 0.00000780 RMS(Int)= 0.01496993 Iteration 30 RMS(Cart)= 0.00000779 RMS(Int)= 0.01496524 Iteration 31 RMS(Cart)= 0.00000778 RMS(Int)= 0.01496055 Iteration 32 RMS(Cart)= 0.00000777 RMS(Int)= 0.01495587 Iteration 33 RMS(Cart)= 0.00000776 RMS(Int)= 0.01495119 Iteration 34 RMS(Cart)= 0.00000775 RMS(Int)= 0.01494652 Iteration 35 RMS(Cart)= 0.00000773 RMS(Int)= 0.01494186 Iteration 36 RMS(Cart)= 0.00000772 RMS(Int)= 0.01493721 Iteration 37 RMS(Cart)= 0.00000771 RMS(Int)= 0.01493256 Iteration 38 RMS(Cart)= 0.00000770 RMS(Int)= 0.01492792 Iteration 39 RMS(Cart)= 0.00000769 RMS(Int)= 0.01492329 Iteration 40 RMS(Cart)= 0.00000768 RMS(Int)= 0.01491866 Iteration 41 RMS(Cart)= 0.00000767 RMS(Int)= 0.01491404 Iteration 42 RMS(Cart)= 0.00000765 RMS(Int)= 0.01490943 Iteration 43 RMS(Cart)= 0.00000764 RMS(Int)= 0.01490482 Iteration 44 RMS(Cart)= 0.00000763 RMS(Int)= 0.01490022 Iteration 45 RMS(Cart)= 0.00000762 RMS(Int)= 0.01489563 Iteration 46 RMS(Cart)= 0.00000761 RMS(Int)= 0.01489104 Iteration 47 RMS(Cart)= 0.00000760 RMS(Int)= 0.01488646 Iteration 48 RMS(Cart)= 0.00000759 RMS(Int)= 0.01488189 Iteration 49 RMS(Cart)= 0.00000758 RMS(Int)= 0.01487733 Iteration 50 RMS(Cart)= 0.00000756 RMS(Int)= 0.01487277 Iteration 51 RMS(Cart)= 0.00000755 RMS(Int)= 0.01486821 Iteration 52 RMS(Cart)= 0.00000754 RMS(Int)= 0.01486367 Iteration 53 RMS(Cart)= 0.00000753 RMS(Int)= 0.01485913 Iteration 54 RMS(Cart)= 0.00000752 RMS(Int)= 0.01485460 Iteration 55 RMS(Cart)= 0.00000751 RMS(Int)= 0.01485007 Iteration 56 RMS(Cart)= 0.00000750 RMS(Int)= 0.01484555 Iteration 57 RMS(Cart)= 0.00000749 RMS(Int)= 0.01484104 Iteration 58 RMS(Cart)= 0.00000748 RMS(Int)= 0.01483653 Iteration 59 RMS(Cart)= 0.00000747 RMS(Int)= 0.01483203 Iteration 60 RMS(Cart)= 0.00000745 RMS(Int)= 0.01482754 Iteration 61 RMS(Cart)= 0.00000744 RMS(Int)= 0.01482305 Iteration 62 RMS(Cart)= 0.00000743 RMS(Int)= 0.01481857 Iteration 63 RMS(Cart)= 0.00000742 RMS(Int)= 0.01481410 Iteration 64 RMS(Cart)= 0.00000741 RMS(Int)= 0.01480963 Iteration 65 RMS(Cart)= 0.00000740 RMS(Int)= 0.01480517 Iteration 66 RMS(Cart)= 0.00000739 RMS(Int)= 0.01480072 Iteration 67 RMS(Cart)= 0.00000738 RMS(Int)= 0.01479627 Iteration 68 RMS(Cart)= 0.00000737 RMS(Int)= 0.01479183 Iteration 69 RMS(Cart)= 0.00000736 RMS(Int)= 0.01478740 Iteration 70 RMS(Cart)= 0.00000735 RMS(Int)= 0.01478297 Iteration 71 RMS(Cart)= 0.00000734 RMS(Int)= 0.01477854 Iteration 72 RMS(Cart)= 0.00000733 RMS(Int)= 0.01477413 Iteration 73 RMS(Cart)= 0.00000732 RMS(Int)= 0.01476972 Iteration 74 RMS(Cart)= 0.00000731 RMS(Int)= 0.01476532 Iteration 75 RMS(Cart)= 0.00000729 RMS(Int)= 0.01476092 Iteration 76 RMS(Cart)= 0.00000728 RMS(Int)= 0.01475653 Iteration 77 RMS(Cart)= 0.00000727 RMS(Int)= 0.01475215 Iteration 78 RMS(Cart)= 0.00000726 RMS(Int)= 0.01474777 Iteration 79 RMS(Cart)= 0.00000725 RMS(Int)= 0.01474340 Iteration 80 RMS(Cart)= 0.00000724 RMS(Int)= 0.01473903 Iteration 81 RMS(Cart)= 0.00000723 RMS(Int)= 0.01473467 Iteration 82 RMS(Cart)= 0.00000722 RMS(Int)= 0.01473032 Iteration 83 RMS(Cart)= 0.00000721 RMS(Int)= 0.01472597 Iteration 84 RMS(Cart)= 0.00000720 RMS(Int)= 0.01472163 Iteration 85 RMS(Cart)= 0.00000719 RMS(Int)= 0.01471730 Iteration 86 RMS(Cart)= 0.00000718 RMS(Int)= 0.01471297 Iteration 87 RMS(Cart)= 0.00000717 RMS(Int)= 0.01470865 Iteration 88 RMS(Cart)= 0.00000716 RMS(Int)= 0.01470433 Iteration 89 RMS(Cart)= 0.00000715 RMS(Int)= 0.01470002 Iteration 90 RMS(Cart)= 0.00000714 RMS(Int)= 0.01469572 Iteration 91 RMS(Cart)= 0.00000713 RMS(Int)= 0.01469142 Iteration 92 RMS(Cart)= 0.00000712 RMS(Int)= 0.01468713 Iteration 93 RMS(Cart)= 0.00000711 RMS(Int)= 0.01468285 Iteration 94 RMS(Cart)= 0.00000710 RMS(Int)= 0.01467857 Iteration 95 RMS(Cart)= 0.00000709 RMS(Int)= 0.01467430 Iteration 96 RMS(Cart)= 0.00000708 RMS(Int)= 0.01467003 Iteration 97 RMS(Cart)= 0.00000707 RMS(Int)= 0.01466577 Iteration 98 RMS(Cart)= 0.00000706 RMS(Int)= 0.01466151 Iteration 99 RMS(Cart)= 0.00000705 RMS(Int)= 0.01465726 Iteration100 RMS(Cart)= 0.00000704 RMS(Int)= 0.01465302 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.25D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00238733 RMS(Int)= 0.01295644 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.01295438 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.01295233 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.01295028 Iteration 5 RMS(Cart)= 0.00000340 RMS(Int)= 0.01294823 Iteration 6 RMS(Cart)= 0.00000339 RMS(Int)= 0.01294618 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.01294414 Iteration 8 RMS(Cart)= 0.00000339 RMS(Int)= 0.01294210 Iteration 9 RMS(Cart)= 0.00000338 RMS(Int)= 0.01294006 Iteration 10 RMS(Cart)= 0.00000338 RMS(Int)= 0.01293802 Iteration 11 RMS(Cart)= 0.00000338 RMS(Int)= 0.01293598 Iteration 12 RMS(Cart)= 0.00000337 RMS(Int)= 0.01293395 Iteration 13 RMS(Cart)= 0.00000337 RMS(Int)= 0.01293191 Iteration 14 RMS(Cart)= 0.00000337 RMS(Int)= 0.01292988 Iteration 15 RMS(Cart)= 0.00000336 RMS(Int)= 0.01292785 Iteration 16 RMS(Cart)= 0.00000336 RMS(Int)= 0.01292583 Iteration 17 RMS(Cart)= 0.00000336 RMS(Int)= 0.01292380 Iteration 18 RMS(Cart)= 0.00000336 RMS(Int)= 0.01292178 Iteration 19 RMS(Cart)= 0.00000335 RMS(Int)= 0.01291975 Iteration 20 RMS(Cart)= 0.00000335 RMS(Int)= 0.01291774 Iteration 21 RMS(Cart)= 0.00000335 RMS(Int)= 0.01291572 Iteration 22 RMS(Cart)= 0.00000334 RMS(Int)= 0.01291370 Iteration 23 RMS(Cart)= 0.00000334 RMS(Int)= 0.01291169 Iteration 24 RMS(Cart)= 0.00000334 RMS(Int)= 0.01290968 Iteration 25 RMS(Cart)= 0.00000333 RMS(Int)= 0.01290767 Iteration 26 RMS(Cart)= 0.00000333 RMS(Int)= 0.01290566 Iteration 27 RMS(Cart)= 0.00000333 RMS(Int)= 0.01290365 Iteration 28 RMS(Cart)= 0.00000332 RMS(Int)= 0.01290165 Iteration 29 RMS(Cart)= 0.00000332 RMS(Int)= 0.01289964 Iteration 30 RMS(Cart)= 0.00000332 RMS(Int)= 0.01289764 Iteration 31 RMS(Cart)= 0.00000331 RMS(Int)= 0.01289564 Iteration 32 RMS(Cart)= 0.00000331 RMS(Int)= 0.01289365 Iteration 33 RMS(Cart)= 0.00000331 RMS(Int)= 0.01289165 Iteration 34 RMS(Cart)= 0.00000330 RMS(Int)= 0.01288966 Iteration 35 RMS(Cart)= 0.00000330 RMS(Int)= 0.01288767 Iteration 36 RMS(Cart)= 0.00000330 RMS(Int)= 0.01288568 Iteration 37 RMS(Cart)= 0.00000330 RMS(Int)= 0.01288369 Iteration 38 RMS(Cart)= 0.00000329 RMS(Int)= 0.01288171 Iteration 39 RMS(Cart)= 0.00000329 RMS(Int)= 0.01287972 Iteration 40 RMS(Cart)= 0.00000329 RMS(Int)= 0.01287774 Iteration 41 RMS(Cart)= 0.00000328 RMS(Int)= 0.01287576 Iteration 42 RMS(Cart)= 0.00000328 RMS(Int)= 0.01287378 Iteration 43 RMS(Cart)= 0.00000328 RMS(Int)= 0.01287180 Iteration 44 RMS(Cart)= 0.00000327 RMS(Int)= 0.01286983 Iteration 45 RMS(Cart)= 0.00000327 RMS(Int)= 0.01286786 Iteration 46 RMS(Cart)= 0.00000327 RMS(Int)= 0.01286589 Iteration 47 RMS(Cart)= 0.00000327 RMS(Int)= 0.01286392 Iteration 48 RMS(Cart)= 0.00000326 RMS(Int)= 0.01286195 Iteration 49 RMS(Cart)= 0.00000326 RMS(Int)= 0.01285998 Iteration 50 RMS(Cart)= 0.00000326 RMS(Int)= 0.01285802 Iteration 51 RMS(Cart)= 0.00000325 RMS(Int)= 0.01285606 Iteration 52 RMS(Cart)= 0.00000325 RMS(Int)= 0.01285410 Iteration 53 RMS(Cart)= 0.00000325 RMS(Int)= 0.01285214 Iteration 54 RMS(Cart)= 0.00000324 RMS(Int)= 0.01285018 Iteration 55 RMS(Cart)= 0.00000324 RMS(Int)= 0.01284823 Iteration 56 RMS(Cart)= 0.00000324 RMS(Int)= 0.01284628 Iteration 57 RMS(Cart)= 0.00000323 RMS(Int)= 0.01284433 Iteration 58 RMS(Cart)= 0.00000323 RMS(Int)= 0.01284238 Iteration 59 RMS(Cart)= 0.00000323 RMS(Int)= 0.01284043 Iteration 60 RMS(Cart)= 0.00000323 RMS(Int)= 0.01283848 Iteration 61 RMS(Cart)= 0.00000322 RMS(Int)= 0.01283654 Iteration 62 RMS(Cart)= 0.00000322 RMS(Int)= 0.01283460 Iteration 63 RMS(Cart)= 0.00000322 RMS(Int)= 0.01283266 Iteration 64 RMS(Cart)= 0.00000321 RMS(Int)= 0.01283072 Iteration 65 RMS(Cart)= 0.00000321 RMS(Int)= 0.01282878 Iteration 66 RMS(Cart)= 0.00000321 RMS(Int)= 0.01282685 Iteration 67 RMS(Cart)= 0.00000320 RMS(Int)= 0.01282492 Iteration 68 RMS(Cart)= 0.00000320 RMS(Int)= 0.01282298 Iteration 69 RMS(Cart)= 0.00000320 RMS(Int)= 0.01282106 Iteration 70 RMS(Cart)= 0.00000320 RMS(Int)= 0.01281913 Iteration 71 RMS(Cart)= 0.00000319 RMS(Int)= 0.01281720 Iteration 72 RMS(Cart)= 0.00000319 RMS(Int)= 0.01281528 Iteration 73 RMS(Cart)= 0.00000319 RMS(Int)= 0.01281336 Iteration 74 RMS(Cart)= 0.00000318 RMS(Int)= 0.01281144 Iteration 75 RMS(Cart)= 0.00000318 RMS(Int)= 0.01280952 Iteration 76 RMS(Cart)= 0.00000318 RMS(Int)= 0.01280760 Iteration 77 RMS(Cart)= 0.00000318 RMS(Int)= 0.01280568 Iteration 78 RMS(Cart)= 0.00000317 RMS(Int)= 0.01280377 Iteration 79 RMS(Cart)= 0.00000317 RMS(Int)= 0.01280186 Iteration 80 RMS(Cart)= 0.00000317 RMS(Int)= 0.01279995 Iteration 81 RMS(Cart)= 0.00000316 RMS(Int)= 0.01279804 Iteration 82 RMS(Cart)= 0.00000316 RMS(Int)= 0.01279613 Iteration 83 RMS(Cart)= 0.00000316 RMS(Int)= 0.01279423 Iteration 84 RMS(Cart)= 0.00000316 RMS(Int)= 0.01279233 Iteration 85 RMS(Cart)= 0.00000315 RMS(Int)= 0.01279043 Iteration 86 RMS(Cart)= 0.00000315 RMS(Int)= 0.01278853 Iteration 87 RMS(Cart)= 0.00000315 RMS(Int)= 0.01278663 Iteration 88 RMS(Cart)= 0.00000314 RMS(Int)= 0.01278473 Iteration 89 RMS(Cart)= 0.00000314 RMS(Int)= 0.01278284 Iteration 90 RMS(Cart)= 0.00000314 RMS(Int)= 0.01278095 Iteration 91 RMS(Cart)= 0.00000314 RMS(Int)= 0.01277906 Iteration 92 RMS(Cart)= 0.00000313 RMS(Int)= 0.01277717 Iteration 93 RMS(Cart)= 0.00000313 RMS(Int)= 0.01277528 Iteration 94 RMS(Cart)= 0.00000313 RMS(Int)= 0.01277339 Iteration 95 RMS(Cart)= 0.00000312 RMS(Int)= 0.01277151 Iteration 96 RMS(Cart)= 0.00000312 RMS(Int)= 0.01276963 Iteration 97 RMS(Cart)= 0.00000312 RMS(Int)= 0.01276775 Iteration 98 RMS(Cart)= 0.00000312 RMS(Int)= 0.01276587 Iteration 99 RMS(Cart)= 0.00000311 RMS(Int)= 0.01276399 Iteration100 RMS(Cart)= 0.00000311 RMS(Int)= 0.01276212 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 9.61D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00198944 RMS(Int)= 0.01080425 Iteration 2 RMS(Cart)= 0.00012605 RMS(Int)= 0.01072808 Iteration 3 RMS(Cart)= 0.00012420 RMS(Int)= 0.01065303 Iteration 4 RMS(Cart)= 0.00012239 RMS(Int)= 0.01057907 Iteration 5 RMS(Cart)= 0.00012062 RMS(Int)= 0.01050618 Iteration 6 RMS(Cart)= 0.00011890 RMS(Int)= 0.01043433 Iteration 7 RMS(Cart)= 0.00011720 RMS(Int)= 0.01036351 Iteration 8 RMS(Cart)= 0.00011555 RMS(Int)= 0.01029368 Iteration 9 RMS(Cart)= 0.00011393 RMS(Int)= 0.01022484 Iteration 10 RMS(Cart)= 0.00011235 RMS(Int)= 0.01015695 Iteration 11 RMS(Cart)= 0.00011080 RMS(Int)= 0.01008999 Iteration 12 RMS(Cart)= 0.00010928 RMS(Int)= 0.01002396 Iteration 13 RMS(Cart)= 0.00010779 RMS(Int)= 0.00995882 Iteration 14 RMS(Cart)= 0.00010634 RMS(Int)= 0.00989455 Iteration 15 RMS(Cart)= 0.00010491 RMS(Int)= 0.00983116 New curvilinear step failed, DQL= 4.44D+00 SP=-3.12D-04. ITry= 6 IFail=1 DXMaxC= 1.28D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00159155 RMS(Int)= 0.00864852 Iteration 2 RMS(Cart)= 0.00008023 RMS(Int)= 0.00860004 Iteration 3 RMS(Cart)= 0.00007930 RMS(Int)= 0.00855212 Iteration 4 RMS(Cart)= 0.00007838 RMS(Int)= 0.00850475 Iteration 5 RMS(Cart)= 0.00007749 RMS(Int)= 0.00845793 Iteration 6 RMS(Cart)= 0.00007660 RMS(Int)= 0.00841164 Iteration 7 RMS(Cart)= 0.00007574 RMS(Int)= 0.00836587 Iteration 8 RMS(Cart)= 0.00007489 RMS(Int)= 0.00832061 Iteration 9 RMS(Cart)= 0.00007405 RMS(Int)= 0.00827586 Iteration 10 RMS(Cart)= 0.00007323 RMS(Int)= 0.00823161 Iteration 11 RMS(Cart)= 0.00007242 RMS(Int)= 0.00818785 Iteration 12 RMS(Cart)= 0.00007163 RMS(Int)= 0.00814456 Iteration 13 RMS(Cart)= 0.00007085 RMS(Int)= 0.00810175 Iteration 14 RMS(Cart)= 0.00007008 RMS(Int)= 0.00805940 Iteration 15 RMS(Cart)= 0.00006932 RMS(Int)= 0.00801751 Iteration 16 RMS(Cart)= 0.00006858 RMS(Int)= 0.00797607 Iteration 17 RMS(Cart)= 0.00006785 RMS(Int)= 0.00793507 Iteration 18 RMS(Cart)= 0.00006713 RMS(Int)= 0.00789450 Iteration 19 RMS(Cart)= 0.00006642 RMS(Int)= 0.00785437 Iteration 20 RMS(Cart)= 0.00006573 RMS(Int)= 0.00781465 Iteration 21 RMS(Cart)= 0.00006504 RMS(Int)= 0.00777534 Iteration 22 RMS(Cart)= 0.00006437 RMS(Int)= 0.00773645 Iteration 23 RMS(Cart)= 0.00006370 RMS(Int)= 0.00769795 Iteration 24 RMS(Cart)= 0.00006305 RMS(Int)= 0.00765985 Iteration 25 RMS(Cart)= 0.00006241 RMS(Int)= 0.00762214 Iteration 26 RMS(Cart)= 0.00006178 RMS(Int)= 0.00758481 Iteration 27 RMS(Cart)= 0.00006115 RMS(Int)= 0.00754785 Iteration 28 RMS(Cart)= 0.00006054 RMS(Int)= 0.00751127 Iteration 29 RMS(Cart)= 0.00005994 RMS(Int)= 0.00747505 Iteration 30 RMS(Cart)= 0.00005934 RMS(Int)= 0.00743919 Iteration 31 RMS(Cart)= 0.00005875 RMS(Int)= 0.00740369 Iteration 32 RMS(Cart)= 0.00005818 RMS(Int)= 0.00736853 Iteration 33 RMS(Cart)= 0.00005761 RMS(Int)= 0.00733372 Iteration 34 RMS(Cart)= 0.00005705 RMS(Int)= 0.00729924 Iteration 35 RMS(Cart)= 0.00005650 RMS(Int)= 0.00726510 Iteration 36 RMS(Cart)= 0.00005595 RMS(Int)= 0.00723129 Iteration 37 RMS(Cart)= 0.00005542 RMS(Int)= 0.00719780 Iteration 38 RMS(Cart)= 0.00005489 RMS(Int)= 0.00716463 Iteration 39 RMS(Cart)= 0.00005437 RMS(Int)= 0.00713177 Iteration 40 RMS(Cart)= 0.00005386 RMS(Int)= 0.00709923 Iteration 41 RMS(Cart)= 0.00005335 RMS(Int)= 0.00706698 Iteration 42 RMS(Cart)= 0.00005286 RMS(Int)= 0.00703504 Iteration 43 RMS(Cart)= 0.00005236 RMS(Int)= 0.00700340 Iteration 44 RMS(Cart)= 0.00005188 RMS(Int)= 0.00697205 Iteration 45 RMS(Cart)= 0.00005140 RMS(Int)= 0.00694099 Iteration 46 RMS(Cart)= 0.00005093 RMS(Int)= 0.00691021 Iteration 47 RMS(Cart)= 0.00005047 RMS(Int)= 0.00687971 Iteration 48 RMS(Cart)= 0.00005001 RMS(Int)= 0.00684949 Iteration 49 RMS(Cart)= 0.00004956 RMS(Int)= 0.00681954 Iteration 50 RMS(Cart)= 0.00004911 RMS(Int)= 0.00678986 Iteration 51 RMS(Cart)= 0.00004868 RMS(Int)= 0.00676044 Iteration 52 RMS(Cart)= 0.00004824 RMS(Int)= 0.00673129 Iteration 53 RMS(Cart)= 0.00004782 RMS(Int)= 0.00670239 Iteration 54 RMS(Cart)= 0.00004739 RMS(Int)= 0.00667375 Iteration 55 RMS(Cart)= 0.00004698 RMS(Int)= 0.00664536 Iteration 56 RMS(Cart)= 0.00004657 RMS(Int)= 0.00661722 Iteration 57 RMS(Cart)= 0.00004616 RMS(Int)= 0.00658932 Iteration 58 RMS(Cart)= 0.00004576 RMS(Int)= 0.00656167 Iteration 59 RMS(Cart)= 0.00004537 RMS(Int)= 0.00653425 Iteration 60 RMS(Cart)= 0.00004498 RMS(Int)= 0.00650707 Iteration 61 RMS(Cart)= 0.00004460 RMS(Int)= 0.00648012 New curvilinear step failed, DQL= 4.44D+00 SP=-6.76D-03. ITry= 7 IFail=1 DXMaxC= 1.84D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00119366 RMS(Int)= 0.00648981 Iteration 2 RMS(Cart)= 0.00004490 RMS(Int)= 0.00646267 Iteration 3 RMS(Cart)= 0.00004452 RMS(Int)= 0.00643577 Iteration 4 RMS(Cart)= 0.00004414 RMS(Int)= 0.00640909 Iteration 5 RMS(Cart)= 0.00004376 RMS(Int)= 0.00638264 Iteration 6 RMS(Cart)= 0.00004339 RMS(Int)= 0.00635642 Iteration 7 RMS(Cart)= 0.00004302 RMS(Int)= 0.00633042 Iteration 8 RMS(Cart)= 0.00004266 RMS(Int)= 0.00630463 Iteration 9 RMS(Cart)= 0.00004231 RMS(Int)= 0.00627907 Iteration 10 RMS(Cart)= 0.00004195 RMS(Int)= 0.00625371 Iteration 11 RMS(Cart)= 0.00004161 RMS(Int)= 0.00622856 Iteration 12 RMS(Cart)= 0.00004126 RMS(Int)= 0.00620363 Iteration 13 RMS(Cart)= 0.00004092 RMS(Int)= 0.00617889 Iteration 14 RMS(Cart)= 0.00004059 RMS(Int)= 0.00615436 Iteration 15 RMS(Cart)= 0.00004026 RMS(Int)= 0.00613003 Iteration 16 RMS(Cart)= 0.00003993 RMS(Int)= 0.00610590 Iteration 17 RMS(Cart)= 0.00003961 RMS(Int)= 0.00608196 Iteration 18 RMS(Cart)= 0.00003929 RMS(Int)= 0.00605822 Iteration 19 RMS(Cart)= 0.00003897 RMS(Int)= 0.00603466 Iteration 20 RMS(Cart)= 0.00003866 RMS(Int)= 0.00601129 Iteration 21 RMS(Cart)= 0.00003836 RMS(Int)= 0.00598811 Iteration 22 RMS(Cart)= 0.00003805 RMS(Int)= 0.00596511 Iteration 23 RMS(Cart)= 0.00003775 RMS(Int)= 0.00594230 Iteration 24 RMS(Cart)= 0.00003746 RMS(Int)= 0.00591966 Iteration 25 RMS(Cart)= 0.00003717 RMS(Int)= 0.00589719 Iteration 26 RMS(Cart)= 0.00003688 RMS(Int)= 0.00587491 Iteration 27 RMS(Cart)= 0.00003659 RMS(Int)= 0.00585279 Iteration 28 RMS(Cart)= 0.00003631 RMS(Int)= 0.00583085 Iteration 29 RMS(Cart)= 0.00003603 RMS(Int)= 0.00580907 Iteration 30 RMS(Cart)= 0.00003575 RMS(Int)= 0.00578746 Iteration 31 RMS(Cart)= 0.00003548 RMS(Int)= 0.00576602 Iteration 32 RMS(Cart)= 0.00003521 RMS(Int)= 0.00574474 Iteration 33 RMS(Cart)= 0.00003495 RMS(Int)= 0.00572362 Iteration 34 RMS(Cart)= 0.00003468 RMS(Int)= 0.00570266 Iteration 35 RMS(Cart)= 0.00003442 RMS(Int)= 0.00568185 Iteration 36 RMS(Cart)= 0.00003417 RMS(Int)= 0.00566120 Iteration 37 RMS(Cart)= 0.00003391 RMS(Int)= 0.00564071 Iteration 38 RMS(Cart)= 0.00003366 RMS(Int)= 0.00562037 Iteration 39 RMS(Cart)= 0.00003341 RMS(Int)= 0.00560017 Iteration 40 RMS(Cart)= 0.00003317 RMS(Int)= 0.00558013 Iteration 41 RMS(Cart)= 0.00003292 RMS(Int)= 0.00556023 Iteration 42 RMS(Cart)= 0.00003268 RMS(Int)= 0.00554048 Iteration 43 RMS(Cart)= 0.00003245 RMS(Int)= 0.00552087 Iteration 44 RMS(Cart)= 0.00003221 RMS(Int)= 0.00550140 Iteration 45 RMS(Cart)= 0.00003198 RMS(Int)= 0.00548207 Iteration 46 RMS(Cart)= 0.00003175 RMS(Int)= 0.00546289 Iteration 47 RMS(Cart)= 0.00003152 RMS(Int)= 0.00544383 Iteration 48 RMS(Cart)= 0.00003130 RMS(Int)= 0.00542492 Iteration 49 RMS(Cart)= 0.00003107 RMS(Int)= 0.00540614 Iteration 50 RMS(Cart)= 0.00003085 RMS(Int)= 0.00538749 Iteration 51 RMS(Cart)= 0.00003064 RMS(Int)= 0.00536898 Iteration 52 RMS(Cart)= 0.00003042 RMS(Int)= 0.00535059 Iteration 53 RMS(Cart)= 0.00003021 RMS(Int)= 0.00533233 Iteration 54 RMS(Cart)= 0.00003000 RMS(Int)= 0.00531420 Iteration 55 RMS(Cart)= 0.00002979 RMS(Int)= 0.00529620 Iteration 56 RMS(Cart)= 0.00002958 RMS(Int)= 0.00527832 Iteration 57 RMS(Cart)= 0.00002938 RMS(Int)= 0.00526057 Iteration 58 RMS(Cart)= 0.00002918 RMS(Int)= 0.00524293 Iteration 59 RMS(Cart)= 0.00002898 RMS(Int)= 0.00522542 Iteration 60 RMS(Cart)= 0.00002878 RMS(Int)= 0.00520803 Iteration 61 RMS(Cart)= 0.00002858 RMS(Int)= 0.00519075 Iteration 62 RMS(Cart)= 0.00002839 RMS(Int)= 0.00517359 Iteration 63 RMS(Cart)= 0.00002820 RMS(Int)= 0.00515655 Iteration 64 RMS(Cart)= 0.00002801 RMS(Int)= 0.00513962 Iteration 65 RMS(Cart)= 0.00002782 RMS(Int)= 0.00512281 Iteration 66 RMS(Cart)= 0.00002764 RMS(Int)= 0.00510611 Iteration 67 RMS(Cart)= 0.00002745 RMS(Int)= 0.00508952 Iteration 68 RMS(Cart)= 0.00002727 RMS(Int)= 0.00507303 Iteration 69 RMS(Cart)= 0.00002709 RMS(Int)= 0.00505666 Iteration 70 RMS(Cart)= 0.00002691 RMS(Int)= 0.00504040 Iteration 71 RMS(Cart)= 0.00002673 RMS(Int)= 0.00502424 Iteration 72 RMS(Cart)= 0.00002656 RMS(Int)= 0.00500819 Iteration 73 RMS(Cart)= 0.00002639 RMS(Int)= 0.00499224 Iteration 74 RMS(Cart)= 0.00002622 RMS(Int)= 0.00497640 Iteration 75 RMS(Cart)= 0.00002605 RMS(Int)= 0.00496066 Iteration 76 RMS(Cart)= 0.00002588 RMS(Int)= 0.00494502 Iteration 77 RMS(Cart)= 0.00002571 RMS(Int)= 0.00492948 Iteration 78 RMS(Cart)= 0.00002555 RMS(Int)= 0.00491405 Iteration 79 RMS(Cart)= 0.00002538 RMS(Int)= 0.00489870 Iteration 80 RMS(Cart)= 0.00002522 RMS(Int)= 0.00488346 Iteration 81 RMS(Cart)= 0.00002506 RMS(Int)= 0.00486832 Iteration 82 RMS(Cart)= 0.00002490 RMS(Int)= 0.00485327 Iteration 83 RMS(Cart)= 0.00002475 RMS(Int)= 0.00483831 Iteration 84 RMS(Cart)= 0.00002459 RMS(Int)= 0.00482345 Iteration 85 RMS(Cart)= 0.00002444 RMS(Int)= 0.00480868 Iteration 86 RMS(Cart)= 0.00002428 RMS(Int)= 0.00479401 Iteration 87 RMS(Cart)= 0.00002413 RMS(Int)= 0.00477942 Iteration 88 RMS(Cart)= 0.00002398 RMS(Int)= 0.00476493 Iteration 89 RMS(Cart)= 0.00002383 RMS(Int)= 0.00475053 Iteration 90 RMS(Cart)= 0.00002369 RMS(Int)= 0.00473621 Iteration 91 RMS(Cart)= 0.00002354 RMS(Int)= 0.00472198 Iteration 92 RMS(Cart)= 0.00002340 RMS(Int)= 0.00470784 Iteration 93 RMS(Cart)= 0.00002326 RMS(Int)= 0.00469379 Iteration 94 RMS(Cart)= 0.00002311 RMS(Int)= 0.00467982 Iteration 95 RMS(Cart)= 0.00002297 RMS(Int)= 0.00466593 Iteration 96 RMS(Cart)= 0.00002283 RMS(Int)= 0.00465213 Iteration 97 RMS(Cart)= 0.00002270 RMS(Int)= 0.00463842 Iteration 98 RMS(Cart)= 0.00002256 RMS(Int)= 0.00462478 Iteration 99 RMS(Cart)= 0.00002243 RMS(Int)= 0.00461123 Iteration100 RMS(Cart)= 0.00002229 RMS(Int)= 0.00459776 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 1.53D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00079578 RMS(Int)= 0.00432859 Iteration 2 RMS(Cart)= 0.00028202 RMS(Int)= 0.00415768 Iteration 3 RMS(Cart)= 0.00028413 RMS(Int)= 0.00398549 Iteration 4 RMS(Cart)= 0.00028656 RMS(Int)= 0.00381182 Iteration 5 RMS(Cart)= 0.00028935 RMS(Int)= 0.00363646 Iteration 6 RMS(Cart)= 0.00029253 RMS(Int)= 0.00345916 Iteration 7 RMS(Cart)= 0.00029616 RMS(Int)= 0.00327965 Iteration 8 RMS(Cart)= 0.00030029 RMS(Int)= 0.00309764 Iteration 9 RMS(Cart)= 0.00030501 RMS(Int)= 0.00291275 Iteration 10 RMS(Cart)= 0.00031043 RMS(Int)= 0.00272457 Iteration 11 RMS(Cart)= 0.00031669 RMS(Int)= 0.00253257 Iteration 12 RMS(Cart)= 0.00032399 RMS(Int)= 0.00233613 Iteration 13 RMS(Cart)= 0.00033262 RMS(Int)= 0.00213443 Iteration 14 RMS(Cart)= 0.00034300 RMS(Int)= 0.00192641 Iteration 15 RMS(Cart)= 0.00035574 RMS(Int)= 0.00171062 Iteration 16 RMS(Cart)= 0.00037185 RMS(Int)= 0.00148501 Iteration 17 RMS(Cart)= 0.00039301 RMS(Int)= 0.00124647 Iteration 18 RMS(Cart)= 0.00042231 RMS(Int)= 0.00099003 Iteration 19 RMS(Cart)= 0.00046585 RMS(Int)= 0.00070699 Iteration 20 RMS(Cart)= 0.00053511 RMS(Int)= 0.00038247 Iteration 21 RMS(Cart)= 0.00058034 RMS(Int)= 0.00007115 Iteration 22 RMS(Cart)= 0.00005603 RMS(Int)= 0.00001051 Iteration 23 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000177 Iteration 24 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000177 ITry= 9 IFail=0 DXMaxC= 2.83D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71988 -0.00041 0.00000 0.00065 0.00013 2.72001 R2 2.73750 -0.00045 0.00000 0.00120 0.00024 2.73774 R3 3.36048 -0.00093 0.00000 -0.00710 -0.00142 3.35906 R4 2.65041 0.00059 0.00000 -0.00122 -0.00024 2.65017 R5 2.63673 0.00115 0.00000 0.00086 0.00017 2.63690 R6 2.05935 -0.00002 0.00000 -0.00013 -0.00003 2.05933 R7 2.05700 -0.00004 0.00000 0.00006 0.00001 2.05702 R8 2.62913 -0.00011 0.00000 0.00160 0.00032 2.62945 R9 2.65156 0.00021 0.00000 -0.00137 -0.00027 2.65129 R10 2.06002 -0.00004 0.00000 0.00022 0.00004 2.06006 R11 2.63623 -0.00073 0.00000 0.00229 0.00046 2.63669 R12 2.05955 -0.00003 0.00000 -0.00006 -0.00001 2.05953 R13 2.67729 -0.00536 0.00000 -0.00259 -0.00052 2.67678 R14 2.79998 0.00056 0.00000 -0.00103 -0.00021 2.79978 R15 2.96425 -0.00485 0.00000 -0.00384 -0.00077 2.96348 R16 2.09514 -0.00056 0.00000 0.00082 0.00016 2.09530 R17 2.09209 -0.00035 0.00000 0.00085 0.00017 2.09226 R18 2.10619 0.00024 0.00000 0.00389 0.00078 2.10697 R19 2.16105 0.00020 0.00000 0.00777 0.00155 2.16260 A1 2.09284 -0.00037 0.00000 0.00000 0.00000 2.09284 A2 1.98852 0.00035 0.00000 -0.00090 -0.00018 1.98834 A3 1.87062 -0.00003 0.00000 -0.00570 -0.00114 1.86948 A4 2.09926 0.00009 0.00000 -0.00111 -0.00022 2.09903 A5 2.08727 0.00004 0.00000 0.00102 0.00020 2.08748 A6 2.09654 -0.00013 0.00000 0.00004 0.00001 2.09655 A7 2.10275 0.00067 0.00000 0.00015 0.00003 2.10278 A8 2.07771 -0.00135 0.00000 0.00107 0.00021 2.07792 A9 2.10258 0.00069 0.00000 -0.00125 -0.00025 2.10233 A10 2.08557 0.00115 0.00000 -0.00159 -0.00032 2.08525 A11 2.08912 -0.00185 0.00000 0.00280 0.00056 2.08968 A12 2.10804 0.00072 0.00000 -0.00101 -0.00020 2.10784 A13 2.10456 -0.00009 0.00000 -0.00055 -0.00011 2.10444 A14 2.09539 -0.00006 0.00000 -0.00015 -0.00003 2.09536 A15 2.08323 0.00014 0.00000 0.00070 0.00014 2.08338 A16 2.11372 0.00072 0.00000 0.00145 0.00029 2.11401 A17 2.20328 0.00559 0.00000 -0.00457 -0.00092 2.20236 A18 1.96407 -0.00637 0.00000 0.00451 0.00090 1.96497 A19 2.08050 0.00248 0.00000 -0.00295 -0.00059 2.07991 A20 2.15623 0.00707 0.00000 -0.00520 -0.00105 2.15518 A21 2.04413 -0.00941 0.00000 0.01000 0.00199 2.04612 A22 1.96798 0.00042 0.00000 0.00102 0.00020 1.96818 A23 1.98012 0.00016 0.00000 -0.00409 -0.00082 1.97930 A24 1.81535 -0.00008 0.00000 -0.00095 -0.00019 1.81516 A25 1.65721 -0.00618 0.00000 0.01377 0.00275 1.65996 A26 3.13773 0.00029 0.00000 0.01891 0.00378 3.14151 A27 1.74201 -0.00046 0.00000 0.00255 0.00051 1.74252 A28 1.48198 0.00636 0.00000 -0.00201 -0.00040 1.48158 A29 1.91385 0.00060 0.00000 -0.01091 -0.00218 1.91166 A30 1.40327 0.00018 0.00000 -0.02059 -0.00412 1.39915 D1 -1.38607 -0.00121 0.00000 -0.05401 -0.01080 -1.39687 D2 -0.48610 0.00012 0.00000 -0.05017 -0.01003 -0.49614 D3 2.96061 -0.00040 0.00000 -0.04621 -0.00924 2.95137 D4 2.53930 -0.00097 0.00000 -0.04786 -0.00957 2.52973 D5 -2.84391 0.00036 0.00000 -0.04402 -0.00880 -2.85272 D6 0.60280 -0.00016 0.00000 -0.04006 -0.00801 0.59478 D7 -3.12646 -0.00125 0.00000 0.00630 0.00126 -3.12520 D8 -0.00282 -0.00048 0.00000 0.00415 0.00083 -0.00199 D9 0.03137 -0.00091 0.00000 0.00950 0.00190 0.03327 D10 -3.12818 -0.00013 0.00000 0.00734 0.00147 -3.12671 D11 0.04314 -0.00009 0.00000 -0.01085 -0.00217 0.04097 D12 -3.09520 0.00006 0.00000 -0.01140 -0.00228 -3.09748 D13 -3.11477 -0.00044 0.00000 -0.01406 -0.00281 -3.11758 D14 0.03008 -0.00029 0.00000 -0.01460 -0.00292 0.02716 D15 -0.04050 0.00013 0.00000 0.00819 0.00164 -0.03886 D16 3.02589 -0.00113 0.00000 0.03295 0.00659 3.03248 D17 3.08314 0.00091 0.00000 0.00605 0.00121 3.08435 D18 -0.13366 -0.00035 0.00000 0.03082 0.00616 -0.12750 D19 3.13363 0.00029 0.00000 -0.00213 -0.00043 3.13321 D20 -0.01119 0.00014 0.00000 -0.00159 -0.00032 -0.01151 D21 -0.03992 0.00100 0.00000 0.00493 0.00099 -0.03894 D22 3.09844 0.00085 0.00000 0.00547 0.00109 3.09954 D23 -0.00294 -0.00132 0.00000 0.00729 0.00146 -0.00148 D24 3.06313 0.00051 0.00000 0.03770 0.00753 3.07067 D25 3.10627 -0.00060 0.00000 0.01443 0.00289 3.10916 D26 -0.11084 0.00123 0.00000 0.04484 0.00896 -0.10188 D27 0.04350 0.00081 0.00000 -0.01401 -0.00280 0.04070 D28 -3.02738 -0.00158 0.00000 -0.04187 -0.00838 -3.03576 D29 -3.03243 0.00147 0.00000 -0.03527 -0.00706 -3.03949 D30 0.17987 -0.00092 0.00000 -0.06314 -0.01263 0.16723 D31 -0.67438 -0.00001 0.00000 -0.01024 -0.00205 -0.67643 D32 1.38365 0.00029 0.00000 -0.01363 -0.00272 1.38093 D33 2.39751 -0.00097 0.00000 0.01263 0.00253 2.40003 D34 -1.82765 -0.00066 0.00000 0.00925 0.00185 -1.82580 D35 2.67431 0.00165 0.00000 0.04654 0.00931 2.68362 D36 -0.46424 0.00143 0.00000 0.03168 0.00634 -0.45790 D37 -1.82390 -0.00111 0.00000 0.05276 0.01055 -1.81335 D38 -0.54134 0.00391 0.00000 0.07586 0.01518 -0.52616 D39 2.60330 0.00368 0.00000 0.06101 0.01220 2.61550 D40 1.24363 0.00114 0.00000 0.08208 0.01642 1.26005 Item Value Threshold Converged? Maximum Force 0.009411 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.028253 0.001800 NO RMS Displacement 0.007957 0.001200 NO Predicted change in Energy=-1.048894D-04 Optimization stopped. -- Number of steps exceeded, NStep= 99 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4394 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.4487 -DE/DX = -0.0004 ! ! R3 R(1,15) 1.7775 -DE/DX = -0.0009 ! ! R4 R(4,5) 1.4024 -DE/DX = 0.0006 ! ! R5 R(4,7) 1.3954 -DE/DX = 0.0011 ! ! R6 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(5,12) 1.3914 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.403 -DE/DX = 0.0002 ! ! R10 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3953 -DE/DX = -0.0007 ! ! R12 R(7,11) 1.0899 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4165 -DE/DX = -0.0054 ! ! R14 R(12,14) 1.4816 -DE/DX = 0.0006 ! ! R15 R(13,15) 1.5682 -DE/DX = -0.0048 ! ! R16 R(14,16) 1.1088 -DE/DX = -0.0006 ! ! R17 R(14,17) 1.1072 -DE/DX = -0.0004 ! ! R18 R(15,18) 1.115 -DE/DX = 0.0002 ! ! R19 R(15,19) 1.1444 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 119.9107 -DE/DX = -0.0004 ! ! A2 A(2,1,15) 113.9234 -DE/DX = 0.0004 ! ! A3 A(3,1,15) 107.1134 -DE/DX = 0.0 ! ! A4 A(5,4,7) 120.2658 -DE/DX = 0.0001 ! ! A5 A(5,4,8) 119.6036 -DE/DX = 0.0 ! ! A6 A(7,4,8) 120.1235 -DE/DX = -0.0001 ! ! A7 A(4,5,9) 120.4806 -DE/DX = 0.0007 ! ! A8 A(4,5,12) 119.0563 -DE/DX = -0.0013 ! ! A9 A(9,5,12) 120.4547 -DE/DX = 0.0007 ! ! A10 A(7,6,10) 119.4761 -DE/DX = 0.0012 ! ! A11 A(7,6,13) 119.73 -DE/DX = -0.0019 ! ! A12 A(10,6,13) 120.7704 -DE/DX = 0.0007 ! ! A13 A(4,7,6) 120.5758 -DE/DX = -0.0001 ! ! A14 A(4,7,11) 120.0554 -DE/DX = -0.0001 ! ! A15 A(6,7,11) 119.3686 -DE/DX = 0.0001 ! ! A16 A(5,12,13) 121.1238 -DE/DX = 0.0007 ! ! A17 A(5,12,14) 126.1859 -DE/DX = 0.0056 ! ! A18 A(13,12,14) 112.5845 -DE/DX = -0.0064 ! ! A19 A(6,13,12) 119.1701 -DE/DX = 0.0025 ! ! A20 A(6,13,15) 123.4827 -DE/DX = 0.0071 ! ! A21 A(12,13,15) 117.2341 -DE/DX = -0.0094 ! ! A22 A(12,14,16) 112.7683 -DE/DX = 0.0004 ! ! A23 A(12,14,17) 113.4056 -DE/DX = 0.0002 ! ! A24 A(16,14,17) 104.0011 -DE/DX = -0.0001 ! ! A25 A(1,15,13) 95.109 -DE/DX = -0.0062 ! ! A26 A(1,15,18) 179.9953 -DE/DX = 0.0003 ! ! A27 A(1,15,19) 99.8391 -DE/DX = -0.0005 ! ! A28 A(13,15,18) 84.8881 -DE/DX = 0.0064 ! ! A29 A(13,15,19) 109.5303 -DE/DX = 0.0006 ! ! A30 A(18,15,19) 80.1655 -DE/DX = 0.0002 ! ! D1 D(2,1,15,13) -80.035 -DE/DX = -0.0012 ! ! D2 D(2,1,15,18) -28.4265 -DE/DX = 0.0001 ! ! D3 D(2,1,15,19) 169.1008 -DE/DX = -0.0004 ! ! D4 D(3,1,15,13) 144.9429 -DE/DX = -0.001 ! ! D5 D(3,1,15,18) -163.4487 -DE/DX = 0.0004 ! ! D6 D(3,1,15,19) 34.0787 -DE/DX = -0.0002 ! ! D7 D(7,4,5,9) -179.0605 -DE/DX = -0.0013 ! ! D8 D(7,4,5,12) -0.1142 -DE/DX = -0.0005 ! ! D9 D(8,4,5,9) 1.9062 -DE/DX = -0.0009 ! ! D10 D(8,4,5,12) -179.1475 -DE/DX = -0.0001 ! ! D11 D(5,4,7,6) 2.3476 -DE/DX = -0.0001 ! ! D12 D(5,4,7,11) -177.4724 -DE/DX = 0.0001 ! ! D13 D(8,4,7,6) -178.6242 -DE/DX = -0.0004 ! ! D14 D(8,4,7,11) 1.5559 -DE/DX = -0.0003 ! ! D15 D(4,5,12,13) -2.2264 -DE/DX = 0.0001 ! ! D16 D(4,5,12,14) 173.7481 -DE/DX = -0.0011 ! ! D17 D(9,5,12,13) 176.7202 -DE/DX = 0.0009 ! ! D18 D(9,5,12,14) -7.3053 -DE/DX = -0.0004 ! ! D19 D(10,6,7,4) 179.5194 -DE/DX = 0.0003 ! ! D20 D(10,6,7,11) -0.6594 -DE/DX = 0.0001 ! ! D21 D(13,6,7,4) -2.2309 -DE/DX = 0.001 ! ! D22 D(13,6,7,11) 177.5903 -DE/DX = 0.0008 ! ! D23 D(7,6,13,12) -0.085 -DE/DX = -0.0013 ! ! D24 D(7,6,13,15) 175.9364 -DE/DX = 0.0005 ! ! D25 D(10,6,13,12) 178.1416 -DE/DX = -0.0006 ! ! D26 D(10,6,13,15) -5.837 -DE/DX = 0.0012 ! ! D27 D(5,12,13,6) 2.332 -DE/DX = 0.0008 ! ! D28 D(5,12,13,15) -173.9363 -DE/DX = -0.0016 ! ! D29 D(14,12,13,6) -174.1499 -DE/DX = 0.0015 ! ! D30 D(14,12,13,15) 9.5819 -DE/DX = -0.0009 ! ! D31 D(5,12,14,16) -38.7565 -DE/DX = 0.0 ! ! D32 D(5,12,14,17) 79.1212 -DE/DX = 0.0003 ! ! D33 D(13,12,14,16) 137.5117 -DE/DX = -0.001 ! ! D34 D(13,12,14,17) -104.6106 -DE/DX = -0.0007 ! ! D35 D(6,13,15,1) 153.7603 -DE/DX = 0.0017 ! ! D36 D(6,13,15,18) -26.2359 -DE/DX = 0.0014 ! ! D37 D(6,13,15,19) -103.8975 -DE/DX = -0.0011 ! ! D38 D(12,13,15,1) -30.1467 -DE/DX = 0.0039 ! ! D39 D(12,13,15,18) 149.857 -DE/DX = 0.0037 ! ! D40 D(12,13,15,19) 72.1954 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676274 0.063234 0.479467 2 8 0 1.676168 -0.004428 1.917172 3 8 0 2.929894 0.024620 -0.245413 4 6 0 -3.084076 -0.697412 0.056444 5 6 0 -1.884175 -1.403799 -0.111977 6 6 0 -1.859295 1.399211 0.165600 7 6 0 -3.067787 0.688243 0.219379 8 1 0 -4.029473 -1.239147 0.074611 9 1 0 -1.894025 -2.483046 -0.253417 10 1 0 -1.867971 2.482425 0.287769 11 1 0 -3.998270 1.228407 0.393246 12 6 0 -0.682575 -0.702530 -0.117293 13 6 0 -0.658692 0.709561 -0.004838 14 6 0 0.676088 -1.293029 -0.144475 15 6 0 0.730260 1.417368 -0.179090 16 1 0 0.759449 -2.206038 0.478966 17 1 0 0.991441 -1.626641 -1.151896 18 1 0 0.134812 2.265991 -0.588359 19 1 0 1.053354 1.366040 -1.274873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439296 0.000000 3 O 1.448622 2.499890 0.000000 4 C 4.839262 5.157756 6.064674 0.000000 5 C 3.895997 4.330326 5.023291 1.402537 0.000000 6 C 3.792571 4.187804 4.999476 2.430603 2.816831 7 C 4.792118 5.086000 6.052157 1.395296 2.426391 8 H 5.866485 6.121592 7.080417 1.089763 2.159682 9 H 4.446088 4.858115 5.436787 2.168115 1.088519 10 H 4.295452 4.626047 5.417065 3.412299 3.906763 11 H 5.793575 6.003456 7.060909 2.158232 3.413672 12 C 2.550821 3.192188 3.687153 2.407782 1.391276 13 C 2.470700 3.107326 3.661279 2.804606 2.445318 14 C 1.796977 2.628886 2.612667 3.812342 2.562864 15 C 1.778291 2.703804 2.604329 4.367714 3.846916 16 H 2.447481 2.784941 3.195527 4.150561 2.825163 17 H 2.446634 3.538305 2.702956 4.351252 3.065985 18 H 2.892836 3.715948 3.599144 4.422529 4.215520 19 H 2.272233 3.529197 2.525984 4.811295 4.201597 6 7 8 9 10 6 C 0.000000 7 C 1.403147 0.000000 8 H 3.417438 2.158849 0.000000 9 H 3.904958 3.414428 2.492995 0.000000 10 H 1.090116 2.159473 4.309016 4.994944 0.000000 11 H 2.157826 1.089865 2.488237 4.315194 2.474239 12 C 2.425286 2.781516 3.395071 2.157864 3.422452 13 C 1.395032 2.419600 3.894347 3.432284 2.165877 14 C 3.711128 4.251402 4.710966 2.834341 4.573087 15 C 2.612458 3.887874 5.456784 4.701662 2.846596 16 H 4.466972 4.805411 4.902260 2.766594 5.377878 17 H 4.360995 4.869950 5.183054 3.141116 5.208963 18 H 2.301352 3.660378 5.483319 5.175105 2.196721 19 H 3.249552 4.435764 5.868836 4.954380 3.496042 11 12 13 14 15 11 H 0.000000 12 C 3.870788 0.000000 13 C 3.403007 1.416763 0.000000 14 C 5.338202 1.481686 2.410706 0.000000 15 C 4.766788 2.548311 1.568611 2.711159 0.000000 16 H 5.868445 2.166909 3.278095 1.108699 3.682792 17 H 5.952813 2.174101 3.081642 1.107087 3.206330 18 H 4.372927 3.114826 1.841906 3.627207 1.114550 19 H 5.321698 2.938099 2.230483 2.913894 1.143576 16 17 18 19 16 H 0.000000 17 H 1.746205 0.000000 18 H 4.639870 4.025415 0.000000 19 H 3.990247 2.995846 1.457715 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 16 0 1.739247 -0.033004 -0.142370 2 8 0 1.844337 -0.027021 -1.577812 3 8 0 2.935625 0.053268 0.669874 4 6 0 -3.046759 0.681837 -0.102297 5 6 0 -1.869707 1.410653 0.122393 6 6 0 -1.796180 -1.401101 -0.029832 7 6 0 -3.004540 -0.709188 -0.202880 8 1 0 -3.993668 1.209704 -0.213223 9 1 0 -1.900832 2.494743 0.215424 10 1 0 -1.784909 -2.488575 -0.104843 11 1 0 -3.914196 -1.268606 -0.420557 12 6 0 -0.664749 0.726261 0.246226 13 6 0 -0.618407 -0.688910 0.197651 14 6 0 0.682197 1.335359 0.346868 15 6 0 0.761010 -1.370107 0.503793 16 1 0 0.802031 2.221839 -0.308118 17 1 0 0.919122 1.715990 1.359107 18 1 0 0.145628 -2.208239 0.905119 19 1 0 1.001994 -1.267587 1.616979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4662268 0.7097926 0.6337241 ********************************************************************** 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 -- -1.17632 -1.12229 -1.04459 -1.03534 -1.00276 Alpha occ. eigenvalues -- -0.91167 -0.89268 -0.79809 -0.75655 -0.73009 Alpha occ. eigenvalues -- -0.64743 -0.60636 -0.59218 -0.58006 -0.57769 Alpha occ. eigenvalues -- -0.54627 -0.53777 -0.53552 -0.51223 -0.49373 Alpha occ. eigenvalues -- -0.47623 -0.46939 -0.44323 -0.43014 -0.42306 Alpha occ. eigenvalues -- -0.41652 -0.40713 -0.37559 -0.36383 Alpha virt. eigenvalues -- -0.01489 -0.01208 0.01657 0.07064 0.08027 Alpha virt. eigenvalues -- 0.10940 0.11857 0.12765 0.13819 0.14393 Alpha virt. eigenvalues -- 0.15302 0.15616 0.15831 0.16080 0.16577 Alpha virt. eigenvalues -- 0.17513 0.18180 0.19388 0.19603 0.20401 Alpha virt. eigenvalues -- 0.20549 0.20703 0.21030 0.32870 0.33351 Alpha virt. eigenvalues -- 0.33422 0.35106 0.36597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17632 -1.12229 -1.04459 -1.03534 -1.00276 1 1 S 1S 0.58969 -0.24018 -0.00538 0.07728 0.01305 2 1PX 0.01780 -0.13014 -0.16681 0.24269 0.00066 3 1PY 0.01719 -0.00877 -0.00139 0.00433 -0.10384 4 1PZ -0.02189 0.03738 -0.42426 -0.07973 -0.02308 5 1D 0 0.03140 -0.02563 0.07102 0.03426 0.00880 6 1D+1 0.01706 -0.02089 -0.05688 0.03368 -0.00330 7 1D-1 0.00027 -0.00143 -0.00363 0.00300 -0.00775 8 1D+2 0.02102 -0.01315 -0.03500 0.01965 -0.00047 9 1D-2 0.00206 -0.00270 -0.00718 0.00461 0.01597 10 2 O 1S 0.31332 -0.19363 0.61022 0.21837 0.05595 11 1PX -0.02075 -0.01127 -0.04626 0.03868 0.00000 12 1PY 0.00331 -0.00088 -0.00013 -0.00127 -0.02313 13 1PZ 0.22675 -0.11715 0.20715 0.08799 0.01921 14 3 O 1S 0.28804 -0.22829 -0.55099 0.29777 -0.02000 15 1PX -0.18152 0.10120 0.18632 -0.07303 0.00573 16 1PY -0.01040 0.00702 0.01561 -0.00766 -0.02246 17 1PZ -0.11915 0.08564 0.07382 -0.09616 0.00128 18 4 C 1S 0.05847 0.31468 0.00267 0.36535 -0.15245 19 1PX 0.03287 0.10852 0.00197 0.03254 -0.07679 20 1PY -0.01232 -0.05862 0.00388 -0.07034 -0.11765 21 1PZ 0.00376 0.01242 -0.00018 -0.00028 -0.01861 22 5 C 1S 0.09659 0.32402 0.01073 0.15296 -0.38741 23 1PX 0.03962 0.01156 0.00290 -0.14459 -0.05938 24 1PY -0.04191 -0.12660 0.00007 -0.05155 0.01081 25 1PZ 0.00108 -0.00582 -0.00295 -0.02388 -0.00565 26 6 C 1S 0.10002 0.33058 -0.02056 0.11915 0.40086 27 1PX 0.03755 0.00695 -0.00556 -0.15042 0.04927 28 1PY 0.04215 0.12442 0.00045 0.04753 0.00118 29 1PZ 0.00829 0.01006 -0.00537 -0.02558 0.01441 30 7 C 1S 0.05952 0.31608 -0.00722 0.35183 0.16779 31 1PX 0.03255 0.10528 -0.00383 0.02098 0.08188 32 1PY 0.01262 0.06087 0.00362 0.08093 -0.11651 33 1PZ 0.00655 0.02390 -0.00138 0.01028 0.00862 34 8 H 1S 0.01251 0.08884 0.00123 0.13613 -0.06393 35 9 H 1S 0.02785 0.09178 0.00453 0.04488 -0.17119 36 10 H 1S 0.03001 0.09627 -0.01010 0.02933 0.18359 37 11 H 1S 0.01296 0.08955 -0.00266 0.13057 0.07161 38 12 C 1S 0.25127 0.34074 0.00753 -0.21804 -0.30681 39 1PX 0.06441 -0.10646 -0.00171 -0.17846 0.02851 40 1PY -0.05205 -0.06425 0.00779 0.05067 -0.19090 41 1PZ -0.00554 -0.01389 -0.01591 -0.02010 0.00485 42 13 C 1S 0.24866 0.33976 -0.02335 -0.23366 0.26812 43 1PX 0.05477 -0.11433 -0.00345 -0.15697 -0.04318 44 1PY 0.05551 0.05761 0.01552 -0.04395 -0.21640 45 1PZ 0.00636 -0.00721 -0.01953 -0.03888 0.00254 46 14 C 1S 0.27138 0.05047 -0.01829 -0.26552 -0.29116 47 1PX 0.01583 -0.09924 -0.02280 0.07647 0.08483 48 1PY -0.11292 -0.01036 0.00627 0.06328 -0.01665 49 1PZ -0.03102 0.00657 -0.04639 -0.00642 0.00607 50 15 C 1S 0.24164 0.05600 -0.07730 -0.25765 0.26643 51 1PX 0.00894 -0.09168 -0.01587 0.08825 -0.09323 52 1PY 0.11370 -0.00123 -0.01262 -0.06014 -0.01544 53 1PZ -0.02595 0.01202 -0.04903 -0.02231 0.01913 54 16 H 1S 0.09098 0.01445 0.00760 -0.08590 -0.13479 55 17 H 1S 0.09413 0.01566 -0.03201 -0.10092 -0.12154 56 18 H 1S 0.07607 0.05813 -0.03653 -0.12089 0.17570 57 19 H 1S 0.10601 0.02190 -0.06712 -0.11752 0.11666 6 7 8 9 10 O O O O O Eigenvalues -- -0.91167 -0.89268 -0.79809 -0.75655 -0.73009 1 1 S 1S -0.00748 0.11647 0.00411 -0.02580 -0.38048 2 1PX -0.01208 -0.18491 -0.01056 0.00438 0.13596 3 1PY 0.18498 -0.01067 -0.04290 0.18665 0.04141 4 1PZ 0.00577 0.07834 -0.00073 -0.01633 -0.06621 5 1D 0 -0.00955 -0.02112 -0.00336 -0.00662 0.02031 6 1D+1 0.00179 -0.02726 0.00470 0.00425 0.00989 7 1D-1 0.01572 -0.00450 -0.00085 0.01746 0.00240 8 1D+2 -0.00279 -0.02504 0.01646 0.00047 0.01702 9 1D-2 -0.02640 -0.00221 0.00445 -0.01565 -0.00224 10 2 O 1S -0.04480 -0.15708 -0.02298 -0.00681 0.38484 11 1PX -0.00428 -0.04077 -0.00946 -0.00206 0.05842 12 1PY 0.04718 0.00018 -0.01809 0.06521 0.02000 13 1PZ -0.01045 -0.00316 0.00226 -0.00709 -0.18437 14 3 O 1S -0.00280 -0.25168 0.04763 0.03347 0.37804 15 1PX -0.00095 -0.01114 0.00206 0.01074 0.17358 16 1PY 0.05124 -0.00006 -0.01671 0.08094 0.02543 17 1PZ -0.00060 0.04946 -0.00618 -0.00562 0.07219 18 4 C 1S -0.21061 0.34907 0.05659 0.28192 0.05072 19 1PX -0.07202 -0.14168 -0.09073 -0.07063 -0.12522 20 1PY -0.18641 -0.11098 -0.19439 0.16232 -0.11343 21 1PZ -0.02567 -0.03080 -0.02992 0.00034 -0.02255 22 5 C 1S -0.29723 -0.15022 -0.29213 -0.12188 -0.10987 23 1PX 0.12648 -0.19081 0.04403 -0.30409 0.08680 24 1PY 0.00864 0.01731 -0.19065 -0.02805 -0.01740 25 1PZ 0.01245 -0.02906 -0.00966 -0.05012 0.02324 26 6 C 1S 0.26160 -0.19952 -0.28353 0.06763 -0.13021 27 1PX -0.16211 -0.15352 0.00439 0.32779 0.04622 28 1PY 0.01307 -0.02481 0.19894 0.03777 0.00445 29 1PZ -0.03593 -0.02461 -0.00042 0.05335 0.03811 30 7 C 1S 0.27913 0.29572 0.09372 -0.27626 0.07376 31 1PX 0.05735 -0.16035 -0.09940 0.04937 -0.14278 32 1PY -0.15690 0.14264 0.16685 0.21065 0.09179 33 1PZ -0.00205 -0.01582 -0.00944 0.02231 -0.00863 34 8 H 1S -0.10765 0.19761 0.01712 0.21202 0.05772 35 9 H 1S -0.12977 -0.05454 -0.24494 -0.06860 -0.05964 36 10 H 1S 0.10950 -0.07393 -0.24578 0.00749 -0.05897 37 11 H 1S 0.14301 0.16888 0.04061 -0.21780 0.07880 38 12 C 1S 0.05961 -0.22963 0.21002 -0.20277 0.10665 39 1PX 0.18788 0.18551 0.05434 0.11830 0.08034 40 1PY 0.04400 0.04277 -0.32255 -0.18086 0.06297 41 1PZ 0.00748 0.02101 -0.01314 -0.00689 0.05642 42 13 C 1S -0.08798 -0.20338 0.19731 0.25590 0.05037 43 1PX -0.14467 0.21590 0.05337 -0.12467 0.06621 44 1PY 0.05582 -0.05153 0.33512 -0.11790 -0.03577 45 1PZ -0.05035 0.04003 -0.00604 -0.04180 0.09056 46 14 C 1S 0.39910 0.21417 -0.21388 0.18717 0.11799 47 1PX 0.00928 0.09633 -0.08032 0.17964 -0.16757 48 1PY 0.02888 -0.02394 -0.18048 0.04921 0.18072 49 1PZ -0.00357 0.00982 -0.02072 0.00156 0.07317 50 15 C 1S -0.36055 0.26420 -0.14077 -0.21806 0.09558 51 1PX 0.03528 0.05533 0.01598 -0.15990 -0.21212 52 1PY 0.00192 0.04919 0.14014 -0.00511 -0.21843 53 1PZ -0.05099 0.04116 -0.08372 -0.07971 0.17943 54 16 H 1S 0.18911 0.08501 -0.17702 0.11763 0.10385 55 17 H 1S 0.18159 0.10508 -0.15354 0.11799 0.11061 56 18 H 1S -0.18472 0.08752 -0.16826 -0.06232 0.22459 57 19 H 1S -0.18175 0.14779 -0.10426 -0.16585 0.11219 11 12 13 14 15 O O O O O Eigenvalues -- -0.64743 -0.60636 -0.59218 -0.58006 -0.57769 1 1 S 1S 0.03476 0.10799 -0.03522 0.01007 0.05230 2 1PX 0.05628 0.11644 -0.07902 0.06400 0.16689 3 1PY 0.04569 0.07559 0.22406 -0.28283 0.26275 4 1PZ 0.02201 -0.12726 0.00538 0.06151 0.03247 5 1D 0 0.00925 -0.00230 -0.00923 0.00860 0.01991 6 1D+1 -0.00546 0.01334 -0.00072 -0.00545 -0.00456 7 1D-1 -0.00210 -0.00072 0.00863 0.01221 0.01402 8 1D+2 -0.01946 0.01262 -0.00610 0.00091 0.01897 9 1D-2 -0.00171 0.00247 0.00335 0.02281 -0.01119 10 2 O 1S -0.00473 -0.26625 0.03915 0.06681 -0.01336 11 1PX 0.04414 0.03988 -0.05652 0.07602 0.15401 12 1PY 0.03111 0.05592 0.15030 -0.23153 0.17230 13 1PZ 0.01850 0.25710 -0.05669 -0.05361 0.05623 14 3 O 1S -0.13116 -0.11871 0.08859 -0.09841 -0.25322 15 1PX -0.07458 -0.04335 0.05444 -0.09373 -0.22877 16 1PY 0.01967 0.04251 0.18263 -0.17488 0.16521 17 1PZ -0.03366 -0.20005 0.07188 -0.02830 -0.18896 18 4 C 1S -0.05233 -0.04448 -0.17734 -0.06182 -0.00364 19 1PX 0.29122 -0.16761 0.18317 -0.13689 -0.13636 20 1PY -0.22644 -0.21383 0.02601 -0.07433 0.09430 21 1PZ 0.03917 -0.07076 0.02630 0.02343 0.06549 22 5 C 1S -0.03079 0.01662 0.17409 0.02831 0.00375 23 1PX 0.04454 0.29949 -0.14464 0.08039 0.02798 24 1PY -0.28212 0.06161 0.26220 0.20881 -0.02148 25 1PZ 0.00295 -0.00524 -0.00219 0.12717 0.12813 26 6 C 1S -0.08050 -0.09304 -0.15598 -0.02097 -0.01048 27 1PX -0.00633 0.27848 -0.09348 0.16021 -0.00772 28 1PY 0.30117 0.02065 0.23485 0.16275 -0.12400 29 1PZ 0.04689 0.02349 -0.00722 0.06113 0.12026 30 7 C 1S 0.00312 0.06088 0.17255 0.05189 -0.02715 31 1PX 0.23970 -0.27931 -0.07984 -0.12325 -0.16345 32 1PY 0.20122 0.15058 -0.19269 0.02808 -0.10754 33 1PZ 0.06986 -0.05909 -0.03439 0.00641 0.04399 34 8 H 1S -0.26523 0.01055 -0.19427 0.02384 0.10850 35 9 H 1S -0.19578 0.04588 0.27202 0.16693 -0.00865 36 10 H 1S -0.23524 -0.05671 -0.24212 -0.13068 0.07885 37 11 H 1S -0.20568 0.14408 0.20766 0.08815 0.11336 38 12 C 1S -0.09732 0.02706 -0.18813 -0.07428 0.09906 39 1PX -0.23566 -0.15606 -0.04146 -0.07876 -0.08353 40 1PY 0.00312 0.17929 -0.20061 0.01869 -0.11207 41 1PZ 0.00965 -0.11538 -0.02545 0.18127 0.20344 42 13 C 1S -0.08210 0.10152 0.18723 0.15000 -0.01331 43 1PX -0.17657 -0.04600 0.14799 -0.08918 -0.10404 44 1PY -0.01665 -0.21843 0.03115 -0.09592 0.11961 45 1PZ 0.03561 -0.06912 0.03092 0.02583 0.21275 46 14 C 1S 0.07220 -0.04624 -0.00716 0.00588 -0.04991 47 1PX 0.22472 0.00625 0.29683 0.00285 0.11269 48 1PY 0.19145 0.14402 -0.02344 0.21202 -0.20821 49 1PZ 0.06268 -0.25934 -0.05562 0.46761 0.26756 50 15 C 1S 0.08297 -0.01794 -0.02055 -0.00343 -0.12878 51 1PX 0.09913 -0.17799 -0.24813 0.09367 -0.08433 52 1PY -0.12333 -0.15067 0.05437 0.19586 -0.17000 53 1PZ 0.17847 -0.10355 -0.02883 -0.17915 0.31498 54 16 H 1S 0.11877 0.14756 0.03165 -0.06386 -0.22372 55 17 H 1S 0.14157 -0.14067 0.00158 0.32669 0.10362 56 18 H 1S 0.09530 0.10748 0.00605 -0.15468 0.10873 57 19 H 1S 0.16015 -0.11394 -0.06432 -0.08837 0.12171 16 17 18 19 20 O O O O O Eigenvalues -- -0.54627 -0.53777 -0.53552 -0.51223 -0.49373 1 1 S 1S -0.00726 -0.03452 -0.01158 0.02996 0.00059 2 1PX 0.08767 0.12477 0.15436 -0.21965 0.00460 3 1PY -0.02630 -0.13085 -0.08151 0.01890 -0.02801 4 1PZ -0.01360 -0.04430 -0.25710 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0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 10 H 1S 0.84175 37 11 H 1S 0.00000 0.84614 38 12 C 1S 0.00000 0.00000 1.08209 39 1PX 0.00000 0.00000 0.00000 0.92883 40 1PY 0.00000 0.00000 0.00000 0.00000 0.94891 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 0.99373 42 13 C 1S 0.00000 1.10499 43 1PX 0.00000 0.00000 0.93315 44 1PY 0.00000 0.00000 0.00000 0.95321 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.02782 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 C 1S 1.14767 47 1PX 0.00000 1.15129 48 1PY 0.00000 0.00000 1.24140 49 1PZ 0.00000 0.00000 0.00000 1.25598 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.17896 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.13355 52 1PY 0.00000 1.30114 53 1PZ 0.00000 0.00000 1.27300 54 16 H 1S 0.00000 0.00000 0.00000 0.77303 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77720 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 0.70735 57 19 H 1S 0.00000 0.77953 Gross orbital populations: 1 1 1 S 1S 1.20001 2 1PX 0.63477 3 1PY 0.65436 4 1PZ 0.63990 5 1D 0 0.10551 6 1D+1 0.10382 7 1D-1 0.06397 8 1D+2 0.02999 9 1D-2 0.06267 10 2 O 1S 1.87621 11 1PX 1.81952 12 1PY 1.83300 13 1PZ 1.37025 14 3 O 1S 1.87889 15 1PX 1.54040 16 1PY 1.84300 17 1PZ 1.68012 18 4 C 1S 1.10675 19 1PX 1.04077 20 1PY 0.99326 21 1PZ 0.98563 22 5 C 1S 1.10614 23 1PX 0.97289 24 1PY 1.07402 25 1PZ 1.01495 26 6 C 1S 1.10833 27 1PX 0.97147 28 1PY 1.07306 29 1PZ 1.00738 30 7 C 1S 1.10615 31 1PX 1.03688 32 1PY 0.99807 33 1PZ 1.00030 34 8 H 1S 0.84738 35 9 H 1S 0.83946 36 10 H 1S 0.84175 37 11 H 1S 0.84614 38 12 C 1S 1.08209 39 1PX 0.92883 40 1PY 0.94891 41 1PZ 0.99373 42 13 C 1S 1.10499 43 1PX 0.93315 44 1PY 0.95321 45 1PZ 1.02782 46 14 C 1S 1.14767 47 1PX 1.15129 48 1PY 1.24140 49 1PZ 1.25598 50 15 C 1S 1.17896 51 1PX 1.13355 52 1PY 1.30114 53 1PZ 1.27300 54 16 H 1S 0.77303 55 17 H 1S 0.77720 56 18 H 1S 0.70735 57 19 H 1S 0.77953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.494999 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.898986 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.942420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167994 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160239 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.141391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847384 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841751 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846138 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.953565 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.019167 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796337 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.886638 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773035 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.777202 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.707347 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.779528 Mulliken charges: 1 1 S 2.505001 2 O -0.898986 3 O -0.942420 4 C -0.126418 5 C -0.167994 6 C -0.160239 7 C -0.141391 8 H 0.152616 9 H 0.160539 10 H 0.158249 11 H 0.153862 12 C 0.046435 13 C -0.019167 14 C -0.796337 15 C -0.886638 16 H 0.226965 17 H 0.222798 18 H 0.292653 19 H 0.220472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.505001 2 O -0.898986 3 O -0.942420 4 C 0.026198 5 C -0.007455 6 C -0.001990 7 C 0.012471 12 C 0.046435 13 C -0.019167 14 C -0.346574 15 C -0.373513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9225 Y= 0.4939 Z= 3.3247 Tot= 6.8098 N-N= 3.429446756117D+02 E-N=-6.136864708260D+02 KE=-3.441549083444D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176324 -1.032185 2 O -1.122291 -1.066423 3 O -1.044588 -0.854132 4 O -1.035343 -0.984441 5 O -1.002763 -1.003971 6 O -0.911666 -0.914463 7 O -0.892679 -0.862119 8 O -0.798087 -0.781852 9 O -0.756551 -0.732250 10 O -0.730090 -0.662018 11 O -0.647429 -0.622686 12 O -0.606360 -0.534737 13 O -0.592178 -0.570160 14 O -0.580055 -0.534771 15 O -0.577693 -0.516234 16 O -0.546270 -0.517774 17 O -0.537774 -0.492744 18 O -0.535521 -0.436032 19 O -0.512226 -0.395884 20 O -0.493726 -0.473083 21 O -0.476231 -0.440773 22 O -0.469392 -0.436359 23 O -0.443232 -0.372293 24 O -0.430140 -0.331436 25 O -0.423064 -0.273569 26 O -0.416524 -0.267575 27 O -0.407130 -0.325382 28 O -0.375586 -0.388410 29 O -0.363830 -0.383991 30 V -0.014888 -0.286903 31 V -0.012077 -0.286065 32 V 0.016567 -0.224207 33 V 0.070640 -0.242257 34 V 0.080265 -0.220540 35 V 0.109400 -0.213329 36 V 0.118568 -0.152378 37 V 0.127653 -0.158126 38 V 0.138190 -0.195882 39 V 0.143935 -0.139189 40 V 0.153024 -0.189812 41 V 0.156155 -0.191574 42 V 0.158312 -0.174772 43 V 0.160803 -0.195374 44 V 0.165772 -0.208509 45 V 0.175135 -0.209113 46 V 0.181804 -0.251126 47 V 0.193880 -0.252496 48 V 0.196027 -0.257142 49 V 0.204014 -0.255951 50 V 0.205494 -0.238809 51 V 0.207033 -0.231656 52 V 0.210298 -0.205580 53 V 0.328702 -0.118262 54 V 0.333510 -0.117636 55 V 0.334221 -0.115196 56 V 0.351061 -0.074242 57 V 0.365969 -0.039214 Total kinetic energy from orbitals=-3.441549083444D+01 ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Nov 16 14:58:26 2017. Job cpu time: 0 days 0 hours 4 minutes 40.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1