Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1588. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\endo\TS_PM6.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 C 0.61091 -0.71509 -1.58328 C -0.52378 -0.37046 -0.89356 C -0.72731 0.97733 -0.37698 C 0.2129 1.95908 -0.58196 H -1.34502 -2.3937 -0.91489 H 1.21827 -0.00145 -2.12169 C -1.50188 -1.3903 -0.52116 C -1.86555 1.21495 0.50049 H 0.18839 2.898 -0.04021 C -2.74849 0.23267 0.80162 C -2.55943 -1.10216 0.27418 H -1.98461 2.22378 0.89653 H -3.60873 0.41042 1.44263 H -3.2931 -1.86177 0.54374 S 2.06858 -0.28679 0.31038 O 1.75991 1.13221 0.3788 H 0.91351 1.95423 -1.41106 H 0.8064 -1.73549 -1.87988 O 1.81801 -1.34991 1.22153 Add virtual bond connecting atoms O16 and C4 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H17 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0808 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0805 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4577 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4613 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3747 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4567 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.0 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3547 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4477 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4224 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.1438 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3266 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.6624 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 112.6538 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7309 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4255 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4853 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7957 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2546 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.513 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 121.9004 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 99.3313 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 123.5133 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 97.7865 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 113.5836 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.026 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.5912 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3824 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6614 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0686 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.2658 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.1646 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8776 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.9568 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8071 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5079 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6844 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 131.4507 calculate D2E/DX2 analytically ! ! A28 A(4,16,15) 123.0355 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 114.759 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -24.9251 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 162.1208 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 173.7972 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 0.8431 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.8586 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.5954 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.0109 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.5569 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -7.0189 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.1971 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.7349 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.0491 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.9162 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -61.6084 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,17) 25.2805 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.3674 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) 110.6751 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,17) -162.4359 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -2.2928 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.4473 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.769 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.9712 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) 40.0521 calculate D2E/DX2 analytically ! ! D24 D(9,4,16,15) 164.3145 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.8525 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4384 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.3729 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.3363 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.4376 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -178.9426 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.3335 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2864 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.1663 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.8863 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4683 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2517 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,4) -100.9715 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.215 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610909 -0.715085 -1.583277 2 6 0 -0.523777 -0.370460 -0.893555 3 6 0 -0.727305 0.977332 -0.376981 4 6 0 0.212902 1.959077 -0.581959 5 1 0 -1.345023 -2.393704 -0.914892 6 1 0 1.218274 -0.001450 -2.121692 7 6 0 -1.501877 -1.390303 -0.521160 8 6 0 -1.865552 1.214951 0.500492 9 1 0 0.188386 2.897997 -0.040211 10 6 0 -2.748488 0.232667 0.801618 11 6 0 -2.559427 -1.102156 0.274176 12 1 0 -1.984614 2.223781 0.896527 13 1 0 -3.608729 0.410420 1.442625 14 1 0 -3.293098 -1.861773 0.543737 15 16 0 2.068576 -0.286786 0.310377 16 8 0 1.759909 1.132208 0.378802 17 1 0 0.913510 1.954229 -1.411057 18 1 0 0.806403 -1.735489 -1.879876 19 8 0 1.818012 -1.349905 1.221532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371858 0.000000 3 C 2.471890 1.457675 0.000000 4 C 2.883087 2.463033 1.374710 0.000000 5 H 2.662737 2.183670 3.469122 4.635157 0.000000 6 H 1.080767 2.163153 2.790575 2.687976 3.708064 7 C 2.459243 1.461314 2.495285 3.763311 1.089239 8 C 3.768288 2.501451 1.456718 2.458738 3.911094 9 H 3.951448 3.452272 2.154265 1.084280 5.578397 10 C 4.227470 2.861243 2.455362 3.696567 3.437142 11 C 3.694724 2.458220 2.846919 4.217810 2.134656 12 H 4.639300 3.473978 2.180891 2.661779 5.001148 13 H 5.313021 3.947713 3.454701 4.593707 4.306433 14 H 4.591335 3.458173 3.935928 5.306423 2.491093 15 S 2.427789 2.859501 3.144425 3.046915 4.194406 16 O 2.929581 3.015315 2.604118 2.000001 4.873018 17 H 2.691926 2.781687 2.171616 1.085485 4.924599 18 H 1.080469 2.146046 3.459820 3.960638 2.448076 19 O 3.118822 3.304070 3.801304 4.096135 3.957097 6 7 8 9 10 6 H 0.000000 7 C 3.448164 0.000000 8 C 4.226756 2.821946 0.000000 9 H 3.714839 4.634417 2.709920 0.000000 10 C 4.933128 2.436763 1.354671 4.054367 0.000000 11 C 4.606817 1.354253 2.429335 4.863182 1.447650 12 H 4.931510 3.912093 1.090302 2.460483 2.134724 13 H 6.014478 3.396746 2.138586 4.775450 1.087428 14 H 5.560377 2.136530 3.392048 5.925971 2.179399 15 S 2.592179 3.828490 4.215296 3.714952 4.869831 16 O 2.798396 4.220455 3.628446 2.400681 4.616664 17 H 2.102989 4.220415 3.453076 1.815412 4.611934 18 H 1.798612 2.700633 4.637951 5.023495 4.868398 19 O 3.654472 3.749703 4.546100 4.721477 4.851163 11 12 13 14 15 11 C 0.000000 12 H 3.432140 0.000000 13 H 2.180411 2.494845 0.000000 14 H 1.089933 4.304456 2.463835 0.000000 15 S 4.699420 4.803631 5.830941 5.593084 0.000000 16 O 4.864154 3.934593 5.520414 5.875713 1.453789 17 H 4.923697 3.714394 5.565743 6.006550 3.052812 18 H 4.045969 5.583369 5.927675 4.764006 2.913594 19 O 4.485625 5.228463 5.709391 5.181203 1.422395 16 17 18 19 16 O 0.000000 17 H 2.143760 0.000000 18 H 3.772862 3.720925 0.000000 19 O 2.621918 4.320411 3.284929 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610909 -0.715085 1.583277 2 6 0 0.523777 -0.370460 0.893555 3 6 0 0.727305 0.977332 0.376981 4 6 0 -0.212902 1.959077 0.581959 5 1 0 1.345023 -2.393704 0.914892 6 1 0 -1.218274 -0.001450 2.121692 7 6 0 1.501877 -1.390303 0.521160 8 6 0 1.865552 1.214951 -0.500492 9 1 0 -0.188385 2.897997 0.040211 10 6 0 2.748488 0.232667 -0.801618 11 6 0 2.559427 -1.102156 -0.274176 12 1 0 1.984614 2.223781 -0.896527 13 1 0 3.608729 0.410419 -1.442625 14 1 0 3.293098 -1.861774 -0.543737 15 16 0 -2.068576 -0.286786 -0.310377 16 8 0 -1.759909 1.132208 -0.378802 17 1 0 -0.913510 1.954229 1.411057 18 1 0 -0.806403 -1.735489 1.879876 19 8 0 -1.818012 -1.349905 -1.221532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6479575 0.8046233 0.6936662 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.154450864041 -1.351314553939 2.991959686281 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 C2 Shell 2 SP 6 bf 5 - 8 0.989795031864 -0.700068044559 1.688573998455 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 C3 Shell 3 SP 6 bf 9 - 12 1.374407638859 1.846889655111 0.712390611086 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 C4 Shell 4 SP 6 bf 13 - 16 -0.402325788607 3.702119135048 1.099742894352 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 H5 Shell 5 S 6 bf 17 - 17 2.541724419167 -4.523445364515 1.728895084952 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 H6 Shell 6 S 6 bf 18 - 18 -2.302204150852 -0.002739652845 4.009416582119 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 C7 Shell 7 SP 6 bf 19 - 22 2.838135839625 -2.627292322701 0.984849435199 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 C8 Shell 8 SP 6 bf 23 - 26 3.525382815652 2.295924128788 -0.945793047916 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 H9 Shell 9 S 6 bf 27 - 27 -0.355996965534 5.476420787977 0.075987541314 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 C10 Shell 10 SP 6 bf 28 - 31 5.193889737592 0.439676104594 -1.514838719407 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 C11 Shell 11 SP 6 bf 32 - 35 4.836615802666 -2.082773741439 -0.518117788426 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 H12 Shell 12 S 6 bf 36 - 36 3.750377707815 4.202336505740 -1.694190736953 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 H13 Shell 13 S 6 bf 37 - 37 6.819509692136 0.775580321597 -2.726166398670 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 H14 Shell 14 S 6 bf 38 - 38 6.223052823862 -3.518242069555 -1.027514254533 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.909042151415 -0.541946279549 -0.586527764162 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 O16 Shell 16 SP 6 bf 48 - 51 -3.325745605996 2.139563666955 -0.715832274805 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 H17 Shell 17 S 6 bf 52 - 52 -1.726283036651 3.692957964522 2.666511051675 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 53 - 53 -1.523881307656 -3.279598596959 3.552450567569 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 O19 Shell 19 SP 6 bf 54 - 57 -3.435545149168 -2.550950115528 -2.308361178772 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 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 341.0032965412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.474233336553E-02 A.U. after 22 cycles NFock= 21 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=9.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.33D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.86D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.17051 -1.09805 -1.08550 -1.01300 -0.98645 Alpha occ. eigenvalues -- -0.90020 -0.84353 -0.77080 -0.75007 -0.71335 Alpha occ. eigenvalues -- -0.63069 -0.60855 -0.58865 -0.56835 -0.54628 Alpha occ. eigenvalues -- -0.53621 -0.52423 -0.51756 -0.50937 -0.49385 Alpha occ. eigenvalues -- -0.47815 -0.45308 -0.44465 -0.43160 -0.42767 Alpha occ. eigenvalues -- -0.39655 -0.37478 -0.34345 -0.30765 Alpha virt. eigenvalues -- -0.02945 -0.01469 0.01882 0.03387 0.04589 Alpha virt. eigenvalues -- 0.09511 0.10330 0.14461 0.14648 0.16309 Alpha virt. eigenvalues -- 0.17281 0.18514 0.18989 0.19624 0.20903 Alpha virt. eigenvalues -- 0.21059 0.21298 0.21651 0.21768 0.22608 Alpha virt. eigenvalues -- 0.22834 0.22974 0.23724 0.28044 0.29021 Alpha virt. eigenvalues -- 0.29553 0.30207 0.33183 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17051 -1.09805 -1.08550 -1.01300 -0.98645 1 1 C 1S 0.07885 -0.16042 -0.09343 -0.29831 -0.31503 2 1PX -0.00236 -0.06239 -0.06112 -0.06524 -0.09902 3 1PY 0.01513 -0.04098 -0.00464 -0.05952 0.02029 4 1PZ -0.03788 0.04374 0.03147 0.04230 0.04675 5 2 C 1S 0.07964 -0.31111 -0.25578 -0.26386 -0.32185 6 1PX -0.02950 -0.01568 -0.05411 0.15098 0.03428 7 1PY 0.00649 -0.03827 -0.00629 -0.08011 0.18381 8 1PZ -0.00827 0.03324 0.04000 -0.06245 -0.06043 9 3 C 1S 0.05862 -0.32128 -0.24045 -0.28537 0.27758 10 1PX -0.02192 0.00684 -0.05132 0.16804 0.03150 11 1PY -0.01567 0.04318 0.05326 -0.04267 0.19460 12 1PZ 0.00332 0.00266 0.01604 -0.08600 -0.09114 13 4 C 1S 0.03928 -0.19568 -0.07559 -0.35279 0.30579 14 1PX -0.00207 -0.03487 -0.06149 -0.05009 0.08534 15 1PY -0.02872 0.07795 0.02972 0.08273 -0.02158 16 1PZ -0.00333 0.01309 0.00298 -0.01294 -0.04249 17 5 H 1S 0.01013 -0.06903 -0.07886 0.04121 -0.16719 18 6 H 1S 0.03794 -0.07009 -0.02096 -0.13682 -0.09898 19 7 C 1S 0.02850 -0.22800 -0.25681 0.15761 -0.36405 20 1PX -0.01236 0.00365 -0.01472 0.15018 0.04562 21 1PY 0.01221 -0.08200 -0.08084 0.00201 -0.01836 22 1PZ 0.00075 0.02209 0.03355 -0.09873 -0.02380 23 8 C 1S 0.01912 -0.23604 -0.24992 0.13757 0.38539 24 1PX -0.00888 0.02783 0.00353 0.13632 -0.02597 25 1PY -0.00660 0.06809 0.08149 -0.10332 0.00989 26 1PZ 0.00564 -0.03842 -0.02928 -0.05937 0.01544 27 9 H 1S 0.00926 -0.06599 -0.02579 -0.12445 0.14505 28 10 C 1S 0.01155 -0.20368 -0.24853 0.36291 0.18749 29 1PX -0.00680 0.06952 0.07417 -0.03486 -0.05567 30 1PY -0.00054 0.00462 0.01049 -0.05220 0.13091 31 1PZ 0.00400 -0.04821 -0.05390 0.03989 -0.00138 32 11 C 1S 0.01325 -0.20523 -0.25414 0.37747 -0.14674 33 1PX -0.00760 0.05978 0.06495 -0.02016 0.08222 34 1PY 0.00397 -0.05156 -0.05857 0.06430 0.08543 35 1PZ 0.00308 -0.02480 -0.02646 -0.00462 -0.08039 36 12 H 1S 0.00544 -0.07462 -0.07648 0.03144 0.17886 37 13 H 1S 0.00220 -0.05704 -0.07338 0.13728 0.07554 38 14 H 1S 0.00267 -0.05804 -0.07590 0.14448 -0.05961 39 15 S 1S 0.62400 0.01423 0.07640 0.03804 -0.01003 40 1PX 0.12029 -0.03086 0.00692 -0.03314 -0.01352 41 1PY 0.00693 -0.29936 0.33071 0.07896 -0.00119 42 1PZ -0.18798 -0.13428 0.07512 -0.04262 -0.04048 43 1D 0 -0.02124 0.02403 -0.03138 -0.01100 0.00009 44 1D+1 -0.01183 -0.01023 0.00553 -0.00364 -0.00371 45 1D-1 0.05965 0.04132 -0.03433 -0.00482 0.00712 46 1D+2 -0.08023 0.00593 -0.02717 -0.01857 -0.00306 47 1D-2 0.00404 -0.02545 0.02713 0.00438 0.00165 48 16 O 1S 0.38548 -0.38839 0.49921 0.13737 0.02882 49 1PX -0.02479 -0.00196 -0.04668 -0.06674 0.02990 50 1PY -0.22949 0.10069 -0.15609 -0.06448 0.02162 51 1PZ -0.00842 -0.04037 0.01532 -0.03881 0.00682 52 17 H 1S 0.02326 -0.08489 -0.01319 -0.15698 0.09379 53 18 H 1S 0.02736 -0.04800 -0.03605 -0.10056 -0.14247 54 19 O 1S 0.49487 0.41149 -0.34679 -0.03041 0.05316 55 1PX -0.03186 -0.03542 0.02167 -0.00767 -0.00733 56 1PY 0.22251 0.08986 -0.05456 0.00832 0.01122 57 1PZ 0.16121 0.08923 -0.07432 -0.01255 -0.00131 6 7 8 9 10 O O O O O Eigenvalues -- -0.90020 -0.84353 -0.77080 -0.75007 -0.71335 1 1 C 1S -0.32416 0.33071 -0.16118 0.09622 0.24592 2 1PX -0.03337 -0.08930 0.05280 -0.15211 -0.12782 3 1PY 0.00024 0.01779 0.14754 -0.00584 -0.00001 4 1PZ 0.01448 0.05938 -0.07613 0.03307 0.13306 5 2 C 1S -0.14778 -0.16978 0.18166 -0.17184 -0.14588 6 1PX 0.13983 -0.22312 -0.00484 -0.04991 -0.10484 7 1PY 0.02299 -0.01787 0.31408 0.04444 0.13868 8 1PZ -0.08419 0.13738 -0.08039 -0.00865 0.04854 9 3 C 1S 0.09139 -0.21291 0.23247 0.09940 0.17874 10 1PX -0.14509 -0.17392 -0.08433 0.06242 0.12051 11 1PY 0.13795 0.12549 -0.24829 0.10906 0.04573 12 1PZ 0.04670 0.07191 0.13972 -0.06635 -0.10071 13 4 C 1S 0.37411 0.26035 -0.14974 -0.05942 -0.22162 14 1PX 0.00973 -0.09834 0.05245 0.13943 0.11785 15 1PY 0.00472 0.05557 -0.17919 -0.03259 -0.12192 16 1PZ -0.00192 0.05520 0.04587 -0.01169 -0.08729 17 5 H 1S 0.11540 -0.07695 -0.25183 0.01602 -0.07329 18 6 H 1S -0.13050 0.21419 -0.06610 0.10360 0.18906 19 7 C 1S 0.27650 -0.20425 -0.29942 -0.00261 -0.13546 20 1PX 0.16769 0.11162 0.02631 0.13596 0.20013 21 1PY -0.04806 -0.06483 0.18054 -0.08152 -0.05496 22 1PZ -0.09503 -0.06154 -0.06817 -0.07437 -0.11552 23 8 C 1S -0.30385 -0.16382 -0.28005 0.08821 0.10972 24 1PX -0.13197 0.15425 -0.05683 -0.11969 -0.20471 25 1PY 0.05911 -0.03960 -0.16749 0.08566 0.08339 26 1PZ 0.06913 -0.09790 0.09256 0.05887 0.11683 27 9 H 1S 0.17337 0.12962 -0.17660 -0.04295 -0.14149 28 10 C 1S -0.24865 0.31548 0.09318 -0.15027 -0.20481 29 1PX 0.04690 0.12475 0.07311 -0.04168 -0.06914 30 1PY -0.20761 -0.13853 -0.22943 -0.03252 -0.10639 31 1PZ 0.02996 -0.04460 0.02097 0.03829 0.08056 32 11 C 1S 0.31318 0.26131 0.11876 0.12067 0.20777 33 1PX -0.07139 0.16420 0.13081 -0.00583 0.05611 34 1PY -0.14515 0.06720 0.14065 -0.11504 -0.13314 35 1PZ 0.09240 -0.13246 -0.12856 0.03655 0.00350 36 12 H 1S -0.12699 -0.06251 -0.24511 0.06705 0.05784 37 13 H 1S -0.11944 0.20091 0.04769 -0.10431 -0.16662 38 14 H 1S 0.15703 0.17357 0.06698 0.09455 0.17491 39 15 S 1S -0.04346 0.01912 0.05092 0.44399 -0.26728 40 1PX -0.01041 0.02982 0.00408 -0.02116 0.01922 41 1PY -0.00258 -0.03878 0.01753 0.00636 0.00265 42 1PZ -0.04302 0.06890 -0.00956 0.08111 -0.00144 43 1D 0 0.00039 0.00711 -0.00234 -0.00032 0.00018 44 1D+1 -0.00396 0.00462 -0.00003 0.00428 0.00083 45 1D-1 0.00870 0.00430 -0.00226 -0.01363 -0.00300 46 1D+2 -0.00114 0.01033 0.00071 0.00610 -0.00638 47 1D-2 0.00218 -0.00084 0.00227 0.00031 -0.00110 48 16 O 1S 0.05608 -0.03370 -0.09117 -0.44151 0.24621 49 1PX 0.04938 0.05579 -0.01798 -0.08388 0.00683 50 1PY 0.05002 0.04234 -0.07280 -0.27434 0.12172 51 1PZ 0.02018 0.06330 -0.01216 0.00423 -0.04020 52 17 H 1S 0.16164 0.18939 -0.07592 -0.08319 -0.18122 53 18 H 1S -0.14375 0.16200 -0.17513 0.07212 0.15390 54 19 O 1S 0.06581 -0.00384 -0.05780 -0.42604 0.26832 55 1PX -0.00468 0.00846 -0.00230 -0.03599 0.03321 56 1PY 0.00311 -0.00915 0.02361 0.14965 -0.13094 57 1PZ -0.00982 0.01896 0.00860 0.14972 -0.10468 11 12 13 14 15 O O O O O Eigenvalues -- -0.63069 -0.60855 -0.58865 -0.56835 -0.54628 1 1 C 1S -0.06883 -0.06178 -0.03077 -0.03305 -0.00313 2 1PX 0.25085 -0.08033 0.24944 -0.09528 -0.05662 3 1PY -0.01768 0.31250 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1S 1.10820 24 1PX 0.96029 25 1PY 1.04506 26 1PZ 0.95853 27 9 H 1S 0.85415 28 10 C 1S 1.10535 29 1PX 1.06204 30 1PY 0.98827 31 1PZ 1.06002 32 11 C 1S 1.10782 33 1PX 0.99826 34 1PY 1.00520 35 1PZ 0.94814 36 12 H 1S 0.85886 37 13 H 1S 0.84728 38 14 H 1S 0.85887 39 15 S 1S 1.88185 40 1PX 0.82931 41 1PY 0.77834 42 1PZ 0.85301 43 1D 0 0.06870 44 1D+1 0.01756 45 1D-1 0.13987 46 1D+2 0.17836 47 1D-2 0.07619 48 16 O 1S 1.88355 49 1PX 1.61159 50 1PY 1.42935 51 1PZ 1.70236 52 17 H 1S 0.85320 53 18 H 1S 0.82875 54 19 O 1S 1.87384 55 1PX 1.63490 56 1PY 1.48018 57 1PZ 1.61404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.532767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.805466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077078 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839822 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830732 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.244636 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.072078 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854154 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.215680 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.059425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858855 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858866 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.823192 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626854 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853203 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828747 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.602973 Mulliken charges: 1 1 C -0.532767 2 C 0.194534 3 C -0.168194 4 C -0.077078 5 H 0.160178 6 H 0.169268 7 C -0.244636 8 C -0.072078 9 H 0.145846 10 C -0.215680 11 C -0.059425 12 H 0.141145 13 H 0.152721 14 H 0.141134 15 S 1.176808 16 O -0.626854 17 H 0.146797 18 H 0.171253 19 O -0.602973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.192246 2 C 0.194534 3 C -0.168194 4 C 0.215565 7 C -0.084458 8 C 0.069067 10 C -0.062959 11 C 0.081709 15 S 1.176808 16 O -0.626854 19 O -0.602973 APT charges: 1 1 C -0.532767 2 C 0.194534 3 C -0.168194 4 C -0.077078 5 H 0.160178 6 H 0.169268 7 C -0.244636 8 C -0.072078 9 H 0.145846 10 C -0.215680 11 C -0.059425 12 H 0.141145 13 H 0.152721 14 H 0.141134 15 S 1.176808 16 O -0.626854 17 H 0.146797 18 H 0.171253 19 O -0.602973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.192246 2 C 0.194534 3 C -0.168194 4 C 0.215565 7 C -0.084458 8 C 0.069067 10 C -0.062959 11 C 0.081709 15 S 1.176808 16 O -0.626854 19 O -0.602973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0825 Y= 1.4812 Z= 2.1853 Tot= 2.6412 N-N= 3.410032965412D+02 E-N=-6.105894563487D+02 KE=-3.440105718123D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170515 -0.905801 2 O -1.098051 -1.005095 3 O -1.085500 -0.974100 4 O -1.012999 -1.015689 5 O -0.986454 -1.004480 6 O -0.900199 -0.910063 7 O -0.843527 -0.861549 8 O -0.770796 -0.776028 9 O -0.750068 -0.650632 10 O -0.713353 -0.692959 11 O -0.630693 -0.622417 12 O -0.608547 -0.580362 13 O -0.588652 -0.605407 14 O -0.568345 -0.455314 15 O -0.546284 -0.403976 16 O -0.536207 -0.426013 17 O -0.524226 -0.526258 18 O -0.517563 -0.451774 19 O -0.509367 -0.519983 20 O -0.493852 -0.485124 21 O -0.478153 -0.438664 22 O -0.453082 -0.426746 23 O -0.444655 -0.352553 24 O -0.431600 -0.380416 25 O -0.427670 -0.343703 26 O -0.396548 -0.384710 27 O -0.374782 -0.369571 28 O -0.343449 -0.287890 29 O -0.307645 -0.343251 30 V -0.029451 -0.298885 31 V -0.014685 -0.155830 32 V 0.018818 -0.123681 33 V 0.033872 -0.274934 34 V 0.045890 -0.215976 35 V 0.095114 -0.191798 36 V 0.103302 -0.079042 37 V 0.144607 -0.216159 38 V 0.146482 -0.210872 39 V 0.163091 -0.227605 40 V 0.172813 -0.198609 41 V 0.185144 -0.223648 42 V 0.189888 -0.202313 43 V 0.196240 -0.213920 44 V 0.209034 -0.226311 45 V 0.210587 -0.232033 46 V 0.212983 -0.259388 47 V 0.216513 -0.240637 48 V 0.217679 -0.242556 49 V 0.226082 -0.220766 50 V 0.228345 -0.214590 51 V 0.229741 -0.233750 52 V 0.237241 -0.245389 53 V 0.280444 -0.061755 54 V 0.290209 -0.120893 55 V 0.295529 -0.097396 56 V 0.302069 -0.102129 57 V 0.331826 -0.039253 Total kinetic energy from orbitals=-3.440105718123D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.168 -4.585 122.216 -18.827 2.315 54.275 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 6 0.003266361 0.000953660 0.004285259 2 6 0.000000246 -0.000052000 -0.000026185 3 6 -0.000002880 0.000058684 -0.000018550 4 6 -0.000944958 0.000547555 -0.000433531 5 1 0.000002192 0.000009141 -0.000005602 6 1 0.000017018 0.000026472 -0.000008645 7 6 0.000001958 -0.000015409 -0.000005148 8 6 -0.000003704 0.000007642 0.000011976 9 1 0.000000127 -0.000051112 -0.000035988 10 6 0.000001393 -0.000005948 -0.000002110 11 6 -0.000000309 0.000011411 0.000002340 12 1 0.000012402 -0.000004699 -0.000002734 13 1 -0.000003855 -0.000002842 0.000002361 14 1 -0.000005628 -0.000002697 0.000004734 15 16 -0.003247103 -0.001033302 -0.004350992 16 8 0.000894932 -0.000386253 0.000637494 17 1 0.000022457 -0.000025722 -0.000093421 18 1 0.000003168 -0.000021459 -0.000002188 19 8 -0.000013818 -0.000013123 0.000040932 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350992 RMS 0.001053377 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011902270 RMS 0.002670517 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07306 0.00666 0.00813 0.00886 0.01104 Eigenvalues --- 0.01652 0.01661 0.01971 0.02250 0.02307 Eigenvalues --- 0.02437 0.02636 0.02866 0.03036 0.03302 Eigenvalues --- 0.03665 0.06291 0.07411 0.07800 0.08523 Eigenvalues --- 0.09323 0.10300 0.10771 0.10942 0.11159 Eigenvalues --- 0.11240 0.13602 0.14822 0.14945 0.16476 Eigenvalues --- 0.18666 0.19987 0.24259 0.26263 0.26328 Eigenvalues --- 0.26812 0.27166 0.27479 0.27938 0.28064 Eigenvalues --- 0.29041 0.40359 0.41168 0.42701 0.45677 Eigenvalues --- 0.48641 0.56263 0.63982 0.66959 0.70497 Eigenvalues --- 0.78954 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 -0.65082 -0.29736 0.28500 0.23741 -0.22588 R18 R20 R1 A27 R6 1 0.19768 -0.16463 0.15504 -0.13982 0.13134 RFO step: Lambda0=1.254924336D-03 Lambda=-2.66980308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04715324 RMS(Int)= 0.00102285 Iteration 2 RMS(Cart)= 0.00159729 RMS(Int)= 0.00029089 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00029089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59244 0.00033 0.00000 0.00375 0.00375 2.59618 R2 2.04235 0.00003 0.00000 0.00563 0.00563 2.04799 R3 2.04179 0.00002 0.00000 0.00389 0.00389 2.04568 R4 2.75461 -0.00246 0.00000 0.00624 0.00625 2.76085 R5 2.76148 -0.00023 0.00000 -0.00076 -0.00076 2.76072 R6 2.59783 -0.00230 0.00000 -0.01436 -0.01436 2.58347 R7 2.75280 -0.00032 0.00000 0.00683 0.00683 2.75963 R8 2.04899 -0.00006 0.00000 -0.00265 -0.00265 2.04635 R9 3.77945 -0.00241 0.00000 0.20390 0.20391 3.98336 R10 2.05127 -0.00015 0.00000 -0.00269 -0.00246 2.04881 R11 2.05836 -0.00001 0.00000 0.00075 0.00075 2.05911 R12 2.55917 0.00033 0.00000 -0.00085 -0.00085 2.55832 R13 2.55996 0.00027 0.00000 -0.00264 -0.00264 2.55732 R14 2.06037 -0.00001 0.00000 0.00016 0.00016 2.06053 R15 2.73566 0.00058 0.00000 0.00242 0.00241 2.73808 R16 2.05494 0.00000 0.00000 0.00083 0.00083 2.05578 R17 2.05968 0.00001 0.00000 0.00034 0.00034 2.06001 R18 2.74726 0.00053 0.00000 -0.00598 -0.00598 2.74129 R19 2.68794 0.00004 0.00000 0.00648 0.00648 2.69442 R20 4.05112 -0.00043 0.00000 0.03080 0.03068 4.08180 A1 2.15245 -0.00001 0.00000 -0.00810 -0.00852 2.14394 A2 2.12341 0.00000 0.00000 -0.00431 -0.00473 2.11868 A3 1.96618 0.00001 0.00000 -0.00184 -0.00228 1.96390 A4 2.12461 -0.00322 0.00000 -0.00196 -0.00197 2.12263 A5 2.10182 0.00252 0.00000 -0.00019 -0.00020 2.10162 A6 2.05051 0.00052 0.00000 0.00146 0.00146 2.05196 A7 2.10828 -0.00612 0.00000 0.00506 0.00505 2.11333 A8 2.06393 0.00101 0.00000 -0.00377 -0.00377 2.06017 A9 2.10335 0.00494 0.00000 -0.00074 -0.00074 2.10261 A10 2.12756 0.00085 0.00000 0.00628 0.00567 2.13324 A11 1.73366 -0.01190 0.00000 -0.03501 -0.03486 1.69880 A12 2.15571 0.00136 0.00000 0.01202 0.01054 2.16625 A13 1.70670 0.00907 0.00000 0.03850 0.03864 1.74533 A14 1.98241 -0.00163 0.00000 -0.00357 -0.00464 1.97777 A15 2.04249 0.00035 0.00000 -0.00016 -0.00016 2.04233 A16 2.12217 -0.00073 0.00000 0.00047 0.00047 2.12264 A17 2.11852 0.00038 0.00000 -0.00031 -0.00031 2.11822 A18 2.12339 -0.00091 0.00000 0.00070 0.00070 2.12409 A19 2.04323 0.00044 0.00000 -0.00236 -0.00236 2.04087 A20 2.11649 0.00046 0.00000 0.00168 0.00168 2.11817 A21 2.09727 0.00001 0.00000 0.00117 0.00117 2.09843 A22 2.12717 0.00000 0.00000 0.00030 0.00030 2.12747 A23 2.05873 -0.00001 0.00000 -0.00147 -0.00147 2.05726 A24 2.10848 0.00006 0.00000 0.00007 0.00007 2.10855 A25 2.12071 -0.00003 0.00000 0.00049 0.00050 2.12121 A26 2.05398 -0.00004 0.00000 -0.00057 -0.00057 2.05341 A27 2.29425 -0.00006 0.00000 -0.01567 -0.01567 2.27858 A28 2.14737 -0.00895 0.00000 -0.02725 -0.02805 2.11933 A29 2.00292 -0.00647 0.00000 -0.01399 -0.01293 1.98999 D1 -0.43502 -0.00092 0.00000 -0.03432 -0.03425 -0.46927 D2 2.82954 0.00092 0.00000 -0.02764 -0.02758 2.80196 D3 3.03333 -0.00092 0.00000 0.02108 0.02102 3.05435 D4 0.01471 0.00092 0.00000 0.02775 0.02768 0.04240 D5 0.01498 0.00193 0.00000 0.00738 0.00738 0.02236 D6 -2.99491 0.00304 0.00000 0.00269 0.00270 -2.99221 D7 3.03706 0.00029 0.00000 0.00079 0.00079 3.03785 D8 0.02717 0.00140 0.00000 -0.00390 -0.00389 0.02328 D9 -0.12250 -0.00185 0.00000 -0.00252 -0.00252 -0.12503 D10 3.02286 -0.00239 0.00000 -0.00459 -0.00459 3.01827 D11 3.13697 0.00018 0.00000 0.00411 0.00411 3.14108 D12 -0.00086 -0.00036 0.00000 0.00204 0.00205 0.00119 D13 -2.91324 0.00457 0.00000 0.01990 0.01995 -2.89328 D14 -1.07527 0.00777 0.00000 0.04508 0.04502 -1.03025 D15 0.44123 0.00124 0.00000 -0.06822 -0.06822 0.37300 D16 0.09368 0.00311 0.00000 0.02447 0.02454 0.11822 D17 1.93165 0.00631 0.00000 0.04966 0.04961 1.98125 D18 -2.83504 -0.00022 0.00000 -0.06364 -0.06364 -2.89868 D19 -0.04002 -0.00155 0.00000 0.00374 0.00373 -0.03629 D20 3.11449 -0.00101 0.00000 0.00203 0.00202 3.11652 D21 -3.05029 0.00043 0.00000 -0.00139 -0.00138 -3.05167 D22 0.10422 0.00097 0.00000 -0.00310 -0.00309 0.10113 D23 0.69904 -0.00016 0.00000 -0.00351 -0.00268 0.69636 D24 2.86783 0.00008 0.00000 0.00461 0.00418 2.87201 D25 -0.01488 -0.00059 0.00000 0.00013 0.00013 -0.01475 D26 3.13179 0.00012 0.00000 0.00057 0.00057 3.13236 D27 3.13065 -0.00115 0.00000 -0.00202 -0.00202 3.12862 D28 -0.00587 -0.00044 0.00000 -0.00158 -0.00158 -0.00745 D29 0.02509 0.00060 0.00000 -0.00146 -0.00146 0.02363 D30 -3.12314 0.00050 0.00000 -0.00242 -0.00242 -3.12556 D31 -3.12996 0.00004 0.00000 0.00029 0.00029 -3.12967 D32 0.00500 -0.00007 0.00000 -0.00067 -0.00067 0.00433 D33 0.00290 0.00047 0.00000 -0.00048 -0.00048 0.00242 D34 3.13961 -0.00021 0.00000 -0.00090 -0.00090 3.13871 D35 -3.13231 0.00057 0.00000 0.00044 0.00043 -3.13188 D36 0.00439 -0.00012 0.00000 0.00001 0.00001 0.00441 D37 -1.76229 -0.00083 0.00000 -0.02018 -0.02059 -1.78288 D38 -2.34249 0.00083 0.00000 -0.00412 -0.00371 -2.34620 Item Value Threshold Converged? Maximum Force 0.011902 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.158508 0.001800 NO RMS Displacement 0.048135 0.001200 NO Predicted change in Energy=-7.613086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635747 -0.695586 -1.548540 2 6 0 -0.513046 -0.356066 -0.875904 3 6 0 -0.738443 0.999901 -0.380919 4 6 0 0.179463 1.990527 -0.593293 5 1 0 -1.300875 -2.392491 -0.867667 6 1 0 1.218858 0.021237 -2.114807 7 6 0 -1.477368 -1.384578 -0.493145 8 6 0 -1.891359 1.231831 0.484857 9 1 0 0.150208 2.929871 -0.055329 10 6 0 -2.758958 0.240518 0.794577 11 6 0 -2.544545 -1.100685 0.290005 12 1 0 -2.028826 2.245110 0.863417 13 1 0 -3.626918 0.413169 1.427267 14 1 0 -3.267941 -1.867406 0.567823 15 16 0 2.052154 -0.359905 0.246309 16 8 0 1.805107 1.063552 0.376892 17 1 0 0.927851 1.968183 -1.377430 18 1 0 0.835182 -1.717847 -1.843619 19 8 0 1.782702 -1.433784 1.144730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373841 0.000000 3 C 2.475160 1.460980 0.000000 4 C 2.887195 2.462912 1.367112 0.000000 5 H 2.663377 2.183522 3.472978 4.634385 0.000000 6 H 1.083749 2.162575 2.791985 2.696933 3.705468 7 C 2.460452 1.460910 2.498869 3.761177 1.089636 8 C 3.773050 2.504563 1.460333 2.454858 3.913273 9 H 3.950869 3.451178 2.149533 1.082880 5.576116 10 C 4.229717 2.861912 2.457831 3.690939 3.438284 11 C 3.695755 2.457801 2.850369 4.213790 2.134404 12 H 4.643833 3.476916 2.182660 2.657698 5.003389 13 H 5.315551 3.948737 3.457901 4.589037 4.306846 14 H 4.592486 3.458025 3.939533 5.302493 2.491123 15 S 2.310924 2.799933 3.167005 3.120326 4.076168 16 O 2.858191 2.993100 2.654802 2.107903 4.810435 17 H 2.685195 2.780260 2.169594 1.084183 4.923673 18 H 1.082526 2.146773 3.464382 3.968037 2.443434 19 O 3.018964 3.242668 3.821858 4.161370 3.804906 6 7 8 9 10 6 H 0.000000 7 C 3.446119 0.000000 8 C 4.230513 2.823734 0.000000 9 H 3.720700 4.631971 2.709822 0.000000 10 C 4.933114 2.437547 1.353276 4.051938 0.000000 11 C 4.604891 1.353803 2.430073 4.860692 1.448928 12 H 4.935876 3.913949 1.090384 2.461947 2.134530 13 H 6.015101 3.397122 2.137876 4.774784 1.087870 14 H 5.558312 2.136568 3.392217 5.923337 2.180327 15 S 2.532690 3.748903 4.259322 3.811956 4.879334 16 O 2.763814 4.186281 3.701869 2.531531 4.656450 17 H 2.102144 4.219958 3.458073 1.810393 4.614650 18 H 1.801433 2.698655 4.642890 5.026773 4.869611 19 O 3.613805 3.648714 4.586901 4.811098 4.853098 11 12 13 14 15 11 C 0.000000 12 H 3.433527 0.000000 13 H 2.180975 2.495563 0.000000 14 H 1.090113 4.305295 2.463439 0.000000 15 S 4.656211 4.880709 5.851851 5.538893 0.000000 16 O 4.859109 4.041265 5.570743 5.861978 1.450626 17 H 4.925019 3.720218 5.570486 6.008362 3.052962 18 H 4.044229 5.588883 5.928766 4.761621 2.773594 19 O 4.423412 5.304822 5.723203 5.101945 1.425826 16 17 18 19 16 O 0.000000 17 H 2.159995 0.000000 18 H 3.688848 3.716549 0.000000 19 O 2.612808 4.320352 3.147811 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688983 -0.610773 1.540794 2 6 0 0.482927 -0.330663 0.880790 3 6 0 0.764570 1.001858 0.352087 4 6 0 -0.121742 2.029288 0.518926 5 1 0 1.198946 -2.392448 0.945028 6 1 0 -1.256724 0.141800 2.075412 7 6 0 1.417359 -1.402462 0.545617 8 6 0 1.940307 1.168767 -0.497828 9 1 0 -0.049911 2.951135 -0.044694 10 6 0 2.778079 0.139575 -0.762893 11 6 0 2.507756 -1.178299 -0.224816 12 1 0 2.119985 2.165343 -0.902168 13 1 0 3.662808 0.263829 -1.383598 14 1 0 3.208731 -1.977228 -0.467079 15 16 0 -2.060207 -0.278391 -0.289408 16 8 0 -1.761129 1.131329 -0.455413 17 1 0 -0.884452 2.055437 1.289018 18 1 0 -0.929392 -1.616594 1.860776 19 8 0 -1.812410 -1.386425 -1.151866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582462 0.8139890 0.6901736 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 341.2405282492 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.019553 0.005294 0.011920 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537485186675E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911220 -0.000244780 -0.000093515 2 6 -0.001449757 0.000417879 0.000333518 3 6 -0.001057787 -0.001260334 0.000262903 4 6 0.001351893 0.000297453 0.000430454 5 1 0.000003460 -0.000008662 0.000016120 6 1 -0.000260618 0.000129049 -0.000563488 7 6 0.000274250 0.000162772 -0.000248976 8 6 0.000283626 0.000118927 -0.000332668 9 1 -0.000276243 0.000414784 -0.000167161 10 6 -0.000118106 -0.000322936 -0.000007930 11 6 -0.000161813 0.000230058 0.000182043 12 1 -0.000002688 -0.000004555 0.000000689 13 1 0.000014037 -0.000000998 0.000003794 14 1 0.000003284 -0.000005199 -0.000000830 15 16 0.000962511 -0.000697251 0.000455933 16 8 -0.000054064 0.001230735 0.000249893 17 1 -0.000056142 0.000013026 -0.000298335 18 1 -0.000297768 -0.000234296 -0.000518811 19 8 -0.000069295 -0.000235673 0.000296367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449757 RMS 0.000482987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198603 RMS 0.000704643 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08022 0.00666 0.00813 0.00885 0.01103 Eigenvalues --- 0.01656 0.01679 0.01956 0.02270 0.02307 Eigenvalues --- 0.02602 0.02643 0.02853 0.03038 0.03268 Eigenvalues --- 0.03658 0.06280 0.07476 0.07834 0.08502 Eigenvalues --- 0.09327 0.10300 0.10772 0.10942 0.11159 Eigenvalues --- 0.11240 0.13603 0.14823 0.14958 0.16478 Eigenvalues --- 0.18739 0.20483 0.24304 0.26263 0.26327 Eigenvalues --- 0.26814 0.27158 0.27483 0.27944 0.28064 Eigenvalues --- 0.29059 0.40376 0.41215 0.42758 0.45675 Eigenvalues --- 0.48776 0.56505 0.63982 0.66960 0.70515 Eigenvalues --- 0.79387 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 D2 1 -0.67636 0.29137 -0.26937 0.23974 -0.19989 R18 R20 R1 R6 A27 1 0.19329 -0.16598 0.15100 0.12833 -0.12828 RFO step: Lambda0=2.419196367D-05 Lambda=-1.09413324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00829733 RMS(Int)= 0.00003067 Iteration 2 RMS(Cart)= 0.00004270 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59618 0.00096 0.00000 0.00115 0.00115 2.59733 R2 2.04799 0.00024 0.00000 -0.00010 -0.00010 2.04789 R3 2.04568 0.00031 0.00000 0.00036 0.00036 2.04604 R4 2.76085 0.00009 0.00000 -0.00180 -0.00180 2.75905 R5 2.76072 -0.00020 0.00000 -0.00084 -0.00084 2.75988 R6 2.58347 0.00184 0.00000 0.00333 0.00333 2.58679 R7 2.75963 -0.00020 0.00000 -0.00172 -0.00172 2.75791 R8 2.04635 0.00028 0.00000 0.00079 0.00079 2.04714 R9 3.98336 0.00081 0.00000 -0.01826 -0.01827 3.96509 R10 2.04881 0.00020 0.00000 0.00096 0.00096 2.04977 R11 2.05911 0.00000 0.00000 -0.00011 -0.00011 2.05901 R12 2.55832 0.00010 0.00000 0.00058 0.00058 2.55889 R13 2.55732 0.00013 0.00000 0.00078 0.00078 2.55810 R14 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06048 R15 2.73808 -0.00035 0.00000 -0.00075 -0.00075 2.73732 R16 2.05578 -0.00001 0.00000 -0.00013 -0.00013 2.05565 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74129 0.00100 0.00000 0.00315 0.00315 2.74444 R19 2.69442 0.00038 0.00000 0.00009 0.00009 2.69451 R20 4.08180 0.00016 0.00000 -0.00005 -0.00004 4.08176 A1 2.14394 -0.00020 0.00000 -0.00107 -0.00108 2.14285 A2 2.11868 -0.00018 0.00000 -0.00123 -0.00124 2.11744 A3 1.96390 0.00006 0.00000 -0.00091 -0.00093 1.96297 A4 2.12263 0.00053 0.00000 -0.00101 -0.00101 2.12163 A5 2.10162 -0.00046 0.00000 0.00101 0.00101 2.10263 A6 2.05196 -0.00002 0.00000 0.00011 0.00011 2.05208 A7 2.11333 0.00127 0.00000 -0.00139 -0.00139 2.11194 A8 2.06017 -0.00016 0.00000 0.00102 0.00102 2.06118 A9 2.10261 -0.00107 0.00000 0.00082 0.00082 2.10343 A10 2.13324 -0.00018 0.00000 0.00026 0.00022 2.13346 A11 1.69880 0.00320 0.00000 0.00711 0.00713 1.70593 A12 2.16625 -0.00039 0.00000 -0.00289 -0.00294 2.16332 A13 1.74533 -0.00211 0.00000 -0.00044 -0.00045 1.74489 A14 1.97777 0.00044 0.00000 0.00082 0.00078 1.97855 A15 2.04233 -0.00006 0.00000 0.00051 0.00051 2.04284 A16 2.12264 0.00013 0.00000 -0.00046 -0.00046 2.12218 A17 2.11822 -0.00007 0.00000 -0.00005 -0.00005 2.11816 A18 2.12409 0.00020 0.00000 -0.00052 -0.00052 2.12357 A19 2.04087 -0.00009 0.00000 0.00073 0.00073 2.04160 A20 2.11817 -0.00010 0.00000 -0.00020 -0.00020 2.11797 A21 2.09843 -0.00007 0.00000 -0.00021 -0.00021 2.09822 A22 2.12747 0.00003 0.00000 -0.00019 -0.00019 2.12728 A23 2.05726 0.00004 0.00000 0.00040 0.00040 2.05766 A24 2.10855 -0.00007 0.00000 0.00011 0.00010 2.10866 A25 2.12121 0.00003 0.00000 -0.00032 -0.00032 2.12088 A26 2.05341 0.00004 0.00000 0.00022 0.00022 2.05363 A27 2.27858 -0.00019 0.00000 -0.00200 -0.00200 2.27658 A28 2.11933 0.00194 0.00000 -0.00157 -0.00158 2.11774 A29 1.98999 0.00128 0.00000 -0.00453 -0.00451 1.98547 D1 -0.46927 -0.00026 0.00000 -0.00371 -0.00371 -0.47298 D2 2.80196 -0.00075 0.00000 -0.00477 -0.00477 2.79720 D3 3.05435 0.00074 0.00000 0.00690 0.00690 3.06125 D4 0.04240 0.00024 0.00000 0.00584 0.00584 0.04824 D5 0.02236 -0.00045 0.00000 0.00080 0.00080 0.02317 D6 -2.99221 -0.00082 0.00000 -0.00331 -0.00331 -2.99552 D7 3.03785 0.00000 0.00000 0.00190 0.00190 3.03975 D8 0.02328 -0.00037 0.00000 -0.00221 -0.00221 0.02107 D9 -0.12503 0.00048 0.00000 0.00270 0.00270 -0.12232 D10 3.01827 0.00061 0.00000 0.00239 0.00239 3.02066 D11 3.14108 -0.00003 0.00000 0.00177 0.00177 -3.14033 D12 0.00119 0.00009 0.00000 0.00146 0.00146 0.00265 D13 -2.89328 -0.00149 0.00000 -0.01363 -0.01363 -2.90692 D14 -1.03025 -0.00190 0.00000 -0.00914 -0.00912 -1.03937 D15 0.37300 -0.00016 0.00000 0.00517 0.00516 0.37816 D16 0.11822 -0.00104 0.00000 -0.00941 -0.00941 0.10881 D17 1.98125 -0.00146 0.00000 -0.00491 -0.00490 1.97635 D18 -2.89868 0.00029 0.00000 0.00939 0.00938 -2.88930 D19 -0.03629 0.00042 0.00000 0.00166 0.00166 -0.03463 D20 3.11652 0.00027 0.00000 0.00120 0.00120 3.11772 D21 -3.05167 -0.00012 0.00000 -0.00226 -0.00227 -3.05394 D22 0.10113 -0.00027 0.00000 -0.00272 -0.00272 0.09841 D23 0.69636 -0.00017 0.00000 0.00196 0.00198 0.69834 D24 2.87201 0.00003 0.00000 0.00427 0.00427 2.87627 D25 -0.01475 0.00016 0.00000 0.00001 0.00001 -0.01474 D26 3.13236 -0.00002 0.00000 -0.00010 -0.00010 3.13226 D27 3.12862 0.00029 0.00000 -0.00031 -0.00031 3.12831 D28 -0.00745 0.00011 0.00000 -0.00042 -0.00042 -0.00788 D29 0.02363 -0.00017 0.00000 -0.00021 -0.00021 0.02342 D30 -3.12556 -0.00015 0.00000 -0.00031 -0.00031 -3.12586 D31 -3.12967 -0.00001 0.00000 0.00027 0.00027 -3.12939 D32 0.00433 0.00001 0.00000 0.00017 0.00017 0.00450 D33 0.00242 -0.00012 0.00000 -0.00068 -0.00068 0.00174 D34 3.13871 0.00005 0.00000 -0.00058 -0.00058 3.13813 D35 -3.13188 -0.00015 0.00000 -0.00058 -0.00058 -3.13246 D36 0.00441 0.00003 0.00000 -0.00048 -0.00048 0.00393 D37 -1.78288 0.00012 0.00000 0.00132 0.00132 -1.78156 D38 -2.34620 -0.00018 0.00000 0.00165 0.00166 -2.34454 Item Value Threshold Converged? Maximum Force 0.003199 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.027146 0.001800 NO RMS Displacement 0.008276 0.001200 NO Predicted change in Energy=-4.264712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632927 -0.697679 -1.552258 2 6 0 -0.514891 -0.358856 -0.876371 3 6 0 -0.736270 0.995184 -0.377128 4 6 0 0.185307 1.984706 -0.590093 5 1 0 -1.307020 -2.393507 -0.872742 6 1 0 1.213517 0.020481 -2.119323 7 6 0 -1.481194 -1.385920 -0.496428 8 6 0 -1.888441 1.229133 0.487555 9 1 0 0.153432 2.928172 -0.058688 10 6 0 -2.759321 0.239287 0.794560 11 6 0 -2.548058 -1.100966 0.287287 12 1 0 -2.023418 2.241838 0.868472 13 1 0 -3.627143 0.413176 1.426983 14 1 0 -3.273273 -1.866692 0.563093 15 16 0 2.060204 -0.349811 0.256187 16 8 0 1.806914 1.074685 0.381938 17 1 0 0.927662 1.961164 -1.380608 18 1 0 0.826461 -1.718649 -1.856303 19 8 0 1.791596 -1.420193 1.159095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374449 0.000000 3 C 2.474149 1.460026 0.000000 4 C 2.884669 2.462623 1.368872 0.000000 5 H 2.664764 2.183412 3.471976 4.634186 0.000000 6 H 1.083698 2.162456 2.790511 2.693313 3.705996 7 C 2.461293 1.460466 2.497759 3.761265 1.089579 8 C 3.772366 2.503726 1.459421 2.456145 3.913053 9 H 3.950628 3.452508 2.151608 1.083298 5.578160 10 C 4.229989 2.861338 2.457024 3.692503 3.438122 11 C 3.696652 2.457356 2.849187 4.214552 2.134598 12 H 4.642936 3.476167 2.182296 2.659321 5.003146 13 H 5.315832 3.948112 3.456978 4.590542 4.306876 14 H 4.593441 3.457499 3.938367 5.303290 2.491046 15 S 2.329937 2.813163 3.167076 3.111495 4.097484 16 O 2.874131 3.004856 2.655237 2.098236 4.826920 17 H 2.680631 2.778076 2.169968 1.084694 4.920863 18 H 1.082718 2.146748 3.463376 3.966006 2.444292 19 O 3.035782 3.254142 3.818918 4.151284 3.831074 6 7 8 9 10 6 H 0.000000 7 C 3.445754 0.000000 8 C 4.228332 2.823575 0.000000 9 H 3.718153 4.634113 2.711892 0.000000 10 C 4.931737 2.437531 1.353690 4.054905 0.000000 11 C 4.604222 1.354107 2.429931 4.863301 1.448530 12 H 4.933465 3.913768 1.090361 2.463605 2.134766 13 H 6.013525 3.397257 2.138082 4.777569 1.087801 14 H 5.557703 2.136650 3.392285 5.926182 2.180109 15 S 2.548929 3.765827 4.258920 3.805272 4.885152 16 O 2.778447 4.199733 3.700089 2.522611 4.660327 17 H 2.096106 4.217503 3.457795 1.811632 4.614116 18 H 1.800991 2.699118 4.642605 5.027657 4.870156 19 O 3.627360 3.667845 4.583947 4.803629 4.857737 11 12 13 14 15 11 C 0.000000 12 H 3.433273 0.000000 13 H 2.180816 2.495571 0.000000 14 H 1.090111 4.305277 2.463601 0.000000 15 S 4.669185 4.875193 5.856521 5.553477 0.000000 16 O 4.869106 4.033658 5.573032 5.873059 1.452294 17 H 4.923327 3.721023 5.570017 6.006523 3.049976 18 H 4.045230 5.588529 5.929522 4.762689 2.803293 19 O 4.437855 5.296155 5.726756 5.119325 1.425872 16 17 18 19 16 O 0.000000 17 H 2.159976 0.000000 18 H 3.711297 3.711813 0.000000 19 O 2.613163 4.316254 3.180124 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675244 -0.626248 1.547532 2 6 0 0.491734 -0.337327 0.881351 3 6 0 0.760037 0.997248 0.353529 4 6 0 -0.135062 2.017965 0.528878 5 1 0 1.223702 -2.393608 0.938098 6 1 0 -1.242659 0.121964 2.088476 7 6 0 1.432859 -1.400894 0.540663 8 6 0 1.931028 1.176679 -0.498817 9 1 0 -0.067759 2.946983 -0.024232 10 6 0 2.776814 0.154837 -0.768933 11 6 0 2.518911 -1.166062 -0.233257 12 1 0 2.101224 2.175532 -0.901571 13 1 0 3.658469 0.288119 -1.392016 14 1 0 3.225243 -1.958962 -0.479727 15 16 0 -2.065255 -0.280922 -0.290191 16 8 0 -1.768415 1.132163 -0.445857 17 1 0 -0.889197 2.035103 1.308331 18 1 0 -0.903092 -1.633520 1.872750 19 8 0 -1.815124 -1.380168 -1.163234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6571352 0.8104595 0.6892556 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 341.0590929569 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003046 -0.001128 -0.001970 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540584510884E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094226 0.000067767 0.000090651 2 6 0.000237572 -0.000049013 0.000010228 3 6 0.000040335 0.000202936 -0.000060860 4 6 0.000026852 -0.000052909 0.000020966 5 1 -0.000001344 0.000001966 -0.000003179 6 1 0.000073610 -0.000049111 0.000118220 7 6 -0.000029474 -0.000025086 0.000034620 8 6 -0.000021443 -0.000025098 0.000031602 9 1 -0.000037579 -0.000039614 0.000027648 10 6 0.000013139 0.000034632 0.000001907 11 6 0.000018801 -0.000022772 -0.000021262 12 1 -0.000001311 -0.000000040 0.000000815 13 1 -0.000001297 0.000001279 -0.000001271 14 1 -0.000000264 -0.000000235 -0.000000088 15 16 -0.000230457 0.000043419 -0.000215057 16 8 -0.000071217 -0.000185738 -0.000132914 17 1 -0.000022509 0.000010523 0.000030428 18 1 0.000098519 0.000055555 0.000128495 19 8 0.000002293 0.000031539 -0.000060947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237572 RMS 0.000079274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006815 RMS 0.000221188 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10220 0.00646 0.00813 0.00864 0.01103 Eigenvalues --- 0.01608 0.01690 0.01914 0.02265 0.02287 Eigenvalues --- 0.02525 0.02674 0.02857 0.03039 0.03211 Eigenvalues --- 0.03591 0.06267 0.07666 0.07911 0.08508 Eigenvalues --- 0.09420 0.10301 0.10773 0.10942 0.11159 Eigenvalues --- 0.11240 0.13600 0.14825 0.14989 0.16482 Eigenvalues --- 0.18848 0.22153 0.24685 0.26263 0.26332 Eigenvalues --- 0.26822 0.27159 0.27496 0.27986 0.28066 Eigenvalues --- 0.29155 0.40428 0.41373 0.42983 0.45674 Eigenvalues --- 0.49233 0.57505 0.63982 0.66959 0.70575 Eigenvalues --- 0.81095 Eigenvectors required to have negative eigenvalues: R9 D15 D18 D1 R18 1 -0.67966 0.27738 0.25424 -0.25305 0.19204 D2 A29 R1 R20 A13 1 -0.18811 -0.15114 0.14654 -0.14179 0.14033 RFO step: Lambda0=5.003428090D-06 Lambda=-9.59394144D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237225 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59733 -0.00012 0.00000 -0.00022 -0.00022 2.59711 R2 2.04789 -0.00005 0.00000 0.00006 0.00006 2.04795 R3 2.04604 -0.00007 0.00000 -0.00002 -0.00002 2.04602 R4 2.75905 -0.00012 0.00000 0.00048 0.00048 2.75953 R5 2.75988 0.00002 0.00000 0.00019 0.00019 2.76007 R6 2.58679 -0.00031 0.00000 -0.00070 -0.00070 2.58610 R7 2.75791 0.00000 0.00000 0.00039 0.00039 2.75830 R8 2.04714 -0.00002 0.00000 -0.00005 -0.00005 2.04709 R9 3.96509 -0.00029 0.00000 0.00734 0.00733 3.97243 R10 2.04977 -0.00004 0.00000 -0.00026 -0.00026 2.04951 R11 2.05901 0.00000 0.00000 0.00004 0.00004 2.05904 R12 2.55889 0.00000 0.00000 -0.00013 -0.00013 2.55876 R13 2.55810 0.00000 0.00000 -0.00018 -0.00018 2.55792 R14 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R15 2.73732 0.00006 0.00000 0.00017 0.00017 2.73749 R16 2.05565 0.00000 0.00000 0.00003 0.00003 2.05567 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74444 -0.00009 0.00000 -0.00078 -0.00078 2.74366 R19 2.69451 -0.00006 0.00000 0.00002 0.00002 2.69453 R20 4.08176 -0.00008 0.00000 -0.00008 -0.00007 4.08169 A1 2.14285 0.00007 0.00000 0.00028 0.00028 2.14313 A2 2.11744 0.00006 0.00000 0.00037 0.00036 2.11780 A3 1.96297 -0.00004 0.00000 0.00004 0.00004 1.96300 A4 2.12163 -0.00020 0.00000 0.00040 0.00040 2.12203 A5 2.10263 0.00015 0.00000 -0.00036 -0.00036 2.10226 A6 2.05208 0.00003 0.00000 -0.00002 -0.00002 2.05205 A7 2.11194 -0.00044 0.00000 0.00046 0.00046 2.11240 A8 2.06118 0.00006 0.00000 -0.00028 -0.00028 2.06090 A9 2.10343 0.00037 0.00000 -0.00026 -0.00026 2.10317 A10 2.13346 0.00000 0.00000 -0.00042 -0.00042 2.13304 A11 1.70593 -0.00101 0.00000 -0.00154 -0.00154 1.70438 A12 2.16332 0.00013 0.00000 0.00079 0.00079 2.16411 A13 1.74489 0.00080 0.00000 0.00217 0.00217 1.74706 A14 1.97855 -0.00010 0.00000 0.00001 0.00001 1.97855 A15 2.04284 0.00002 0.00000 -0.00012 -0.00012 2.04273 A16 2.12218 -0.00005 0.00000 0.00013 0.00013 2.12232 A17 2.11816 0.00003 0.00000 -0.00002 -0.00002 2.11814 A18 2.12357 -0.00006 0.00000 0.00018 0.00018 2.12375 A19 2.04160 0.00003 0.00000 -0.00017 -0.00017 2.04143 A20 2.11797 0.00003 0.00000 -0.00001 -0.00001 2.11796 A21 2.09822 0.00001 0.00000 0.00004 0.00004 2.09826 A22 2.12728 0.00000 0.00000 0.00004 0.00004 2.12732 A23 2.05766 0.00000 0.00000 -0.00007 -0.00007 2.05759 A24 2.10866 0.00001 0.00000 -0.00004 -0.00004 2.10862 A25 2.12088 0.00000 0.00000 0.00007 0.00007 2.12095 A26 2.05363 0.00000 0.00000 -0.00003 -0.00003 2.05360 A27 2.27658 0.00005 0.00000 0.00048 0.00048 2.27706 A28 2.11774 -0.00060 0.00000 0.00060 0.00060 2.11834 A29 1.98547 -0.00042 0.00000 0.00161 0.00161 1.98708 D1 -0.47298 0.00003 0.00000 0.00118 0.00118 -0.47180 D2 2.79720 0.00020 0.00000 0.00104 0.00104 2.79824 D3 3.06125 -0.00022 0.00000 -0.00097 -0.00097 3.06028 D4 0.04824 -0.00005 0.00000 -0.00111 -0.00111 0.04713 D5 0.02317 0.00016 0.00000 -0.00102 -0.00102 0.02215 D6 -2.99552 0.00028 0.00000 -0.00023 -0.00023 -2.99575 D7 3.03975 0.00000 0.00000 -0.00091 -0.00091 3.03884 D8 0.02107 0.00012 0.00000 -0.00012 -0.00012 0.02094 D9 -0.12232 -0.00016 0.00000 0.00007 0.00007 -0.12225 D10 3.02066 -0.00021 0.00000 0.00016 0.00016 3.02083 D11 -3.14033 0.00001 0.00000 -0.00009 -0.00009 -3.14043 D12 0.00265 -0.00003 0.00000 0.00000 0.00000 0.00265 D13 -2.90692 0.00042 0.00000 0.00181 0.00181 -2.90510 D14 -1.03937 0.00069 0.00000 0.00326 0.00326 -1.03611 D15 0.37816 0.00014 0.00000 -0.00168 -0.00168 0.37648 D16 0.10881 0.00027 0.00000 0.00100 0.00100 0.10981 D17 1.97635 0.00054 0.00000 0.00245 0.00245 1.97880 D18 -2.88930 -0.00001 0.00000 -0.00249 -0.00249 -2.89179 D19 -0.03463 -0.00014 0.00000 0.00017 0.00017 -0.03446 D20 3.11772 -0.00009 0.00000 0.00018 0.00018 3.11790 D21 -3.05394 0.00004 0.00000 0.00091 0.00091 -3.05303 D22 0.09841 0.00009 0.00000 0.00091 0.00091 0.09932 D23 0.69834 0.00009 0.00000 -0.00109 -0.00109 0.69725 D24 2.87627 0.00001 0.00000 -0.00138 -0.00138 2.87489 D25 -0.01474 -0.00005 0.00000 0.00008 0.00008 -0.01466 D26 3.13226 0.00001 0.00000 0.00004 0.00004 3.13230 D27 3.12831 -0.00010 0.00000 0.00017 0.00017 3.12848 D28 -0.00788 -0.00004 0.00000 0.00014 0.00014 -0.00774 D29 0.02342 0.00006 0.00000 -0.00010 -0.00010 0.02333 D30 -3.12586 0.00005 0.00000 -0.00006 -0.00006 -3.12592 D31 -3.12939 0.00001 0.00000 -0.00011 -0.00011 -3.12950 D32 0.00450 0.00000 0.00000 -0.00007 -0.00007 0.00443 D33 0.00174 0.00004 0.00000 -0.00003 -0.00003 0.00172 D34 3.13813 -0.00002 0.00000 0.00001 0.00001 3.13814 D35 -3.13246 0.00005 0.00000 -0.00006 -0.00006 -3.13252 D36 0.00393 -0.00001 0.00000 -0.00003 -0.00003 0.00390 D37 -1.78156 -0.00002 0.00000 0.00016 0.00015 -1.78140 D38 -2.34454 0.00006 0.00000 0.00005 0.00005 -2.34449 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.008240 0.001800 NO RMS Displacement 0.002375 0.001200 NO Predicted change in Energy=-2.295091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633373 -0.697099 -1.551449 2 6 0 -0.514443 -0.358060 -0.875906 3 6 0 -0.736928 0.996500 -0.377826 4 6 0 0.183819 1.986393 -0.590285 5 1 0 -1.305110 -2.393307 -0.870629 6 1 0 1.214407 0.020720 -2.118552 7 6 0 -1.480116 -1.385543 -0.495118 8 6 0 -1.889738 1.230041 0.486466 9 1 0 0.151189 2.929326 -0.058035 10 6 0 -2.759751 0.239790 0.794200 11 6 0 -2.547281 -1.100833 0.288159 12 1 0 -2.025714 2.243000 0.866380 13 1 0 -3.627865 0.413468 1.426307 14 1 0 -3.271921 -1.866887 0.564568 15 16 0 2.059708 -0.353195 0.253493 16 8 0 1.808088 1.071049 0.380691 17 1 0 0.928220 1.963088 -1.378691 18 1 0 0.828079 -1.718348 -1.853771 19 8 0 1.790976 -1.424553 1.155225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374332 0.000000 3 C 2.474549 1.460280 0.000000 4 C 2.885665 2.462845 1.368503 0.000000 5 H 2.664274 2.183441 3.472244 4.634358 0.000000 6 H 1.083730 2.162537 2.791054 2.694732 3.705780 7 C 2.461022 1.460564 2.498043 3.761341 1.089598 8 C 3.772672 2.503909 1.459628 2.455830 3.913074 9 H 3.951423 3.452374 2.151007 1.083272 5.577772 10 C 4.230027 2.861484 2.457248 3.692157 3.438144 11 C 3.696447 2.457476 2.849512 4.214443 2.134541 12 H 4.643363 3.476350 2.182379 2.658902 5.003180 13 H 5.315876 3.948270 3.457215 4.590171 4.306865 14 H 4.593175 3.457631 3.938691 5.303168 2.491034 15 S 2.326051 2.811017 3.168818 3.115219 4.092396 16 O 2.870447 3.002588 2.656691 2.102117 4.822817 17 H 2.682046 2.778812 2.169963 1.084555 4.921795 18 H 1.082709 2.146851 3.463822 3.966934 2.443897 19 O 3.032378 3.252362 3.821262 4.155034 3.824699 6 7 8 9 10 6 H 0.000000 7 C 3.445805 0.000000 8 C 4.228983 2.823575 0.000000 9 H 3.719698 4.633605 2.710984 0.000000 10 C 4.932145 2.437522 1.353595 4.053823 0.000000 11 C 4.604393 1.354039 2.429951 4.862486 1.448617 12 H 4.934241 3.913780 1.090371 2.462619 2.134682 13 H 6.013973 3.397225 2.138031 4.776406 1.087816 14 H 5.557817 2.136631 3.392270 5.925283 2.180169 15 S 2.545770 3.762514 4.261342 3.809782 4.885814 16 O 2.775223 4.196924 3.702754 2.528040 4.661237 17 H 2.098116 4.218307 3.457897 1.811498 4.614362 18 H 1.801032 2.698974 4.642869 5.028292 4.870172 19 O 3.624757 3.664041 4.587131 4.808032 4.858960 11 12 13 14 15 11 C 0.000000 12 H 3.433305 0.000000 13 H 2.180860 2.495514 0.000000 14 H 1.090112 4.305263 2.463597 0.000000 15 S 4.667388 4.879194 5.857623 5.551063 0.000000 16 O 4.867737 4.038242 5.574523 5.871266 1.451882 17 H 4.923931 3.720809 5.570210 6.007175 3.051140 18 H 4.045026 5.588884 5.929501 4.762397 2.796625 19 O 4.435885 5.301085 5.728494 5.116392 1.425884 16 17 18 19 16 O 0.000000 17 H 2.159937 0.000000 18 H 3.705937 3.713313 0.000000 19 O 2.613087 4.317544 3.172939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678177 -0.621444 1.546174 2 6 0 0.489891 -0.335414 0.880899 3 6 0 0.762250 0.998446 0.352641 4 6 0 -0.130216 2.021420 0.525355 5 1 0 1.216476 -2.393584 0.939405 6 1 0 -1.245077 0.128250 2.085667 7 6 0 1.428657 -1.401641 0.541597 8 6 0 1.934897 1.174082 -0.498572 9 1 0 -0.059954 2.948975 -0.029788 10 6 0 2.778107 0.149880 -0.767327 11 6 0 2.516071 -1.170159 -0.231299 12 1 0 2.108302 2.172309 -0.901540 13 1 0 3.660803 0.280435 -1.389538 14 1 0 3.220532 -1.965052 -0.476706 15 16 0 -2.065258 -0.279913 -0.289549 16 8 0 -1.767278 1.132158 -0.448369 17 1 0 -0.886961 2.041292 1.302015 18 1 0 -0.909347 -1.628125 1.870847 19 8 0 -1.816411 -1.381772 -1.159679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574442 0.8108097 0.6890134 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 341.0686343221 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000919 0.000192 0.000691 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823697139E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013269 0.000011789 0.000022625 2 6 0.000008156 0.000002329 0.000005619 3 6 -0.000025384 -0.000003831 -0.000003420 4 6 0.000080460 -0.000020650 0.000044771 5 1 0.000001126 -0.000000211 0.000002019 6 1 0.000001161 -0.000006931 0.000007239 7 6 0.000002182 -0.000001055 -0.000001015 8 6 0.000005431 0.000001536 -0.000007865 9 1 -0.000028618 0.000012262 -0.000010995 10 6 -0.000001652 -0.000004890 0.000000103 11 6 -0.000001714 0.000003718 0.000000436 12 1 -0.000000066 -0.000000501 0.000000871 13 1 0.000000133 0.000000362 -0.000000605 14 1 0.000000250 -0.000000219 0.000000054 15 16 -0.000023985 -0.000031122 -0.000036055 16 8 -0.000021508 0.000028228 -0.000016025 17 1 -0.000011219 -0.000001676 -0.000007845 18 1 0.000003715 0.000007255 0.000006878 19 8 -0.000001736 0.000003607 -0.000006790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080460 RMS 0.000017053 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 0.000110440 RMS 0.000026645 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.08679 0.00546 0.00812 0.00862 0.01102 Eigenvalues --- 0.01388 0.01718 0.01863 0.02246 0.02279 Eigenvalues --- 0.02448 0.02692 0.02766 0.03042 0.03085 Eigenvalues --- 0.03575 0.06231 0.07678 0.07872 0.08505 Eigenvalues --- 0.09422 0.10299 0.10772 0.10942 0.11158 Eigenvalues --- 0.11240 0.13601 0.14825 0.14977 0.16481 Eigenvalues --- 0.18843 0.21733 0.24549 0.26263 0.26330 Eigenvalues --- 0.26816 0.27154 0.27493 0.27978 0.28065 Eigenvalues --- 0.29089 0.40417 0.41378 0.42942 0.45669 Eigenvalues --- 0.49252 0.57521 0.63982 0.66955 0.70575 Eigenvalues --- 0.81159 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.61237 0.30186 -0.25818 -0.25006 0.23520 R18 A13 A29 D4 R1 1 -0.19489 -0.17863 0.15900 -0.15890 -0.15259 RFO step: Lambda0=1.944699866D-07 Lambda=-2.19096290D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065463 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59711 -0.00001 0.00000 -0.00012 -0.00012 2.59699 R2 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R3 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R4 2.75953 -0.00003 0.00000 0.00013 0.00013 2.75966 R5 2.76007 0.00000 0.00000 0.00005 0.00005 2.76012 R6 2.58610 -0.00001 0.00000 -0.00015 -0.00015 2.58594 R7 2.75830 -0.00001 0.00000 0.00007 0.00007 2.75836 R8 2.04709 0.00001 0.00000 0.00000 0.00000 2.04709 R9 3.97243 -0.00005 0.00000 0.00189 0.00189 3.97432 R10 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.55876 0.00000 0.00000 -0.00004 -0.00004 2.55873 R13 2.55792 0.00000 0.00000 -0.00004 -0.00004 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73749 0.00000 0.00000 0.00005 0.00005 2.73754 R16 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74366 0.00003 0.00000 -0.00014 -0.00014 2.74352 R19 2.69453 -0.00001 0.00000 -0.00002 -0.00002 2.69451 R20 4.08169 -0.00001 0.00000 -0.00010 -0.00010 4.08159 A1 2.14313 0.00000 0.00000 0.00007 0.00007 2.14320 A2 2.11780 0.00000 0.00000 0.00007 0.00007 2.11787 A3 1.96300 0.00000 0.00000 -0.00002 -0.00002 1.96299 A4 2.12203 -0.00003 0.00000 0.00007 0.00007 2.12210 A5 2.10226 0.00002 0.00000 -0.00003 -0.00003 2.10224 A6 2.05205 0.00001 0.00000 -0.00001 -0.00001 2.05204 A7 2.11240 -0.00005 0.00000 0.00004 0.00004 2.11244 A8 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06086 A9 2.10317 0.00004 0.00000 0.00001 0.00001 2.10318 A10 2.13304 -0.00001 0.00000 -0.00008 -0.00008 2.13295 A11 1.70438 -0.00011 0.00000 -0.00015 -0.00015 1.70423 A12 2.16411 0.00001 0.00000 0.00005 0.00005 2.16416 A13 1.74706 0.00011 0.00000 0.00120 0.00120 1.74826 A14 1.97855 -0.00001 0.00000 0.00001 0.00001 1.97856 A15 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A16 2.12232 -0.00001 0.00000 0.00002 0.00002 2.12233 A17 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A18 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A19 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04140 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A22 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A23 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05756 A24 2.10862 0.00000 0.00000 0.00001 0.00001 2.10862 A25 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 -0.00002 -0.00002 2.05359 A27 2.27706 0.00000 0.00000 0.00011 0.00011 2.27717 A28 2.11834 -0.00008 0.00000 -0.00020 -0.00020 2.11815 A29 1.98708 -0.00006 0.00000 -0.00013 -0.00013 1.98695 D1 -0.47180 0.00000 0.00000 0.00067 0.00067 -0.47113 D2 2.79824 0.00001 0.00000 0.00045 0.00045 2.79869 D3 3.06028 -0.00001 0.00000 0.00028 0.00028 3.06056 D4 0.04713 0.00000 0.00000 0.00006 0.00006 0.04719 D5 0.02215 0.00002 0.00000 -0.00058 -0.00058 0.02156 D6 -2.99575 0.00003 0.00000 -0.00078 -0.00078 -2.99653 D7 3.03884 0.00000 0.00000 -0.00037 -0.00037 3.03847 D8 0.02094 0.00001 0.00000 -0.00056 -0.00056 0.02038 D9 -0.12225 -0.00002 0.00000 0.00072 0.00072 -0.12153 D10 3.02083 -0.00002 0.00000 0.00067 0.00067 3.02150 D11 -3.14043 0.00000 0.00000 0.00050 0.00050 -3.13993 D12 0.00265 0.00000 0.00000 0.00046 0.00046 0.00310 D13 -2.90510 0.00003 0.00000 -0.00088 -0.00088 -2.90598 D14 -1.03611 0.00008 0.00000 0.00047 0.00047 -1.03565 D15 0.37648 0.00003 0.00000 -0.00071 -0.00071 0.37578 D16 0.10981 0.00001 0.00000 -0.00068 -0.00068 0.10913 D17 1.97880 0.00007 0.00000 0.00066 0.00066 1.97946 D18 -2.89179 0.00001 0.00000 -0.00051 -0.00051 -2.89230 D19 -0.03446 -0.00001 0.00000 0.00032 0.00032 -0.03413 D20 3.11790 -0.00001 0.00000 0.00027 0.00027 3.11817 D21 -3.05303 0.00000 0.00000 0.00013 0.00013 -3.05290 D22 0.09932 0.00001 0.00000 0.00008 0.00008 0.09940 D23 0.69725 0.00001 0.00000 0.00006 0.00006 0.69731 D24 2.87489 0.00000 0.00000 0.00027 0.00027 2.87516 D25 -0.01466 -0.00001 0.00000 -0.00008 -0.00008 -0.01474 D26 3.13230 0.00000 0.00000 -0.00004 -0.00004 3.13226 D27 3.12848 -0.00001 0.00000 -0.00013 -0.00013 3.12835 D28 -0.00774 0.00000 0.00000 -0.00008 -0.00008 -0.00782 D29 0.02333 0.00001 0.00000 0.00005 0.00005 0.02338 D30 -3.12592 0.00000 0.00000 0.00002 0.00002 -3.12590 D31 -3.12950 0.00000 0.00000 0.00011 0.00011 -3.12939 D32 0.00443 0.00000 0.00000 0.00008 0.00008 0.00451 D33 0.00172 0.00000 0.00000 -0.00018 -0.00018 0.00153 D34 3.13814 0.00000 0.00000 -0.00022 -0.00022 3.13792 D35 -3.13252 0.00001 0.00000 -0.00015 -0.00015 -3.13267 D36 0.00390 0.00000 0.00000 -0.00020 -0.00020 0.00371 D37 -1.78140 0.00000 0.00000 -0.00012 -0.00012 -1.78152 D38 -2.34449 0.00001 0.00000 0.00003 0.00003 -2.34446 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002095 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.231264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633234 -0.696886 -1.551591 2 6 0 -0.514326 -0.357943 -0.875693 3 6 0 -0.736954 0.996704 -0.377713 4 6 0 0.183703 1.986598 -0.590039 5 1 0 -1.304426 -2.393426 -0.869624 6 1 0 1.214296 0.020999 -2.118572 7 6 0 -1.479795 -1.385543 -0.494594 8 6 0 -1.890097 1.230266 0.486189 9 1 0 0.150368 2.929835 -0.058367 10 6 0 -2.760016 0.239966 0.793941 11 6 0 -2.547139 -1.100809 0.288397 12 1 0 -2.026332 2.243298 0.865817 13 1 0 -3.628362 0.413670 1.425723 14 1 0 -3.271629 -1.866937 0.564999 15 16 0 2.059942 -0.353872 0.253071 16 8 0 1.808715 1.070303 0.380962 17 1 0 0.928659 1.963075 -1.377890 18 1 0 0.827948 -1.718086 -1.854057 19 8 0 1.791202 -1.425662 1.154266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374268 0.000000 3 C 2.474601 1.460348 0.000000 4 C 2.885783 2.462867 1.368423 0.000000 5 H 2.664180 2.183458 3.472317 4.634361 0.000000 6 H 1.083724 2.162516 2.791051 2.694831 3.705844 7 C 2.460972 1.460593 2.498115 3.761339 1.089601 8 C 3.772752 2.503973 1.459664 2.455800 3.913104 9 H 3.951706 3.452437 2.150887 1.083274 5.577784 10 C 4.230054 2.861520 2.457276 3.692100 3.438160 11 C 3.696414 2.457496 2.849567 4.214407 2.134527 12 H 4.643472 3.476417 2.182397 2.658885 5.003210 13 H 5.315914 3.948307 3.457247 4.590124 4.306865 14 H 4.593139 3.457655 3.938746 5.303127 2.491028 15 S 2.325932 2.810868 3.169317 3.115911 4.091356 16 O 2.870448 3.002597 2.657336 2.103117 4.822140 17 H 2.681946 2.778764 2.169906 1.084538 4.921799 18 H 1.082705 2.146831 3.463899 3.967049 2.443811 19 O 3.032106 3.252109 3.821830 4.155739 3.823037 6 7 8 9 10 6 H 0.000000 7 C 3.445837 0.000000 8 C 4.228991 2.823604 0.000000 9 H 3.719908 4.633596 2.710825 0.000000 10 C 4.932123 2.437532 1.353575 4.053660 0.000000 11 C 4.604383 1.354020 2.429966 4.862394 1.448643 12 H 4.934254 3.913810 1.090372 2.462412 2.134666 13 H 6.013947 3.397223 2.138017 4.776234 1.087818 14 H 5.557821 2.136619 3.392271 5.925172 2.180183 15 S 2.545650 3.762059 4.262235 3.811325 4.886428 16 O 2.775255 4.196675 3.703765 2.530017 4.661900 17 H 2.098060 4.218306 3.457917 1.811492 4.614356 18 H 1.801013 2.698964 4.642984 5.028597 4.870251 19 O 3.624516 3.663301 4.588272 4.809695 4.859808 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180872 2.495502 0.000000 14 H 1.090113 4.305262 2.463590 0.000000 15 S 4.667372 4.880408 5.858416 5.550884 0.000000 16 O 4.867829 4.039628 5.575348 5.871213 1.451808 17 H 4.923928 3.720849 5.570220 6.007181 3.050914 18 H 4.045040 5.589024 5.929591 4.762407 2.796226 19 O 4.435816 5.302644 5.729617 5.116074 1.425871 16 17 18 19 16 O 0.000000 17 H 2.159884 0.000000 18 H 3.705716 3.713195 0.000000 19 O 2.613072 4.317329 3.172283 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678353 -0.620494 1.546257 2 6 0 0.489648 -0.335152 0.880699 3 6 0 0.762750 0.998589 0.352336 4 6 0 -0.129226 2.021951 0.524645 5 1 0 1.214827 -2.393846 0.938847 6 1 0 -1.245029 0.129589 2.085434 7 6 0 1.427813 -1.401939 0.541371 8 6 0 1.935886 1.173619 -0.498389 9 1 0 -0.057822 2.949676 -0.030071 10 6 0 2.778612 0.148981 -0.766893 11 6 0 2.515579 -1.171009 -0.231162 12 1 0 2.109996 2.171777 -0.901225 13 1 0 3.661656 0.279095 -1.388706 14 1 0 3.219592 -1.966305 -0.476548 15 16 0 -2.065506 -0.279590 -0.289376 16 8 0 -1.767320 1.132258 -0.449109 17 1 0 -0.886599 2.042053 1.300663 18 1 0 -0.909976 -1.626971 1.871224 19 8 0 -1.817029 -1.382121 -1.158740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574985 0.8107568 0.6888711 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 341.0619762522 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 0.000011 0.000149 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825116082E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001382 0.000002325 -0.000007357 2 6 -0.000004422 -0.000000189 0.000004356 3 6 -0.000006608 -0.000006804 -0.000002241 4 6 0.000001311 0.000007963 -0.000006820 5 1 -0.000000480 0.000000231 -0.000001159 6 1 -0.000000649 0.000000762 -0.000000317 7 6 0.000001356 -0.000000104 0.000000098 8 6 0.000001477 0.000000244 -0.000000763 9 1 -0.000000290 0.000000507 0.000003162 10 6 -0.000000612 -0.000001409 -0.000000176 11 6 -0.000000355 0.000000829 0.000001243 12 1 0.000000019 0.000000064 -0.000000336 13 1 0.000000180 -0.000000192 0.000000229 14 1 -0.000000102 0.000000159 -0.000000119 15 16 0.000003691 -0.000004549 0.000004821 16 8 0.000004207 0.000001989 0.000002227 17 1 0.000001183 -0.000000946 0.000000358 18 1 -0.000000024 -0.000000755 0.000001400 19 8 0.000001501 -0.000000124 0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007963 RMS 0.000002723 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 0.000018326 RMS 0.000004094 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09589 0.00576 0.00819 0.00850 0.01096 Eigenvalues --- 0.01412 0.01721 0.01844 0.02240 0.02280 Eigenvalues --- 0.02431 0.02694 0.02820 0.03042 0.03084 Eigenvalues --- 0.03541 0.06203 0.07679 0.07892 0.08504 Eigenvalues --- 0.09425 0.10299 0.10772 0.10942 0.11158 Eigenvalues --- 0.11240 0.13602 0.14825 0.14981 0.16482 Eigenvalues --- 0.18842 0.22027 0.24631 0.26263 0.26332 Eigenvalues --- 0.26818 0.27151 0.27496 0.27986 0.28065 Eigenvalues --- 0.29094 0.40418 0.41408 0.42982 0.45664 Eigenvalues --- 0.49306 0.57714 0.63982 0.66935 0.70585 Eigenvalues --- 0.81505 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.62349 0.29061 -0.26209 -0.25479 0.22608 R18 A13 A29 D4 R1 1 -0.19398 -0.17888 0.16036 -0.15528 -0.15060 RFO step: Lambda0=2.761420169D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R4 2.75966 0.00000 0.00000 -0.00002 -0.00002 2.75963 R5 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R6 2.58594 0.00001 0.00000 0.00004 0.00004 2.58598 R7 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R8 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R9 3.97432 0.00001 0.00000 -0.00017 -0.00017 3.97415 R10 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R13 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74352 0.00000 0.00000 0.00003 0.00003 2.74355 R19 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R20 4.08159 0.00000 0.00000 -0.00005 -0.00005 4.08154 A1 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A2 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A3 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 A4 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A6 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A7 2.11244 0.00000 0.00000 -0.00001 -0.00001 2.11244 A8 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A9 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.13295 0.00000 0.00000 -0.00003 -0.00003 2.13293 A11 1.70423 0.00002 0.00000 0.00004 0.00004 1.70427 A12 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16415 A13 1.74826 -0.00001 0.00000 -0.00007 -0.00007 1.74820 A14 1.97856 0.00000 0.00000 0.00003 0.00003 1.97860 A15 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A16 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A17 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A28 2.11815 0.00001 0.00000 0.00002 0.00002 2.11817 A29 1.98695 0.00001 0.00000 0.00002 0.00002 1.98697 D1 -0.47113 0.00000 0.00000 -0.00007 -0.00007 -0.47120 D2 2.79869 0.00000 0.00000 -0.00006 -0.00006 2.79863 D3 3.06056 0.00000 0.00000 -0.00004 -0.00004 3.06052 D4 0.04719 0.00000 0.00000 -0.00003 -0.00003 0.04716 D5 0.02156 0.00000 0.00000 -0.00003 -0.00003 0.02154 D6 -2.99653 0.00000 0.00000 0.00003 0.00003 -2.99650 D7 3.03847 0.00000 0.00000 -0.00003 -0.00003 3.03844 D8 0.02038 0.00000 0.00000 0.00002 0.00002 0.02041 D9 -0.12153 0.00000 0.00000 -0.00007 -0.00007 -0.12160 D10 3.02150 0.00000 0.00000 -0.00005 -0.00005 3.02146 D11 -3.13993 0.00000 0.00000 -0.00006 -0.00006 -3.13999 D12 0.00310 0.00000 0.00000 -0.00004 -0.00004 0.00307 D13 -2.90598 0.00000 0.00000 0.00009 0.00009 -2.90589 D14 -1.03565 -0.00001 0.00000 0.00003 0.00003 -1.03562 D15 0.37578 0.00000 0.00000 0.00012 0.00012 0.37589 D16 0.10913 0.00000 0.00000 0.00003 0.00003 0.10916 D17 1.97946 -0.00001 0.00000 -0.00003 -0.00003 1.97943 D18 -2.89230 0.00000 0.00000 0.00006 0.00006 -2.89224 D19 -0.03413 0.00000 0.00000 0.00001 0.00001 -0.03412 D20 3.11817 0.00000 0.00000 0.00001 0.00001 3.11818 D21 -3.05290 0.00000 0.00000 0.00006 0.00006 -3.05284 D22 0.09940 0.00000 0.00000 0.00006 0.00006 0.09946 D23 0.69731 0.00000 0.00000 -0.00003 -0.00003 0.69728 D24 2.87516 0.00000 0.00000 -0.00006 -0.00006 2.87510 D25 -0.01474 0.00000 0.00000 0.00002 0.00002 -0.01472 D26 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D27 3.12835 0.00000 0.00000 0.00004 0.00004 3.12840 D28 -0.00782 0.00000 0.00000 0.00003 0.00003 -0.00780 D29 0.02338 0.00000 0.00000 -0.00002 -0.00002 0.02336 D30 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D31 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D32 0.00451 0.00000 0.00000 -0.00002 -0.00002 0.00449 D33 0.00153 0.00000 0.00000 0.00001 0.00001 0.00154 D34 3.13792 0.00000 0.00000 0.00003 0.00003 3.13794 D35 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D36 0.00371 0.00000 0.00000 0.00002 0.00002 0.00373 D37 -1.78152 0.00000 0.00000 -0.00003 -0.00003 -1.78156 D38 -2.34446 0.00000 0.00000 -0.00006 -0.00006 -2.34452 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.694618D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,16) 2.1031 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7964 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.3453 -DE/DX = 0.0 ! ! A3 A(6,1,18) 112.4708 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5872 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4492 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5732 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0341 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0788 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5034 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2093 -DE/DX = 0.0 ! ! A11 A(3,4,16) 97.6451 -DE/DX = 0.0 ! ! A12 A(3,4,17) 123.9974 -DE/DX = 0.0 ! ! A13 A(9,4,16) 100.1682 -DE/DX = 0.0 ! ! A14 A(9,4,17) 113.3633 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0386 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6007 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3607 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6831 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9638 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3501 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2222 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8866 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8898 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8152 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5222 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6619 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.472 -DE/DX = 0.0 ! ! A28 A(4,16,15) 121.3608 -DE/DX = 0.0 ! ! A29 A(15,16,17) 113.844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.9936 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.353 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 175.3572 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 2.7038 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2355 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6885 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0916 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1677 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9633 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1193 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9047 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1779 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.5004 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -59.3381 -DE/DX = 0.0 ! ! D15 D(2,3,4,17) 21.5303 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2526 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) 113.4149 -DE/DX = 0.0 ! ! D18 D(8,3,4,17) -165.7167 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9555 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6582 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9185 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6952 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) 39.9532 -DE/DX = 0.0 ! ! D24 D(9,4,16,15) 164.7348 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8447 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4655 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2415 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4483 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3396 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1009 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.3009 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2586 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0879 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7893 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.489 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2125 -DE/DX = 0.0 ! ! D37 D(19,15,16,4) -102.0737 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) -134.3279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633234 -0.696886 -1.551591 2 6 0 -0.514326 -0.357943 -0.875693 3 6 0 -0.736954 0.996704 -0.377713 4 6 0 0.183703 1.986598 -0.590039 5 1 0 -1.304426 -2.393426 -0.869624 6 1 0 1.214296 0.020999 -2.118572 7 6 0 -1.479795 -1.385543 -0.494594 8 6 0 -1.890097 1.230266 0.486189 9 1 0 0.150368 2.929835 -0.058367 10 6 0 -2.760016 0.239966 0.793941 11 6 0 -2.547139 -1.100809 0.288397 12 1 0 -2.026332 2.243298 0.865817 13 1 0 -3.628362 0.413670 1.425723 14 1 0 -3.271629 -1.866937 0.564999 15 16 0 2.059942 -0.353872 0.253071 16 8 0 1.808715 1.070303 0.380962 17 1 0 0.928659 1.963075 -1.377890 18 1 0 0.827948 -1.718086 -1.854057 19 8 0 1.791202 -1.425662 1.154266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374268 0.000000 3 C 2.474601 1.460348 0.000000 4 C 2.885783 2.462867 1.368423 0.000000 5 H 2.664180 2.183458 3.472317 4.634361 0.000000 6 H 1.083724 2.162516 2.791051 2.694831 3.705844 7 C 2.460972 1.460593 2.498115 3.761339 1.089601 8 C 3.772752 2.503973 1.459664 2.455800 3.913104 9 H 3.951706 3.452437 2.150887 1.083274 5.577784 10 C 4.230054 2.861520 2.457276 3.692100 3.438160 11 C 3.696414 2.457496 2.849567 4.214407 2.134527 12 H 4.643472 3.476417 2.182397 2.658885 5.003210 13 H 5.315914 3.948307 3.457247 4.590124 4.306865 14 H 4.593139 3.457655 3.938746 5.303127 2.491028 15 S 2.325932 2.810868 3.169317 3.115911 4.091356 16 O 2.870448 3.002597 2.657336 2.103117 4.822140 17 H 2.681946 2.778764 2.169906 1.084538 4.921799 18 H 1.082705 2.146831 3.463899 3.967049 2.443811 19 O 3.032106 3.252109 3.821830 4.155739 3.823037 6 7 8 9 10 6 H 0.000000 7 C 3.445837 0.000000 8 C 4.228991 2.823604 0.000000 9 H 3.719908 4.633596 2.710825 0.000000 10 C 4.932123 2.437532 1.353575 4.053660 0.000000 11 C 4.604383 1.354020 2.429966 4.862394 1.448643 12 H 4.934254 3.913810 1.090372 2.462412 2.134666 13 H 6.013947 3.397223 2.138017 4.776234 1.087818 14 H 5.557821 2.136619 3.392271 5.925172 2.180183 15 S 2.545650 3.762059 4.262235 3.811325 4.886428 16 O 2.775255 4.196675 3.703765 2.530017 4.661900 17 H 2.098060 4.218306 3.457917 1.811492 4.614356 18 H 1.801013 2.698964 4.642984 5.028597 4.870251 19 O 3.624516 3.663301 4.588272 4.809695 4.859808 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180872 2.495502 0.000000 14 H 1.090113 4.305262 2.463590 0.000000 15 S 4.667372 4.880408 5.858416 5.550884 0.000000 16 O 4.867829 4.039628 5.575348 5.871213 1.451808 17 H 4.923928 3.720849 5.570220 6.007181 3.050914 18 H 4.045040 5.589024 5.929591 4.762407 2.796226 19 O 4.435816 5.302644 5.729617 5.116074 1.425871 16 17 18 19 16 O 0.000000 17 H 2.159884 0.000000 18 H 3.705716 3.713195 0.000000 19 O 2.613072 4.317329 3.172283 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678353 -0.620494 1.546257 2 6 0 0.489648 -0.335152 0.880699 3 6 0 0.762750 0.998589 0.352336 4 6 0 -0.129226 2.021951 0.524645 5 1 0 1.214827 -2.393846 0.938847 6 1 0 -1.245029 0.129589 2.085434 7 6 0 1.427813 -1.401939 0.541371 8 6 0 1.935886 1.173619 -0.498389 9 1 0 -0.057822 2.949676 -0.030071 10 6 0 2.778612 0.148981 -0.766893 11 6 0 2.515579 -1.171009 -0.231162 12 1 0 2.109996 2.171777 -0.901225 13 1 0 3.661656 0.279095 -1.388706 14 1 0 3.219592 -1.966305 -0.476548 15 16 0 -2.065506 -0.279590 -0.289376 16 8 0 -1.767320 1.132258 -0.449109 17 1 0 -0.886599 2.042053 1.300663 18 1 0 -0.909976 -1.626971 1.871224 19 8 0 -1.817029 -1.382121 -1.158740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574985 0.8107568 0.6888711 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.09885 0.18263 -0.02670 -0.30871 -0.30686 2 1PX -0.00115 0.08344 -0.03499 -0.07196 -0.09603 3 1PY 0.01570 0.03645 0.01516 -0.05434 0.02753 4 1PZ -0.04585 -0.04854 0.01271 0.04141 0.04128 5 2 C 1S 0.09724 0.38045 -0.12681 -0.27199 -0.30995 6 1PX -0.03425 0.03685 -0.04713 0.15043 0.04023 7 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 8 1PZ -0.00917 -0.04392 0.02569 -0.06013 -0.06059 9 3 C 1S 0.06816 0.38381 -0.10973 -0.27889 0.29211 10 1PX -0.02353 0.01062 -0.04869 0.16612 0.03749 11 1PY -0.01771 -0.05939 0.03623 -0.04587 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08854 13 4 C 1S 0.04406 0.20568 -0.00366 -0.33845 0.31400 14 1PX -0.00053 0.05322 -0.03962 -0.04409 0.08910 15 1PY -0.02947 -0.08543 0.00447 0.08567 -0.03171 16 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 17 5 H 1S 0.01327 0.09188 -0.05033 0.03753 -0.16769 18 6 H 1S 0.04546 0.07305 0.00801 -0.13947 -0.09544 19 7 C 1S 0.03679 0.30298 -0.16232 0.15001 -0.36708 20 1PX -0.01453 0.00725 -0.01903 0.15423 0.04001 21 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 22 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 23 8 C 1S 0.02353 0.30723 -0.15147 0.14490 0.38239 24 1PX -0.01036 -0.03228 -0.00478 0.13181 -0.03106 25 1PY -0.00767 -0.09033 0.05328 -0.10976 0.01349 26 1PZ 0.00674 0.04647 -0.01384 -0.05437 0.01746 27 9 H 1S 0.01078 0.06884 -0.00175 -0.11758 0.14625 28 10 C 1S 0.01504 0.27693 -0.16401 0.36627 0.17672 29 1PX -0.00851 -0.09260 0.04630 -0.03902 -0.04928 30 1PY -0.00031 -0.00294 0.00635 -0.04769 0.13498 31 1PZ 0.00494 0.06167 -0.03270 0.03947 -0.00471 32 11 C 1S 0.01744 0.28018 -0.16935 0.37493 -0.15799 33 1PX -0.00948 -0.07614 0.03872 -0.01536 0.08770 34 1PY 0.00541 0.07247 -0.03901 0.06649 0.07888 35 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07868 36 12 H 1S 0.00664 0.09597 -0.04540 0.03482 0.17744 37 13 H 1S 0.00299 0.07872 -0.04974 0.13847 0.07086 38 14 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 39 15 S 1S 0.62512 -0.05901 0.05840 0.03921 -0.00586 40 1PX 0.12198 0.02338 0.01397 -0.03445 -0.01738 41 1PY 0.01081 0.16727 0.42122 0.08140 -0.00054 42 1PZ -0.18346 0.09979 0.09832 -0.05424 -0.04740 43 1D 0 -0.02559 -0.00852 -0.03371 -0.01124 -0.00119 44 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 45 1D-1 0.04961 -0.02977 -0.05370 -0.00610 0.00755 46 1D+2 -0.08190 0.00795 -0.02462 -0.01970 -0.00526 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39514 0.16921 0.59364 0.15445 0.03064 49 1PX -0.02486 0.01490 -0.04289 -0.05873 0.02198 50 1PY -0.23578 -0.03173 -0.17857 -0.06508 0.01466 51 1PZ 0.00748 0.03343 0.04028 -0.03085 0.00264 52 17 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09583 53 18 H 1S 0.03501 0.05693 -0.01692 -0.10553 -0.14018 54 19 O 1S 0.47505 -0.28194 -0.47894 -0.02374 0.05897 55 1PX -0.02956 0.02665 0.03269 -0.00838 -0.00905 56 1PY 0.22482 -0.07529 -0.09056 0.00982 0.01409 57 1PZ 0.14904 -0.05982 -0.10117 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S -0.33201 0.31788 -0.16511 -0.09025 0.23975 2 1PX -0.02960 -0.09551 0.07815 0.16669 -0.10617 3 1PY 0.00327 0.02339 0.14302 -0.01678 0.00501 4 1PZ 0.01045 0.05888 -0.08027 -0.02335 0.13811 5 2 C 1S -0.13616 -0.18341 0.20364 0.16173 -0.13087 6 1PX 0.14827 -0.22227 0.01404 0.04674 -0.09431 7 1PY 0.01979 -0.00030 0.30595 -0.10003 0.13131 8 1PZ -0.08519 0.12751 -0.08086 0.02868 0.05403 9 3 C 1S 0.10890 -0.19989 0.21728 -0.14608 0.16045 10 1PX -0.13704 -0.17437 -0.10164 -0.08222 0.11980 11 1PY 0.14116 0.14450 -0.25721 -0.06323 0.03445 12 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08916 13 4 C 1S 0.36727 0.27448 -0.15001 0.12082 -0.20911 14 1PX 0.01728 -0.09132 0.02566 -0.14433 0.10422 15 1PY -0.00273 0.05761 -0.17512 0.07434 -0.11821 16 1PZ -0.00293 0.05002 0.04926 0.02349 -0.07158 17 5 H 1S 0.11609 -0.07447 -0.25268 0.02463 -0.06669 18 6 H 1S -0.13517 0.20957 -0.07441 -0.10494 0.18002 19 7 C 1S 0.28026 -0.19861 -0.29883 0.04903 -0.12705 20 1PX 0.16265 0.12121 0.01987 -0.15538 0.18487 21 1PY -0.05311 -0.07510 0.18805 0.06582 -0.06200 22 1PZ -0.08802 -0.06446 -0.06073 0.09165 -0.09872 23 8 C 1S -0.30083 -0.17144 -0.28633 -0.07348 0.10648 24 1PX -0.13937 0.14439 -0.05281 0.15108 -0.18571 25 1PY 0.06897 -0.04313 -0.17303 -0.07631 0.08888 26 1PZ 0.07017 -0.08814 0.08589 -0.08116 0.10133 27 9 H 1S 0.16775 0.13581 -0.17390 0.08567 -0.13452 28 10 C 1S -0.26367 0.30219 0.10914 0.16770 -0.18832 29 1PX 0.03377 0.11956 0.06544 0.05364 -0.07109 30 1PY -0.20567 -0.15401 -0.22695 0.06320 -0.09169 31 1PZ 0.03406 -0.03766 0.02126 -0.05288 0.07414 32 11 C 1S 0.30188 0.27571 0.10342 -0.14675 0.19182 33 1PX -0.08466 0.16802 0.14115 -0.00150 0.04885 34 1PY -0.14293 0.05060 0.14544 0.10889 -0.12682 35 1PZ 0.09581 -0.12549 -0.13064 -0.02700 0.00519 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04250 0.05752 37 13 H 1S -0.12727 0.19352 0.05822 0.12450 -0.15391 38 14 H 1S 0.15052 0.18171 0.05570 -0.11080 0.16353 39 15 S 1S -0.04022 0.03297 -0.00698 -0.41633 -0.31015 40 1PX -0.01674 0.03053 0.00520 0.01563 0.02093 41 1PY 0.00276 -0.03432 0.01492 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00821 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05731 -0.05197 -0.03148 0.41803 0.29728 49 1PX 0.03520 0.04907 -0.00429 0.07433 0.01833 50 1PY 0.03714 0.03394 -0.03242 0.25306 0.15720 51 1PZ 0.00895 0.05784 -0.01114 -0.02188 -0.04156 52 17 H 1S 0.15463 0.19283 -0.06936 0.12479 -0.16429 53 18 H 1S -0.14841 0.15591 -0.17932 -0.06040 0.15027 54 19 O 1S 0.06567 -0.01846 -0.00125 0.40031 0.31367 55 1PX -0.00669 0.00848 0.00029 0.03161 0.03585 56 1PY 0.00565 -0.00714 0.00758 -0.14192 -0.15214 57 1PZ -0.01140 0.02218 -0.01049 -0.13649 -0.11187 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 1 1 C 1S -0.06815 -0.05980 -0.02746 -0.04064 -0.01657 2 1PX 0.25319 -0.06635 0.26017 -0.09830 -0.07589 3 1PY -0.02641 0.32442 0.11956 -0.11921 -0.06329 4 1PZ -0.14571 -0.02017 -0.21399 -0.22735 0.09505 5 2 C 1S 0.10236 -0.02696 0.20187 -0.05862 0.02354 6 1PX -0.15141 -0.08171 -0.16005 -0.10873 0.12602 7 1PY -0.05269 0.27298 -0.03030 -0.07574 0.08703 8 1PZ 0.09880 -0.01194 0.05995 -0.20844 -0.02680 9 3 C 1S 0.09190 -0.02706 -0.21228 0.01081 0.06876 10 1PX -0.11642 -0.17192 0.10946 -0.11263 0.09372 11 1PY 0.15451 -0.16601 -0.14000 -0.01965 -0.13598 12 1PZ 0.02312 0.17008 -0.05928 -0.21460 0.02850 13 4 C 1S -0.06475 -0.05332 0.01709 -0.04889 -0.03254 14 1PX 0.22167 -0.17265 -0.20515 -0.07226 -0.13492 15 1PY -0.15026 -0.20803 0.29072 -0.13072 -0.00039 16 1PZ -0.09526 0.21575 -0.00982 -0.19768 0.06730 17 5 H 1S 0.17604 0.10698 -0.24344 0.02847 0.06247 18 6 H 1S -0.18855 0.14151 -0.11888 -0.11851 0.02528 19 7 C 1S 0.00619 0.07845 -0.18115 0.00657 -0.00804 20 1PX -0.11177 0.19914 0.05143 -0.07881 -0.04879 21 1PY -0.22485 -0.20049 0.18750 -0.05283 -0.05401 22 1PZ 0.12767 -0.07265 -0.10220 -0.08093 0.08921 23 8 C 1S 0.00558 0.08366 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1D 0 -0.00267 -0.00281 0.00171 -0.01162 0.01556 44 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 45 1D-1 -0.01245 0.01548 0.00856 0.01635 0.06067 46 1D+2 -0.00075 0.00395 0.00908 0.03259 -0.01039 47 1D-2 0.00188 0.00698 -0.00373 0.00077 -0.02735 48 16 O 1S -0.01548 -0.02770 0.00327 0.09495 0.27031 49 1PX -0.02267 0.07673 0.04002 0.45797 -0.05674 50 1PY -0.06262 -0.00535 0.04537 0.12517 0.48181 51 1PZ -0.09596 0.13691 0.01594 0.15940 -0.00977 52 17 H 1S -0.19354 0.16450 0.10400 -0.08795 0.09191 53 18 H 1S -0.07796 -0.21224 -0.17339 0.02488 0.06889 54 19 O 1S -0.00682 0.05617 -0.05055 -0.08527 -0.25814 55 1PX 0.00313 0.04406 0.01649 0.29479 -0.30339 56 1PY 0.02291 -0.05164 0.05079 -0.00584 0.20712 57 1PZ -0.04021 0.00129 0.03776 0.26845 0.35893 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.06367 0.02051 -0.01737 0.02975 -0.02587 2 1PX -0.20502 -0.13062 0.18680 0.00434 0.06033 3 1PY 0.00265 0.02100 -0.13417 0.43059 0.38973 4 1PZ 0.02520 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-0.01238 0.00823 44 1D+1 0.01744 -0.00051 0.03383 0.02078 -0.01473 45 1D-1 0.01011 0.00270 0.02946 0.00885 0.02580 46 1D+2 -0.04062 0.00253 -0.05453 -0.01550 0.00855 47 1D-2 0.00598 -0.00169 -0.00105 -0.00291 -0.00701 48 16 O 1S -0.08594 0.05093 0.05636 0.05413 0.03580 49 1PX -0.12506 0.02939 -0.23428 -0.11536 0.12702 50 1PY -0.12770 0.06867 0.09119 0.10290 0.05869 51 1PZ 0.40021 -0.05098 0.28499 0.05742 0.02350 52 17 H 1S 0.12413 -0.11246 -0.01227 -0.27503 0.09307 53 18 H 1S 0.00469 0.02796 0.00572 -0.28431 -0.27234 54 19 O 1S 0.20930 -0.04088 0.06798 0.02761 -0.06067 55 1PX 0.03615 -0.02996 -0.24972 -0.14092 0.10617 56 1PY -0.37227 0.03610 -0.27047 -0.14026 0.12739 57 1PZ 0.02252 0.05638 0.17388 0.10486 0.08060 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.01310 -0.05461 -0.01164 -0.02088 -0.01032 2 1PX 0.09837 -0.16790 -0.10483 -0.05102 -0.03000 3 1PY -0.10081 0.12040 0.04580 -0.17562 -0.06271 4 1PZ 0.01525 0.19116 -0.02759 -0.00372 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621895 Mulliken charges: 1 1 C -0.529593 2 C 0.191538 3 C -0.141845 4 C -0.101576 5 H 0.161784 6 H 0.173327 7 C -0.243005 8 C -0.079303 9 H 0.147421 10 C -0.209036 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142549 15 S 1.191527 16 O -0.645443 17 H 0.151143 18 H 0.173592 19 O -0.621895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182674 2 C 0.191538 3 C -0.141845 4 C 0.196988 7 C -0.081221 8 C 0.064219 10 C -0.055434 11 C 0.084240 15 S 1.191527 16 O -0.645443 19 O -0.621895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410619762522D+02 E-N=-6.107040990778D+02 KE=-3.438852624436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910248 2 O -1.097430 -1.073329 3 O -1.081545 -0.901475 4 O -1.015900 -1.014815 5 O -0.989767 -1.004422 6 O -0.902937 -0.910541 7 O -0.846320 -0.860949 8 O -0.773031 -0.778207 9 O -0.746386 -0.663245 10 O -0.713356 -0.678517 11 O -0.633003 -0.623533 12 O -0.610605 -0.581179 13 O -0.591274 -0.608804 14 O -0.564088 -0.457023 15 O -0.542224 -0.411853 16 O -0.534581 -0.438542 17 O -0.527145 -0.524044 18 O -0.517158 -0.439378 19 O -0.510289 -0.510932 20 O -0.496218 -0.483938 21 O -0.478663 -0.444154 22 O -0.454121 -0.442676 23 O -0.439599 -0.332744 24 O -0.433485 -0.429618 25 O -0.424429 -0.287704 26 O -0.399860 -0.381544 27 O -0.378284 -0.372104 28 O -0.341875 -0.293103 29 O -0.310623 -0.335644 30 V -0.035470 -0.293181 31 V -0.008131 -0.172462 32 V 0.022676 -0.138758 33 V 0.031843 -0.272277 34 V 0.045119 -0.197336 35 V 0.093210 -0.224281 36 V 0.104196 -0.046658 37 V 0.140921 -0.216704 38 V 0.143109 -0.210927 39 V 0.158653 -0.229723 40 V 0.169282 -0.198196 41 V 0.181690 -0.213861 42 V 0.187317 -0.207652 43 V 0.193706 -0.211955 44 V 0.206814 -0.223422 45 V 0.208169 -0.236789 46 V 0.212834 -0.253293 47 V 0.214352 -0.248321 48 V 0.214706 -0.242302 49 V 0.223194 -0.221079 50 V 0.224975 -0.220836 51 V 0.226757 -0.233530 52 V 0.233129 -0.242229 53 V 0.284580 -0.064572 54 V 0.294018 -0.120917 55 V 0.300058 -0.096017 56 V 0.305208 -0.103163 57 V 0.335986 -0.038828 Total kinetic energy from orbitals=-3.438852624436D+01 1|1| IMPERIAL COLLEGE-CHWS-145|FTS|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6332338931, -0.696885615,-1.5515909626|C,-0.5143255276,-0.3579427076,-0.8756933912 |C,-0.7369536377,0.9967043166,-0.3777127252|C,0.1837030657,1.986597773 3,-0.5900388453|H,-1.3044261718,-2.3934260764,-0.869623827|H,1.2142960 982,0.0209989098,-2.1185717963|C,-1.4797953476,-1.3855431377,-0.494593 5585|C,-1.8900973811,1.2302659191,0.4861890108|H,0.1503679299,2.929835 1228,-0.0583665058|C,-2.7600157813,0.2399655511,0.793941172|C,-2.54713 8972,-1.1008088565,0.2883966861|H,-2.026332301,2.2432977951,0.86581701 09|H,-3.6283624076,0.4136702607,1.4257234999|H,-3.2716287537,-1.866936 6425,0.5649989038|S,2.0599419632,-0.3538718468,0.2530707153|O,1.808715 269,1.0703031309,0.3809618871|H,0.9286592887,1.9630746158,-1.377889723 5|H,0.8279477433,-1.7180857703,-1.8540574396|O,1.79120203,-1.425661742 5,1.154265889||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6 .444e-009|RMSF=2.723e-006|Dipole=-0.1692337,0.529972,-0.9929393|PG=C01 [X(C8H8O2S1)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 19:34:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6332338931,-0.696885615,-1.5515909626 C,0,-0.5143255276,-0.3579427076,-0.8756933912 C,0,-0.7369536377,0.9967043166,-0.3777127252 C,0,0.1837030657,1.9865977733,-0.5900388453 H,0,-1.3044261718,-2.3934260764,-0.869623827 H,0,1.2142960982,0.0209989098,-2.1185717963 C,0,-1.4797953476,-1.3855431377,-0.4945935585 C,0,-1.8900973811,1.2302659191,0.4861890108 H,0,0.1503679299,2.9298351228,-0.0583665058 C,0,-2.7600157813,0.2399655511,0.793941172 C,0,-2.547138972,-1.1008088565,0.2883966861 H,0,-2.026332301,2.2432977951,0.8658170109 H,0,-3.6283624076,0.4136702607,1.4257234999 H,0,-3.2716287537,-1.8669366425,0.5649989038 S,0,2.0599419632,-0.3538718468,0.2530707153 O,0,1.808715269,1.0703031309,0.3809618871 H,0,0.9286592887,1.9630746158,-1.3778897235 H,0,0.8279477433,-1.7180857703,-1.8540574396 O,0,1.79120203,-1.4256617425,1.154265889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0837 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4597 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.1031 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.7964 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.3453 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 112.4708 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5872 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4492 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5732 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0341 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0788 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5034 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.2093 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 97.6451 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 123.9974 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 100.1682 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 113.3633 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0386 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6007 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3607 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6831 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9638 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3501 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2222 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8866 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8898 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8152 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5222 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6619 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 130.472 calculate D2E/DX2 analytically ! ! A28 A(4,16,15) 121.3608 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 113.844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.9936 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 160.353 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 175.3572 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 2.7038 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 1.2355 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.6885 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.0916 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.1677 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.9633 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.1193 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.9047 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1779 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.5004 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -59.3381 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,17) 21.5303 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 6.2526 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) 113.4149 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,17) -165.7167 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.9555 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.6582 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.9185 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.6952 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) 39.9532 calculate D2E/DX2 analytically ! ! D24 D(9,4,16,15) 164.7348 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.8447 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4655 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.2415 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.4483 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.3396 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.1009 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.3009 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2586 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.0879 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.7893 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.489 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2125 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,4) -102.0737 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.3279 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633234 -0.696886 -1.551591 2 6 0 -0.514326 -0.357943 -0.875693 3 6 0 -0.736954 0.996704 -0.377713 4 6 0 0.183703 1.986598 -0.590039 5 1 0 -1.304426 -2.393426 -0.869624 6 1 0 1.214296 0.020999 -2.118572 7 6 0 -1.479795 -1.385543 -0.494594 8 6 0 -1.890097 1.230266 0.486189 9 1 0 0.150368 2.929835 -0.058367 10 6 0 -2.760016 0.239966 0.793941 11 6 0 -2.547139 -1.100809 0.288397 12 1 0 -2.026332 2.243298 0.865817 13 1 0 -3.628362 0.413670 1.425723 14 1 0 -3.271629 -1.866937 0.564999 15 16 0 2.059942 -0.353872 0.253071 16 8 0 1.808715 1.070303 0.380962 17 1 0 0.928659 1.963075 -1.377890 18 1 0 0.827948 -1.718086 -1.854057 19 8 0 1.791202 -1.425662 1.154266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374268 0.000000 3 C 2.474601 1.460348 0.000000 4 C 2.885783 2.462867 1.368423 0.000000 5 H 2.664180 2.183458 3.472317 4.634361 0.000000 6 H 1.083724 2.162516 2.791051 2.694831 3.705844 7 C 2.460972 1.460593 2.498115 3.761339 1.089601 8 C 3.772752 2.503973 1.459664 2.455800 3.913104 9 H 3.951706 3.452437 2.150887 1.083274 5.577784 10 C 4.230054 2.861520 2.457276 3.692100 3.438160 11 C 3.696414 2.457496 2.849567 4.214407 2.134527 12 H 4.643472 3.476417 2.182397 2.658885 5.003210 13 H 5.315914 3.948307 3.457247 4.590124 4.306865 14 H 4.593139 3.457655 3.938746 5.303127 2.491028 15 S 2.325932 2.810868 3.169317 3.115911 4.091356 16 O 2.870448 3.002597 2.657336 2.103117 4.822140 17 H 2.681946 2.778764 2.169906 1.084538 4.921799 18 H 1.082705 2.146831 3.463899 3.967049 2.443811 19 O 3.032106 3.252109 3.821830 4.155739 3.823037 6 7 8 9 10 6 H 0.000000 7 C 3.445837 0.000000 8 C 4.228991 2.823604 0.000000 9 H 3.719908 4.633596 2.710825 0.000000 10 C 4.932123 2.437532 1.353575 4.053660 0.000000 11 C 4.604383 1.354020 2.429966 4.862394 1.448643 12 H 4.934254 3.913810 1.090372 2.462412 2.134666 13 H 6.013947 3.397223 2.138017 4.776234 1.087818 14 H 5.557821 2.136619 3.392271 5.925172 2.180183 15 S 2.545650 3.762059 4.262235 3.811325 4.886428 16 O 2.775255 4.196675 3.703765 2.530017 4.661900 17 H 2.098060 4.218306 3.457917 1.811492 4.614356 18 H 1.801013 2.698964 4.642984 5.028597 4.870251 19 O 3.624516 3.663301 4.588272 4.809695 4.859808 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180872 2.495502 0.000000 14 H 1.090113 4.305262 2.463590 0.000000 15 S 4.667372 4.880408 5.858416 5.550884 0.000000 16 O 4.867829 4.039628 5.575348 5.871213 1.451808 17 H 4.923928 3.720849 5.570220 6.007181 3.050914 18 H 4.045040 5.589024 5.929591 4.762407 2.796226 19 O 4.435816 5.302644 5.729617 5.116074 1.425871 16 17 18 19 16 O 0.000000 17 H 2.159884 0.000000 18 H 3.705716 3.713195 0.000000 19 O 2.613072 4.317329 3.172283 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678353 -0.620494 1.546257 2 6 0 0.489648 -0.335152 0.880699 3 6 0 0.762750 0.998589 0.352336 4 6 0 -0.129226 2.021951 0.524645 5 1 0 1.214827 -2.393846 0.938847 6 1 0 -1.245029 0.129589 2.085434 7 6 0 1.427813 -1.401939 0.541371 8 6 0 1.935886 1.173619 -0.498389 9 1 0 -0.057822 2.949676 -0.030071 10 6 0 2.778612 0.148981 -0.766893 11 6 0 2.515579 -1.171009 -0.231162 12 1 0 2.109996 2.171777 -0.901225 13 1 0 3.661656 0.279095 -1.388706 14 1 0 3.219592 -1.966305 -0.476548 15 16 0 -2.065506 -0.279590 -0.289376 16 8 0 -1.767320 1.132258 -0.449109 17 1 0 -0.886599 2.042053 1.300663 18 1 0 -0.909976 -1.626971 1.871224 19 8 0 -1.817029 -1.382121 -1.158740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574985 0.8107568 0.6888711 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.281900648117 -1.172563029680 2.922001743138 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 C2 Shell 2 SP 6 bf 5 - 8 0.925300897888 -0.633345180064 1.664280399212 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 C3 Shell 3 SP 6 bf 9 - 12 1.441387958497 1.887059530036 0.665818399868 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 C4 Shell 4 SP 6 bf 13 - 16 -0.244201333711 3.820933294719 0.991435280616 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 H5 Shell 5 S 6 bf 17 - 17 2.295690248760 -4.523713933259 1.774163601328 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 H6 Shell 6 S 6 bf 18 - 18 -2.352764493260 0.244887669678 3.940899423628 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 C7 Shell 7 SP 6 bf 19 - 22 2.698175379210 -2.649280866511 1.023043123477 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 C8 Shell 8 SP 6 bf 23 - 26 3.658294800264 2.217818706173 -0.941818531384 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 H9 Shell 9 S 6 bf 27 - 27 -0.109268433309 5.574080616803 -0.056826580362 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 C10 Shell 10 SP 6 bf 28 - 31 5.250815114154 0.281532956440 -1.449217641191 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 C11 Shell 11 SP 6 bf 32 - 35 4.753754777367 -2.212886426008 -0.436832043352 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 H12 Shell 12 S 6 bf 36 - 36 3.987315103665 4.104064560045 -1.703067731071 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 H13 Shell 13 S 6 bf 37 - 37 6.919526350072 0.527412745849 -2.624274555404 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 H14 Shell 14 S 6 bf 38 - 38 6.084147787217 -3.715778491375 -0.900545933658 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.903241550173 -0.528349011813 -0.546841226381 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 O16 Shell 16 SP 6 bf 48 - 51 -3.339750848566 2.139657560486 -0.848693146386 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 H17 Shell 17 S 6 bf 52 - 52 -1.675429182131 3.858920675471 2.457896763007 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 53 - 53 -1.719605025234 -3.074528938588 3.536101506146 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 O19 Shell 19 SP 6 bf 54 - 57 -3.433687804723 -2.611829388766 -2.189700760342 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 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 341.0619762522 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825115746E-02 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.09885 0.18263 -0.02670 -0.30871 -0.30686 2 1PX -0.00115 0.08344 -0.03499 -0.07196 -0.09603 3 1PY 0.01570 0.03645 0.01516 -0.05434 0.02753 4 1PZ -0.04585 -0.04854 0.01271 0.04141 0.04128 5 2 C 1S 0.09724 0.38045 -0.12681 -0.27199 -0.30995 6 1PX -0.03425 0.03685 -0.04713 0.15043 0.04023 7 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 8 1PZ -0.00917 -0.04392 0.02569 -0.06013 -0.06059 9 3 C 1S 0.06816 0.38381 -0.10973 -0.27889 0.29211 10 1PX -0.02353 0.01062 -0.04869 0.16612 0.03749 11 1PY -0.01771 -0.05939 0.03623 -0.04587 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08854 13 4 C 1S 0.04406 0.20568 -0.00366 -0.33845 0.31400 14 1PX -0.00053 0.05322 -0.03962 -0.04409 0.08910 15 1PY -0.02947 -0.08543 0.00447 0.08567 -0.03171 16 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 17 5 H 1S 0.01327 0.09188 -0.05033 0.03753 -0.16769 18 6 H 1S 0.04546 0.07305 0.00801 -0.13947 -0.09544 19 7 C 1S 0.03679 0.30298 -0.16232 0.15001 -0.36708 20 1PX -0.01453 0.00725 -0.01903 0.15423 0.04001 21 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 22 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 23 8 C 1S 0.02353 0.30723 -0.15147 0.14490 0.38239 24 1PX -0.01036 -0.03228 -0.00478 0.13181 -0.03106 25 1PY -0.00767 -0.09033 0.05328 -0.10976 0.01349 26 1PZ 0.00674 0.04647 -0.01384 -0.05437 0.01746 27 9 H 1S 0.01078 0.06884 -0.00175 -0.11758 0.14625 28 10 C 1S 0.01504 0.27693 -0.16401 0.36627 0.17672 29 1PX -0.00851 -0.09260 0.04630 -0.03902 -0.04928 30 1PY -0.00031 -0.00294 0.00635 -0.04769 0.13498 31 1PZ 0.00494 0.06167 -0.03270 0.03947 -0.00471 32 11 C 1S 0.01744 0.28018 -0.16935 0.37493 -0.15799 33 1PX -0.00948 -0.07614 0.03872 -0.01536 0.08770 34 1PY 0.00541 0.07247 -0.03901 0.06649 0.07888 35 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07868 36 12 H 1S 0.00664 0.09597 -0.04540 0.03482 0.17744 37 13 H 1S 0.00299 0.07872 -0.04974 0.13847 0.07086 38 14 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 39 15 S 1S 0.62512 -0.05901 0.05840 0.03921 -0.00586 40 1PX 0.12198 0.02338 0.01397 -0.03445 -0.01738 41 1PY 0.01081 0.16727 0.42122 0.08140 -0.00054 42 1PZ -0.18346 0.09979 0.09832 -0.05424 -0.04740 43 1D 0 -0.02559 -0.00852 -0.03371 -0.01124 -0.00119 44 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 45 1D-1 0.04961 -0.02977 -0.05370 -0.00610 0.00755 46 1D+2 -0.08190 0.00795 -0.02462 -0.01970 -0.00526 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39514 0.16921 0.59364 0.15445 0.03064 49 1PX -0.02486 0.01490 -0.04289 -0.05873 0.02198 50 1PY -0.23578 -0.03173 -0.17857 -0.06508 0.01466 51 1PZ 0.00748 0.03343 0.04028 -0.03085 0.00264 52 17 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09583 53 18 H 1S 0.03501 0.05693 -0.01692 -0.10553 -0.14018 54 19 O 1S 0.47505 -0.28194 -0.47894 -0.02374 0.05897 55 1PX -0.02956 0.02665 0.03269 -0.00838 -0.00905 56 1PY 0.22482 -0.07529 -0.09056 0.00982 0.01409 57 1PZ 0.14904 -0.05982 -0.10117 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S -0.33201 0.31788 -0.16511 -0.09025 0.23975 2 1PX -0.02960 -0.09551 0.07815 0.16669 -0.10617 3 1PY 0.00327 0.02339 0.14302 -0.01678 0.00501 4 1PZ 0.01045 0.05888 -0.08027 -0.02335 0.13811 5 2 C 1S -0.13616 -0.18341 0.20364 0.16173 -0.13087 6 1PX 0.14827 -0.22227 0.01404 0.04674 -0.09431 7 1PY 0.01979 -0.00030 0.30595 -0.10003 0.13131 8 1PZ -0.08519 0.12751 -0.08086 0.02868 0.05403 9 3 C 1S 0.10890 -0.19989 0.21728 -0.14608 0.16045 10 1PX -0.13704 -0.17437 -0.10164 -0.08222 0.11980 11 1PY 0.14116 0.14450 -0.25721 -0.06323 0.03445 12 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08916 13 4 C 1S 0.36727 0.27448 -0.15001 0.12082 -0.20911 14 1PX 0.01728 -0.09132 0.02566 -0.14433 0.10422 15 1PY -0.00273 0.05761 -0.17512 0.07434 -0.11821 16 1PZ -0.00293 0.05002 0.04926 0.02349 -0.07158 17 5 H 1S 0.11609 -0.07447 -0.25268 0.02463 -0.06669 18 6 H 1S -0.13517 0.20957 -0.07441 -0.10494 0.18002 19 7 C 1S 0.28026 -0.19861 -0.29883 0.04903 -0.12705 20 1PX 0.16265 0.12121 0.01987 -0.15538 0.18487 21 1PY -0.05311 -0.07510 0.18805 0.06582 -0.06200 22 1PZ -0.08802 -0.06446 -0.06073 0.09165 -0.09872 23 8 C 1S -0.30083 -0.17144 -0.28633 -0.07348 0.10648 24 1PX -0.13937 0.14439 -0.05281 0.15108 -0.18571 25 1PY 0.06897 -0.04313 -0.17303 -0.07631 0.08888 26 1PZ 0.07017 -0.08814 0.08589 -0.08116 0.10133 27 9 H 1S 0.16775 0.13581 -0.17390 0.08567 -0.13452 28 10 C 1S -0.26367 0.30219 0.10914 0.16770 -0.18832 29 1PX 0.03377 0.11956 0.06544 0.05364 -0.07109 30 1PY -0.20567 -0.15401 -0.22695 0.06320 -0.09169 31 1PZ 0.03406 -0.03766 0.02126 -0.05288 0.07414 32 11 C 1S 0.30188 0.27571 0.10342 -0.14675 0.19182 33 1PX -0.08466 0.16802 0.14115 -0.00150 0.04885 34 1PY -0.14293 0.05060 0.14544 0.10889 -0.12682 35 1PZ 0.09581 -0.12549 -0.13064 -0.02700 0.00519 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04250 0.05752 37 13 H 1S -0.12727 0.19352 0.05822 0.12450 -0.15391 38 14 H 1S 0.15052 0.18171 0.05570 -0.11080 0.16353 39 15 S 1S -0.04022 0.03297 -0.00698 -0.41633 -0.31015 40 1PX -0.01674 0.03053 0.00520 0.01563 0.02093 41 1PY 0.00276 -0.03432 0.01492 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00821 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05731 -0.05197 -0.03148 0.41803 0.29728 49 1PX 0.03520 0.04907 -0.00429 0.07433 0.01833 50 1PY 0.03714 0.03394 -0.03242 0.25306 0.15720 51 1PZ 0.00895 0.05784 -0.01114 -0.02188 -0.04156 52 17 H 1S 0.15463 0.19283 -0.06936 0.12479 -0.16429 53 18 H 1S -0.14841 0.15591 -0.17932 -0.06040 0.15027 54 19 O 1S 0.06567 -0.01846 -0.00125 0.40031 0.31367 55 1PX -0.00669 0.00848 0.00029 0.03161 0.03585 56 1PY 0.00565 -0.00714 0.00758 -0.14192 -0.15214 57 1PZ -0.01140 0.02218 -0.01049 -0.13649 -0.11187 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 1 1 C 1S -0.06815 -0.05980 -0.02746 -0.04064 -0.01657 2 1PX 0.25319 -0.06635 0.26017 -0.09830 -0.07589 3 1PY -0.02641 0.32442 0.11956 -0.11921 -0.06329 4 1PZ -0.14571 -0.02017 -0.21399 -0.22735 0.09505 5 2 C 1S 0.10236 -0.02696 0.20187 -0.05862 0.02354 6 1PX -0.15141 -0.08171 -0.16005 -0.10873 0.12602 7 1PY -0.05269 0.27298 -0.03030 -0.07574 0.08703 8 1PZ 0.09880 -0.01194 0.05995 -0.20844 -0.02680 9 3 C 1S 0.09190 -0.02706 -0.21228 0.01081 0.06876 10 1PX -0.11642 -0.17192 0.10946 -0.11263 0.09372 11 1PY 0.15451 -0.16601 -0.14000 -0.01965 -0.13598 12 1PZ 0.02312 0.17008 -0.05928 -0.21460 0.02850 13 4 C 1S -0.06475 -0.05332 0.01709 -0.04889 -0.03254 14 1PX 0.22167 -0.17265 -0.20515 -0.07226 -0.13492 15 1PY -0.15026 -0.20803 0.29072 -0.13072 -0.00039 16 1PZ -0.09526 0.21575 -0.00982 -0.19768 0.06730 17 5 H 1S 0.17604 0.10698 -0.24344 0.02847 0.06247 18 6 H 1S -0.18855 0.14151 -0.11888 -0.11851 0.02528 19 7 C 1S 0.00619 0.07845 -0.18115 0.00657 -0.00804 20 1PX -0.11177 0.19914 0.05143 -0.07881 -0.04879 21 1PY -0.22485 -0.20049 0.18750 -0.05283 -0.05401 22 1PZ 0.12767 -0.07265 -0.10220 -0.08093 0.08921 23 8 C 1S 0.00558 0.08366 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1D 0 -0.00267 -0.00281 0.00171 -0.01162 0.01556 44 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 45 1D-1 -0.01245 0.01548 0.00856 0.01635 0.06067 46 1D+2 -0.00075 0.00395 0.00908 0.03259 -0.01039 47 1D-2 0.00188 0.00698 -0.00373 0.00077 -0.02735 48 16 O 1S -0.01548 -0.02770 0.00327 0.09495 0.27031 49 1PX -0.02267 0.07673 0.04002 0.45797 -0.05674 50 1PY -0.06262 -0.00535 0.04537 0.12517 0.48181 51 1PZ -0.09596 0.13691 0.01594 0.15940 -0.00977 52 17 H 1S -0.19354 0.16450 0.10400 -0.08795 0.09191 53 18 H 1S -0.07796 -0.21224 -0.17339 0.02488 0.06889 54 19 O 1S -0.00682 0.05617 -0.05055 -0.08527 -0.25814 55 1PX 0.00313 0.04406 0.01649 0.29479 -0.30339 56 1PY 0.02291 -0.05164 0.05079 -0.00584 0.20712 57 1PZ -0.04021 0.00129 0.03776 0.26845 0.35893 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.06367 0.02051 -0.01737 0.02975 -0.02587 2 1PX -0.20502 -0.13062 0.18680 0.00434 0.06033 3 1PY 0.00265 0.02100 -0.13417 0.43059 0.38973 4 1PZ 0.02520 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-0.01238 0.00823 44 1D+1 0.01744 -0.00051 0.03383 0.02078 -0.01473 45 1D-1 0.01011 0.00270 0.02946 0.00885 0.02580 46 1D+2 -0.04062 0.00253 -0.05453 -0.01550 0.00855 47 1D-2 0.00598 -0.00169 -0.00105 -0.00291 -0.00701 48 16 O 1S -0.08594 0.05093 0.05636 0.05413 0.03580 49 1PX -0.12506 0.02939 -0.23428 -0.11536 0.12702 50 1PY -0.12770 0.06867 0.09119 0.10290 0.05869 51 1PZ 0.40021 -0.05098 0.28499 0.05742 0.02350 52 17 H 1S 0.12413 -0.11246 -0.01227 -0.27503 0.09307 53 18 H 1S 0.00469 0.02796 0.00572 -0.28431 -0.27234 54 19 O 1S 0.20930 -0.04088 0.06798 0.02761 -0.06067 55 1PX 0.03615 -0.02996 -0.24972 -0.14092 0.10617 56 1PY -0.37227 0.03610 -0.27047 -0.14026 0.12739 57 1PZ 0.02252 0.05638 0.17388 0.10486 0.08060 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.01310 -0.05461 -0.01164 -0.02088 -0.01032 2 1PX 0.09837 -0.16790 -0.10483 -0.05102 -0.03000 3 1PY -0.10081 0.12040 0.04580 -0.17562 -0.06271 4 1PZ 0.01525 0.19116 -0.02759 -0.00372 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621895 Mulliken charges: 1 1 C -0.529593 2 C 0.191538 3 C -0.141845 4 C -0.101576 5 H 0.161784 6 H 0.173327 7 C -0.243005 8 C -0.079303 9 H 0.147421 10 C -0.209036 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142549 15 S 1.191527 16 O -0.645443 17 H 0.151143 18 H 0.173592 19 O -0.621895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182674 2 C 0.191538 3 C -0.141845 4 C 0.196988 7 C -0.081221 8 C 0.064219 10 C -0.055434 11 C 0.084240 15 S 1.191527 16 O -0.645443 19 O -0.621895 APT charges: 1 1 C -0.820252 2 C 0.421727 3 C -0.389185 4 C 0.035232 5 H 0.181018 6 H 0.186405 7 C -0.377261 8 C 0.002228 9 H 0.187683 10 C -0.388783 11 C 0.092151 12 H 0.161271 13 H 0.194627 14 H 0.172868 15 S 1.084090 16 O -0.518835 17 H 0.133660 18 H 0.226176 19 O -0.584829 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407670 2 C 0.421727 3 C -0.389185 4 C 0.356575 7 C -0.196243 8 C 0.163499 10 C -0.194156 11 C 0.265019 15 S 1.084090 16 O -0.518835 19 O -0.584829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410619762522D+02 E-N=-6.107040990554D+02 KE=-3.438852624542D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910248 2 O -1.097430 -1.073329 3 O -1.081545 -0.901475 4 O -1.015900 -1.014815 5 O -0.989767 -1.004422 6 O -0.902937 -0.910541 7 O -0.846320 -0.860949 8 O -0.773031 -0.778207 9 O -0.746386 -0.663245 10 O -0.713356 -0.678517 11 O -0.633003 -0.623533 12 O -0.610605 -0.581179 13 O -0.591274 -0.608804 14 O -0.564088 -0.457023 15 O -0.542224 -0.411853 16 O -0.534581 -0.438542 17 O -0.527145 -0.524044 18 O -0.517158 -0.439378 19 O -0.510289 -0.510933 20 O -0.496218 -0.483938 21 O -0.478663 -0.444154 22 O -0.454121 -0.442676 23 O -0.439599 -0.332744 24 O -0.433485 -0.429618 25 O -0.424429 -0.287704 26 O -0.399860 -0.381544 27 O -0.378284 -0.372104 28 O -0.341875 -0.293103 29 O -0.310623 -0.335644 30 V -0.035470 -0.293181 31 V -0.008131 -0.172462 32 V 0.022676 -0.138758 33 V 0.031843 -0.272277 34 V 0.045119 -0.197336 35 V 0.093210 -0.224281 36 V 0.104196 -0.046658 37 V 0.140921 -0.216704 38 V 0.143109 -0.210927 39 V 0.158653 -0.229723 40 V 0.169282 -0.198196 41 V 0.181690 -0.213861 42 V 0.187317 -0.207652 43 V 0.193706 -0.211955 44 V 0.206814 -0.223422 45 V 0.208169 -0.236789 46 V 0.212834 -0.253293 47 V 0.214352 -0.248321 48 V 0.214706 -0.242302 49 V 0.223194 -0.221079 50 V 0.224975 -0.220836 51 V 0.226757 -0.233530 52 V 0.233129 -0.242229 53 V 0.284580 -0.064572 54 V 0.294018 -0.120917 55 V 0.300058 -0.096017 56 V 0.305208 -0.103163 57 V 0.335986 -0.038828 Total kinetic energy from orbitals=-3.438852624542D+01 Exact polarizability: 132.258 -0.515 127.165 -18.910 -2.748 59.989 Approx polarizability: 99.468 -5.279 124.268 -19.031 1.582 50.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.3907 -1.6069 -1.0124 -0.2846 0.0171 0.7400 Low frequencies --- 1.7365 63.4657 84.1188 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2360660 16.0826612 44.7171504 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.3907 63.4657 84.1188 Red. masses -- 7.0636 7.4396 5.2921 Frc consts -- 0.4626 0.0177 0.0221 IR Inten -- 32.7061 1.6155 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 2 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 5 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 6 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 7 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 8 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 9 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 10 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 11 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1219 176.7637 224.0034 Red. masses -- 6.5554 8.9286 4.8678 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6412 1.3619 19.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 2 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 5 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 6 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 7 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 8 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 9 1 -0.06 0.00 0.23 0.01 0.03 -0.21 -0.27 -0.22 -0.34 10 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 11 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.17 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6803 295.1844 304.7024 Red. masses -- 3.9087 14.1891 9.0964 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1963 60.1012 71.1734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 2 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 5 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 6 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 7 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 8 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 9 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 10 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 11 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 18 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 19 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7691 420.3122 434.7185 Red. masses -- 2.7515 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2601 2.7056 9.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 2 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 3 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 0.10 0.02 0.02 5 1 0.03 -0.01 0.04 -0.12 0.10 0.12 0.26 0.04 0.27 6 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 7 6 0.03 -0.03 0.01 -0.03 0.06 0.06 0.10 0.02 0.13 8 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 9 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 0.21 0.04 0.08 10 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 0.08 0.08 0.10 11 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 0.29 0.19 0.41 14 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 17 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 19 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0389 490.0905 558.0258 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1127 0.6692 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 2 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 3 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 4 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 5 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 6 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 7 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 8 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 9 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 10 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 11 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8292 711.0893 747.8008 Red. masses -- 1.1918 2.2634 1.1285 Frc consts -- 0.3469 0.6743 0.3718 IR Inten -- 23.5875 0.2263 5.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 2 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 3 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 4 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 5 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 6 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 7 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 8 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 9 1 -0.36 -0.21 -0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 10 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 11 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 12 1 0.17 0.08 0.27 0.13 0.06 0.22 -0.06 -0.03 -0.11 13 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 1 0.10 0.04 0.13 -0.04 -0.01 -0.08 -0.06 -0.03 -0.09 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 17 1 0.46 0.23 0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 18 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5997 821.9237 853.9965 Red. masses -- 1.2638 5.8129 2.9233 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.5371 3.1825 32.5582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 2 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 4 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 5 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 6 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 7 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 8 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 9 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 10 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 11 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 17 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.1073 898.2764 948.7376 Red. masses -- 2.8543 1.9858 1.5131 Frc consts -- 1.3444 0.9441 0.8025 IR Inten -- 58.9467 44.5683 4.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 2 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 4 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 5 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 6 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 7 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 8 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 9 1 0.08 0.15 0.15 0.01 0.14 0.15 0.32 -0.21 -0.22 10 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 11 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.20 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 1 -0.01 0.10 0.04 0.10 0.01 0.11 -0.22 0.48 -0.12 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.08 -0.16 19 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9863 962.0413 985.2734 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9130 2.9390 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 2 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 5 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 0.21 0.10 0.34 6 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 7 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 8 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 9 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 10 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 11 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 14 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 18 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4782 1054.7747 1106.1931 Red. masses -- 1.3557 1.2913 1.7958 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2566 6.1904 5.1992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 2 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 4 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 5 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 6 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 7 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 8 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 9 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 12 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 14 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 15 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 17 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 18 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2146 1185.7776 1194.5105 Red. masses -- 1.3588 13.5036 1.0618 Frc consts -- 1.0907 11.1868 0.8927 IR Inten -- 6.2907 185.3194 2.8684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 2 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 5 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 6 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 7 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 8 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 9 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 10 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7770 1307.3436 1322.7624 Red. masses -- 1.3231 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4065 25.6461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 2 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 5 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 6 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 7 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 8 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 9 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 10 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 11 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2559 1382.5830 1446.7095 Red. masses -- 1.8923 1.9371 6.5338 Frc consts -- 2.0599 2.1816 8.0571 IR Inten -- 5.7110 10.9692 22.7895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 2 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 5 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 6 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 7 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.16 -0.18 -0.06 8 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 9 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 10 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 11 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 12 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 14 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 18 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2995 1650.1729 1661.8844 Red. masses -- 8.4156 9.6652 9.8383 Frc consts -- 12.3044 15.5067 16.0093 IR Inten -- 116.1755 76.1092 9.7609 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 2 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 4 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 5 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 6 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 7 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 8 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 9 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 10 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 11 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 14 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5628 2708.0692 2717.0917 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0526 4.7361 4.7625 IR Inten -- 37.1588 39.7803 50.7775 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 2 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 5 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 6 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 7 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 10 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 18 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2739 2747.3619 2756.1445 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8617 53.2212 80.6708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 6 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 7 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 8 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 10 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 11 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7945 2765.5213 2775.9063 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.3300 203.0826 125.3680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 6 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 7 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 10 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 11 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.834272225.995782619.85336 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03328 Z 0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65750 0.81076 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.9 (Joules/Mol) 82.82956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.63 254.32 322.29 (Kelvin) 349.16 424.70 438.40 501.80 604.73 625.46 644.63 705.13 802.87 1011.21 1023.10 1075.92 1169.15 1182.56 1228.71 1286.42 1292.42 1365.02 1379.77 1384.16 1417.59 1492.70 1517.58 1591.56 1679.36 1706.07 1718.63 1831.24 1880.97 1903.16 1955.66 1989.23 2081.49 2266.50 2374.23 2391.08 2497.08 3896.30 3909.28 3948.39 3952.84 3965.47 3973.60 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721645D-44 -44.141676 -101.639966 Total V=0 0.373887D+17 16.572740 38.160145 Vib (Bot) 0.934505D-58 -58.029418 -133.617674 Vib (Bot) 1 0.325242D+01 0.512207 1.179400 Vib (Bot) 2 0.244665D+01 0.388571 0.894719 Vib (Bot) 3 0.177711D+01 0.249714 0.574987 Vib (Bot) 4 0.113753D+01 0.055961 0.128855 Vib (Bot) 5 0.881546D+00 -0.054755 -0.126079 Vib (Bot) 6 0.806989D+00 -0.093133 -0.214446 Vib (Bot) 7 0.646000D+00 -0.189768 -0.436956 Vib (Bot) 8 0.622478D+00 -0.205876 -0.474047 Vib (Bot) 9 0.529424D+00 -0.276196 -0.635965 Vib (Bot) 10 0.417660D+00 -0.379177 -0.873088 Vib (Bot) 11 0.399329D+00 -0.398670 -0.917971 Vib (Bot) 12 0.383359D+00 -0.416394 -0.958782 Vib (Bot) 13 0.338290D+00 -0.470710 -1.083851 Vib (Bot) 14 0.279057D+00 -0.554307 -1.276338 Vib (V=0) 0.484171D+03 2.684998 6.182437 Vib (V=0) 1 0.379063D+01 0.578711 1.332532 Vib (V=0) 2 0.299721D+01 0.476718 1.097683 Vib (V=0) 3 0.234611D+01 0.370348 0.852757 Vib (V=0) 4 0.174256D+01 0.241189 0.555357 Vib (V=0) 5 0.151347D+01 0.179974 0.414405 Vib (V=0) 6 0.144933D+01 0.161168 0.371102 Vib (V=0) 7 0.131689D+01 0.119551 0.275276 Vib (V=0) 8 0.129842D+01 0.113416 0.261150 Vib (V=0) 9 0.122821D+01 0.089273 0.205558 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113989D+01 0.056864 0.130935 Vib (V=0) 12 0.113005D+01 0.053098 0.122263 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902045D+06 5.955228 13.712419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001380 0.000002325 -0.000007357 2 6 -0.000004425 -0.000000189 0.000004359 3 6 -0.000006610 -0.000006805 -0.000002240 4 6 0.000001313 0.000007964 -0.000006819 5 1 -0.000000480 0.000000231 -0.000001160 6 1 -0.000000649 0.000000762 -0.000000317 7 6 0.000001358 -0.000000103 0.000000094 8 6 0.000001479 0.000000245 -0.000000764 9 1 -0.000000291 0.000000507 0.000003162 10 6 -0.000000612 -0.000001412 -0.000000176 11 6 -0.000000357 0.000000831 0.000001244 12 1 0.000000019 0.000000064 -0.000000336 13 1 0.000000180 -0.000000192 0.000000229 14 1 -0.000000102 0.000000159 -0.000000119 15 16 0.000003691 -0.000004541 0.000004816 16 8 0.000004207 0.000001985 0.000002229 17 1 0.000001184 -0.000000947 0.000000358 18 1 -0.000000025 -0.000000754 0.000001400 19 8 0.000001499 -0.000000128 0.000001396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007964 RMS 0.000002723 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018320 RMS 0.000004093 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03906 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24028 0.26151 0.26251 0.26430 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28420 Eigenvalues --- 0.31186 0.40346 0.41841 0.44154 0.46894 Eigenvalues --- 0.49350 0.60789 0.64174 0.67705 0.70873 Eigenvalues --- 0.89976 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 -0.70904 -0.30534 0.29623 0.25695 -0.23905 R20 R18 A27 R1 D4 1 -0.17504 0.14828 -0.13238 0.12576 0.11685 Angle between quadratic step and forces= 87.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R4 2.75966 0.00000 0.00000 -0.00003 -0.00003 2.75963 R5 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R6 2.58594 0.00001 0.00000 0.00004 0.00004 2.58598 R7 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R8 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R9 3.97432 0.00001 0.00000 -0.00019 -0.00019 3.97413 R10 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R13 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74352 0.00000 0.00000 0.00003 0.00003 2.74355 R19 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R20 4.08159 0.00000 0.00000 -0.00006 -0.00006 4.08153 A1 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A2 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A3 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 A4 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A6 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A7 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A8 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A9 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10318 A10 2.13295 0.00000 0.00000 -0.00003 -0.00003 2.13293 A11 1.70423 0.00002 0.00000 0.00005 0.00005 1.70428 A12 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A13 1.74826 -0.00001 0.00000 -0.00008 -0.00008 1.74819 A14 1.97856 0.00000 0.00000 0.00003 0.00003 1.97860 A15 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A16 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A17 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A28 2.11815 0.00001 0.00000 0.00002 0.00002 2.11817 A29 1.98695 0.00001 0.00000 0.00002 0.00002 1.98698 D1 -0.47113 0.00000 0.00000 -0.00007 -0.00007 -0.47120 D2 2.79869 0.00000 0.00000 -0.00006 -0.00006 2.79862 D3 3.06056 0.00000 0.00000 -0.00004 -0.00004 3.06052 D4 0.04719 0.00000 0.00000 -0.00003 -0.00003 0.04716 D5 0.02156 0.00000 0.00000 -0.00002 -0.00002 0.02154 D6 -2.99653 0.00000 0.00000 0.00004 0.00004 -2.99649 D7 3.03847 0.00000 0.00000 -0.00003 -0.00003 3.03844 D8 0.02038 0.00000 0.00000 0.00003 0.00003 0.02041 D9 -0.12153 0.00000 0.00000 -0.00007 -0.00007 -0.12161 D10 3.02150 0.00000 0.00000 -0.00005 -0.00005 3.02145 D11 -3.13993 0.00000 0.00000 -0.00007 -0.00007 -3.14000 D12 0.00310 0.00000 0.00000 -0.00005 -0.00005 0.00306 D13 -2.90598 0.00000 0.00000 0.00010 0.00010 -2.90588 D14 -1.03565 -0.00001 0.00000 0.00003 0.00003 -1.03562 D15 0.37578 0.00000 0.00000 0.00013 0.00013 0.37590 D16 0.10913 0.00000 0.00000 0.00004 0.00004 0.10917 D17 1.97946 -0.00001 0.00000 -0.00003 -0.00003 1.97943 D18 -2.89230 0.00000 0.00000 0.00006 0.00006 -2.89224 D19 -0.03413 0.00000 0.00000 0.00000 0.00000 -0.03413 D20 3.11817 0.00000 0.00000 0.00000 0.00000 3.11818 D21 -3.05290 0.00000 0.00000 0.00006 0.00006 -3.05284 D22 0.09940 0.00000 0.00000 0.00006 0.00006 0.09946 D23 0.69731 0.00000 0.00000 -0.00003 -0.00003 0.69728 D24 2.87516 0.00000 0.00000 -0.00007 -0.00007 2.87509 D25 -0.01474 0.00000 0.00000 0.00002 0.00002 -0.01472 D26 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D27 3.12835 0.00000 0.00000 0.00005 0.00005 3.12840 D28 -0.00782 0.00000 0.00000 0.00003 0.00003 -0.00780 D29 0.02338 0.00000 0.00000 -0.00003 -0.00003 0.02336 D30 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D31 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D32 0.00451 0.00000 0.00000 -0.00002 -0.00002 0.00449 D33 0.00153 0.00000 0.00000 0.00001 0.00001 0.00155 D34 3.13792 0.00000 0.00000 0.00003 0.00003 3.13795 D35 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D36 0.00371 0.00000 0.00000 0.00002 0.00002 0.00373 D37 -1.78152 0.00000 0.00000 -0.00003 -0.00003 -1.78155 D38 -2.34446 0.00000 0.00000 -0.00005 -0.00005 -2.34451 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-3.313942D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,16) 2.1031 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7964 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.3453 -DE/DX = 0.0 ! ! A3 A(6,1,18) 112.4708 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5872 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4492 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5732 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0341 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0788 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5034 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2093 -DE/DX = 0.0 ! ! A11 A(3,4,16) 97.6451 -DE/DX = 0.0 ! ! A12 A(3,4,17) 123.9974 -DE/DX = 0.0 ! ! A13 A(9,4,16) 100.1682 -DE/DX = 0.0 ! ! A14 A(9,4,17) 113.3633 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0386 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6007 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3607 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6831 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9638 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3501 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2222 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8866 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8898 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8152 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5222 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6619 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.472 -DE/DX = 0.0 ! ! A28 A(4,16,15) 121.3608 -DE/DX = 0.0 ! ! A29 A(15,16,17) 113.844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.9936 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.353 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 175.3572 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 2.7038 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2355 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6885 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0916 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1677 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9633 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1193 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9047 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1779 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.5004 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -59.3381 -DE/DX = 0.0 ! ! D15 D(2,3,4,17) 21.5303 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2526 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) 113.4149 -DE/DX = 0.0 ! ! D18 D(8,3,4,17) -165.7167 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9555 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6582 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9185 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6952 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) 39.9532 -DE/DX = 0.0 ! ! D24 D(9,4,16,15) 164.7348 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8447 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4655 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2415 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4483 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3396 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1009 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.3009 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2586 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0879 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7893 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.489 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2125 -DE/DX = 0.0 ! ! D37 D(19,15,16,4) -102.0737 -DE/DX = 0.0 ! ! 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 19:34:47 2018.