Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6616. 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 05-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Struc tures\Ex3\ex3extendoprod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5281 2.4976 0.20527 C 0.71154 2.29735 -1.15201 C 0.41082 -0.6202 -0.88949 C 1.48383 -0.39261 0.09431 C 2.64219 0.29433 0.09433 C 2.64243 1.75253 0.09439 H 1.47583 3.58582 0.24015 H 1.46818 -1.48253 0.09427 H 3.60942 -0.20538 0.09431 H 3.60982 2.25193 0.09444 C -0.05038 -1.8632 -1.10814 H -0.83365 -2.09602 -1.81421 C -0.00537 3.33173 -1.62218 H -0.05491 4.29198 -1.13158 H -0.59205 3.2913 -2.52802 H 0.32528 -2.73512 -0.5943 S 0.98019 0.62172 1.31981 O 1.96302 0.39 2.29576 O 0.52484 1.78511 0.8937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5966 estimate D2E/DX2 ! ! R2 R(1,6) 1.345 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.41 estimate D2E/DX2 ! ! R5 R(2,3) 2.9447 estimate D2E/DX2 ! ! R6 R(2,13) 1.3435 estimate D2E/DX2 ! ! R7 R(3,4) 1.4734 estimate D2E/DX2 ! ! R8 R(3,11) 1.3437 estimate D2E/DX2 ! ! R9 R(4,5) 1.3467 estimate D2E/DX2 ! ! R10 R(4,8) 1.09 estimate D2E/DX2 ! ! R11 R(4,17) 1.6686 estimate D2E/DX2 ! ! R12 R(5,6) 1.4582 estimate D2E/DX2 ! ! R13 R(5,9) 1.0887 estimate D2E/DX2 ! ! R14 R(6,10) 1.0887 estimate D2E/DX2 ! ! R15 R(11,12) 1.0799 estimate D2E/DX2 ! ! R16 R(11,16) 1.0795 estimate D2E/DX2 ! ! R17 R(13,14) 1.0795 estimate D2E/DX2 ! ! R18 R(13,15) 1.08 estimate D2E/DX2 ! ! R19 R(17,18) 1.4043 estimate D2E/DX2 ! ! R20 R(17,19) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.5089 estimate D2E/DX2 ! ! A2 A(2,1,7) 97.3476 estimate D2E/DX2 ! ! A3 A(2,1,19) 89.2999 estimate D2E/DX2 ! ! A4 A(6,1,7) 126.5398 estimate D2E/DX2 ! ! A5 A(6,1,19) 110.4764 estimate D2E/DX2 ! ! A6 A(7,1,19) 117.047 estimate D2E/DX2 ! ! A7 A(1,2,3) 95.7799 estimate D2E/DX2 ! ! A8 A(1,2,13) 118.2852 estimate D2E/DX2 ! ! A9 A(3,2,13) 137.6903 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.3354 estimate D2E/DX2 ! ! A11 A(2,3,11) 159.5627 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.0982 estimate D2E/DX2 ! ! A13 A(3,4,5) 134.8439 estimate D2E/DX2 ! ! A14 A(3,4,8) 80.5071 estimate D2E/DX2 ! ! A15 A(3,4,17) 111.3744 estimate D2E/DX2 ! ! A16 A(5,4,8) 121.4917 estimate D2E/DX2 ! ! A17 A(5,4,17) 87.1074 estimate D2E/DX2 ! ! A18 A(8,4,17) 127.1213 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6784 estimate D2E/DX2 ! ! A20 A(4,5,9) 122.0083 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3133 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.6281 estimate D2E/DX2 ! ! A23 A(1,6,10) 118.8203 estimate D2E/DX2 ! ! A24 A(5,6,10) 117.3137 estimate D2E/DX2 ! ! A25 A(3,11,12) 123.6943 estimate D2E/DX2 ! ! A26 A(3,11,16) 123.3843 estimate D2E/DX2 ! ! A27 A(12,11,16) 112.9214 estimate D2E/DX2 ! ! A28 A(2,13,14) 123.39 estimate D2E/DX2 ! ! A29 A(2,13,15) 123.6821 estimate D2E/DX2 ! ! A30 A(14,13,15) 112.9279 estimate D2E/DX2 ! ! A31 A(4,17,18) 101.4706 estimate D2E/DX2 ! ! A32 A(4,17,19) 113.7528 estimate D2E/DX2 ! ! A33 A(18,17,19) 127.6755 estimate D2E/DX2 ! ! A34 A(1,19,17) 110.9482 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.4065 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -146.6258 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -168.9618 estimate D2E/DX2 ! ! D4 D(7,1,2,13) -14.9941 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -51.7717 estimate D2E/DX2 ! ! D6 D(19,1,2,13) 102.196 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -69.2443 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 116.5174 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 178.0716 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 3.8333 estimate D2E/DX2 ! ! D11 D(19,1,6,5) 26.3262 estimate D2E/DX2 ! ! D12 D(19,1,6,10) -147.9121 estimate D2E/DX2 ! ! D13 D(2,1,19,17) 111.6602 estimate D2E/DX2 ! ! D14 D(6,1,19,17) 4.2753 estimate D2E/DX2 ! ! D15 D(7,1,19,17) -150.4444 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -16.057 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 164.9747 estimate D2E/DX2 ! ! D18 D(13,2,3,4) -161.0176 estimate D2E/DX2 ! ! D19 D(13,2,3,11) 20.0142 estimate D2E/DX2 ! ! D20 D(1,2,13,14) 0.225 estimate D2E/DX2 ! ! D21 D(1,2,13,15) -179.7447 estimate D2E/DX2 ! ! D22 D(3,2,13,14) 139.7834 estimate D2E/DX2 ! ! D23 D(3,2,13,15) -40.1863 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -47.2098 estimate D2E/DX2 ! ! D25 D(2,3,4,8) -172.7073 estimate D2E/DX2 ! ! D26 D(2,3,4,17) 61.0197 estimate D2E/DX2 ! ! D27 D(11,3,4,5) 132.3739 estimate D2E/DX2 ! ! D28 D(11,3,4,8) 6.8763 estimate D2E/DX2 ! ! D29 D(11,3,4,17) -119.3967 estimate D2E/DX2 ! ! D30 D(2,3,11,12) -1.1844 estimate D2E/DX2 ! ! D31 D(2,3,11,16) 178.813 estimate D2E/DX2 ! ! D32 D(4,3,11,12) 179.9913 estimate D2E/DX2 ! ! D33 D(4,3,11,16) -0.0114 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 70.3374 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -109.6632 estimate D2E/DX2 ! ! D36 D(8,4,5,6) -179.9995 estimate D2E/DX2 ! ! D37 D(8,4,5,9) -0.0001 estimate D2E/DX2 ! ! D38 D(17,4,5,6) -47.3359 estimate D2E/DX2 ! ! D39 D(17,4,5,9) 132.6635 estimate D2E/DX2 ! ! D40 D(3,4,17,18) 163.6515 estimate D2E/DX2 ! ! D41 D(3,4,17,19) -55.9354 estimate D2E/DX2 ! ! D42 D(5,4,17,18) -58.7487 estimate D2E/DX2 ! ! D43 D(5,4,17,19) 81.6644 estimate D2E/DX2 ! ! D44 D(8,4,17,18) 69.4013 estimate D2E/DX2 ! ! D45 D(8,4,17,19) -150.1856 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 5.6795 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 179.9983 estimate D2E/DX2 ! ! D48 D(9,5,6,1) -174.32 estimate D2E/DX2 ! ! D49 D(9,5,6,10) -0.0011 estimate D2E/DX2 ! ! D50 D(4,17,19,1) -61.3234 estimate D2E/DX2 ! ! D51 D(18,17,19,1) 66.58 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528102 2.497599 0.205269 2 6 0 0.711540 2.297352 -1.152006 3 6 0 0.410817 -0.620196 -0.889485 4 6 0 1.483830 -0.392609 0.094308 5 6 0 2.642194 0.294329 0.094329 6 6 0 2.642434 1.752533 0.094393 7 1 0 1.475825 3.585822 0.240150 8 1 0 1.468179 -1.482532 0.094269 9 1 0 3.609418 -0.205379 0.094309 10 1 0 3.609819 2.251929 0.094436 11 6 0 -0.050376 -1.863196 -1.108143 12 1 0 -0.833648 -2.096016 -1.814206 13 6 0 -0.005371 3.331729 -1.622176 14 1 0 -0.054913 4.291981 -1.131577 15 1 0 -0.592049 3.291298 -2.528019 16 1 0 0.325285 -2.735117 -0.594297 17 16 0 0.980189 0.621716 1.319811 18 8 0 1.963019 0.390004 2.295761 19 8 0 0.524844 1.785112 0.893700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596580 0.000000 3 C 3.488188 2.944731 0.000000 4 C 2.892676 3.063596 1.473432 0.000000 5 C 2.471418 3.048422 2.604475 1.346733 0.000000 6 C 1.345047 2.361925 3.402642 2.438031 1.458204 7 H 1.090037 2.045088 4.483404 3.981111 3.495083 8 H 3.982129 4.051324 1.682085 1.090035 2.129682 9 H 3.413250 4.026743 3.372087 2.133818 1.088683 10 H 2.099091 3.155265 4.410308 3.393142 2.183689 11 C 4.820080 4.229965 1.343711 2.441783 3.653873 12 H 5.545939 4.704020 2.140525 3.451772 4.630090 13 C 2.527226 1.343487 4.040763 4.362882 4.379703 14 H 2.740968 2.136917 4.940142 5.080936 4.975787 15 H 3.549066 2.140254 4.357789 4.975646 5.130192 16 H 5.428387 5.077990 2.137134 2.702545 3.875541 17 S 2.249744 2.998301 2.597599 1.668642 2.090753 18 O 3.000211 4.134159 3.684512 2.385057 2.305804 19 O 1.410000 2.117110 2.996374 2.510209 2.710092 6 7 8 9 10 6 C 0.000000 7 H 2.177882 0.000000 8 H 3.441587 5.070459 0.000000 9 H 2.183684 4.352780 2.493196 0.000000 10 H 1.088683 2.520800 4.304976 2.457308 0.000000 11 C 4.665921 5.817128 1.974009 4.193846 5.637152 12 H 5.526050 6.468178 3.052384 5.192088 6.503225 13 C 3.528646 2.393066 5.319271 5.340802 4.145157 14 H 3.902241 2.173351 6.096517 5.929281 4.369804 15 H 4.439226 3.467796 5.823263 6.062647 5.060954 16 H 5.097301 6.478759 1.830109 4.202295 6.011085 17 S 2.354454 3.193313 2.483535 3.016419 3.327776 18 O 2.676585 3.830946 2.932205 2.812739 3.320323 19 O 2.263656 2.138703 3.493776 3.757083 3.220840 11 12 13 14 15 11 C 0.000000 12 H 1.079928 0.000000 13 C 5.220489 5.493937 0.000000 14 H 6.155224 6.471393 1.079456 0.000000 15 H 5.373850 5.439766 1.079990 1.799981 0.000000 16 H 1.079539 1.799931 6.162182 7.057856 6.395190 17 S 3.623785 4.527487 4.119562 4.533386 4.940081 18 O 4.551619 5.558190 5.280013 5.571726 6.181807 19 O 4.201001 4.923557 3.000464 3.274486 3.901821 16 17 18 19 16 H 0.000000 17 S 3.919316 0.000000 18 O 4.560810 1.404323 0.000000 19 O 4.763027 1.320000 2.445496 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 -1.550026 -0.554895 0.178506 2 6 0 -1.673857 1.035015 0.255439 3 6 0 1.217604 1.566217 0.085972 4 6 0 1.248920 0.132655 0.424971 5 6 0 0.630958 -0.641102 1.337722 6 6 0 -0.793834 -0.930479 1.225531 7 1 0 -2.608490 -0.770233 0.032001 8 1 0 2.313161 0.357456 0.495924 9 1 0 1.163678 -1.074294 2.182580 10 1 0 -1.237322 -1.561955 1.993507 11 6 0 2.365521 2.243889 -0.083159 12 1 0 2.410331 3.293781 -0.332089 13 6 0 -2.815176 1.605754 -0.164808 14 1 0 -3.653802 1.044685 -0.548388 15 1 0 -2.990816 2.671324 -0.155414 16 1 0 3.341491 1.793317 0.016195 17 16 0 0.489255 -0.785259 -0.743236 18 8 0 0.963581 -2.071739 -0.439740 19 8 0 -0.756953 -0.419794 -0.979458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4071490 1.1259079 0.8009905 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.929125493776 -1.048599228613 0.337328231220 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 -3.163131490944 1.955895408267 0.482709849011 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 2.300937643745 2.959721961035 0.162463628731 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 2.360117387808 0.250682347059 0.803079627113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.192338000241 -1.211506408636 2.527928443565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.500128974391 -1.758351253837 2.315918802300 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 H7 Shell 7 S 6 bf 25 - 25 -4.929332191729 -1.455528789683 0.060473827361 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 H8 Shell 8 S 6 bf 26 - 26 4.371240060921 0.675494272033 0.937161365724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.199032626591 -2.030120606055 4.124478218027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.338199550659 -2.951667794181 3.767182706329 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 C11 Shell 11 SP 6 bf 29 - 32 4.470187223186 4.240336452255 -0.157148666125 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 33 - 33 4.554865468037 6.224343321217 -0.627557574372 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 C13 Shell 13 SP 6 bf 34 - 37 -5.319911330285 3.034435014652 -0.311441963549 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 H14 Shell 14 S 6 bf 38 - 38 -6.904685128943 1.974169397579 -1.036303028029 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 H15 Shell 15 S 6 bf 39 - 39 -5.651823044612 5.048071439979 -0.293689816290 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 H16 Shell 16 S 6 bf 40 - 40 6.314503317282 3.388877661517 0.030603447967 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 S17 Shell 17 SPD 6 bf 41 - 49 0.924558741033 -1.483925051187 -1.404512955470 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 O18 Shell 18 SP 6 bf 50 - 53 1.820903337977 -3.915019160508 -0.830988609584 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 O19 Shell 19 SP 6 bf 54 - 57 -1.430433238842 -0.793296319056 -1.850907587015 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 352.3227323861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.488878766531 A.U. after 37 cycles NFock= 36 Conv=0.42D-08 -V/T= 1.0141 ********************************************************************** 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 -- -1.35461 -1.18167 -1.08728 -1.05647 -0.98490 Alpha occ. eigenvalues -- -0.93104 -0.85044 -0.82138 -0.74471 -0.69620 Alpha occ. eigenvalues -- -0.68891 -0.63451 -0.61994 -0.60782 -0.57421 Alpha occ. eigenvalues -- -0.56027 -0.53475 -0.52678 -0.51654 -0.49192 Alpha occ. eigenvalues -- -0.47268 -0.46123 -0.44265 -0.43301 -0.38784 Alpha occ. eigenvalues -- -0.37939 -0.34938 -0.28922 -0.28267 Alpha virt. eigenvalues -- -0.09263 -0.00611 0.01113 0.03247 0.04165 Alpha virt. eigenvalues -- 0.06550 0.08957 0.10888 0.12153 0.13736 Alpha virt. eigenvalues -- 0.14383 0.15320 0.17174 0.18805 0.19651 Alpha virt. eigenvalues -- 0.19720 0.20664 0.21026 0.21266 0.22019 Alpha virt. eigenvalues -- 0.22180 0.23218 0.24140 0.32649 0.33449 Alpha virt. eigenvalues -- 0.34502 0.35936 0.37274 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.35461 -1.18167 -1.08728 -1.05647 -0.98490 1 1 C 1S 0.21741 0.11409 -0.23924 0.44721 0.18523 2 1PX 0.15486 0.03538 -0.02544 0.01148 -0.09286 3 1PY 0.00136 0.02897 -0.04220 0.02501 0.08164 4 1PZ -0.06799 -0.11410 -0.06192 0.08598 -0.07927 5 2 C 1S 0.05588 0.04996 -0.14750 0.25233 0.28385 6 1PX 0.02824 -0.00065 0.00049 -0.04733 -0.11455 7 1PY -0.05258 -0.03148 0.06614 -0.10330 -0.01306 8 1PZ -0.01052 -0.02258 0.00664 -0.01296 -0.05514 9 3 C 1S 0.04994 -0.10604 -0.28497 -0.29432 0.29595 10 1PX -0.01060 -0.02443 -0.06785 -0.10255 0.15489 11 1PY -0.04719 0.06311 0.08547 0.04980 0.06588 12 1PZ 0.00139 -0.01353 -0.02564 -0.00212 -0.02199 13 4 C 1S 0.19800 -0.31406 -0.37237 -0.23507 -0.06421 14 1PX -0.08910 0.02539 0.01023 -0.07544 0.14004 15 1PY -0.07174 0.08803 -0.06743 -0.11463 0.18006 16 1PZ -0.03512 0.00328 -0.05324 0.05358 -0.09445 17 5 C 1S 0.17734 -0.24454 -0.27544 0.06676 -0.32778 18 1PX -0.03157 -0.03965 0.00555 -0.12519 0.03516 19 1PY 0.01276 -0.01997 -0.07927 -0.06016 0.00136 20 1PZ -0.10641 0.10458 0.05666 0.01582 0.02813 21 6 C 1S 0.16640 -0.06536 -0.23419 0.34544 -0.15408 22 1PX 0.04326 -0.08066 -0.01493 -0.07415 -0.14738 23 1PY 0.03150 0.00247 -0.05958 0.03914 0.00582 24 1PZ -0.10223 -0.01620 0.04840 -0.10139 -0.04719 25 7 H 1S 0.04200 0.03989 -0.08926 0.18977 0.13157 26 8 H 1S 0.04709 -0.12548 -0.18768 -0.16901 0.08532 27 9 H 1S 0.03713 -0.07781 -0.08935 0.01858 -0.12592 28 10 H 1S 0.03166 -0.02062 -0.07268 0.12527 -0.05708 29 11 C 1S 0.00829 -0.05484 -0.19061 -0.24397 0.37838 30 1PX -0.00478 0.01536 0.05386 0.06210 -0.07398 31 1PY -0.01108 0.03324 0.07666 0.08088 -0.06833 32 1PZ 0.00126 -0.00808 -0.02006 -0.01761 0.01532 33 12 H 1S 0.00013 -0.01089 -0.05170 -0.07322 0.13885 34 13 C 1S 0.00533 0.02301 -0.07108 0.15983 0.30105 35 1PX 0.00718 0.01094 -0.02844 0.05036 0.06893 36 1PY -0.00970 -0.01365 0.03274 -0.06314 -0.06502 37 1PZ -0.00075 -0.00087 -0.00883 0.01897 0.02134 38 14 H 1S 0.00406 0.01153 -0.03208 0.07338 0.13120 39 15 H 1S -0.00072 0.00443 -0.01742 0.04321 0.10429 40 16 H 1S 0.00588 -0.02986 -0.08755 -0.10863 0.16096 41 17 S 1S 0.52612 -0.24663 0.21011 -0.11413 0.00682 42 1PX -0.21891 -0.30623 -0.03077 0.03946 0.04211 43 1PY 0.01531 0.19739 -0.26255 -0.15011 -0.13614 44 1PZ 0.11035 -0.18887 -0.10884 0.08160 -0.05547 45 1D 0 -0.04391 -0.01318 -0.04678 0.01203 -0.03174 46 1D+1 0.02191 -0.00483 0.01944 -0.03711 -0.00761 47 1D-1 -0.00222 0.00392 -0.03395 -0.00528 -0.01252 48 1D+2 0.04465 0.07646 -0.01377 -0.03124 -0.02515 49 1D-2 -0.04651 -0.00261 -0.05053 0.00699 -0.01637 50 18 O 1S 0.15190 -0.44096 0.43628 0.15684 0.29226 51 1PX -0.07226 0.04572 -0.07817 -0.02580 -0.02416 52 1PY 0.13342 -0.21874 0.14812 0.02440 0.05237 53 1PZ -0.00224 0.00906 -0.07677 0.00963 -0.05557 54 19 O 1S 0.55874 0.49876 0.11649 -0.17422 0.05746 55 1PX 0.17365 -0.00219 0.12347 -0.21014 -0.12526 56 1PY -0.07908 -0.00489 -0.08946 0.00227 0.00139 57 1PZ 0.16980 0.04782 -0.09985 0.15292 0.03953 6 7 8 9 10 O O O O O Eigenvalues -- -0.93104 -0.85044 -0.82138 -0.74471 -0.69620 1 1 C 1S -0.19919 -0.20645 -0.09958 -0.03222 -0.12467 2 1PX -0.09763 0.04115 0.03187 -0.01894 0.04154 3 1PY 0.13390 -0.08129 0.05379 -0.12120 0.36167 4 1PZ -0.07916 0.21832 -0.28632 0.09638 0.08298 5 2 C 1S 0.32119 0.03934 -0.02885 -0.08525 0.41178 6 1PX -0.19102 -0.11230 -0.00734 -0.03325 0.08518 7 1PY 0.13023 0.15267 0.02039 0.06454 -0.08155 8 1PZ -0.08026 0.01152 -0.05035 0.01772 0.00118 9 3 C 1S -0.14341 0.01404 -0.06964 0.22344 0.15991 10 1PX -0.11709 0.09184 0.06183 -0.03000 -0.06235 11 1PY -0.11324 0.18626 0.10765 -0.19601 0.02286 12 1PZ 0.02193 -0.04227 0.03117 0.07853 -0.01944 13 4 C 1S 0.17695 -0.25170 -0.02850 0.10559 -0.09435 14 1PX -0.04956 -0.05494 0.02720 0.17483 -0.12463 15 1PY -0.09215 -0.04771 -0.11047 0.33184 0.11487 16 1PZ 0.01165 0.03749 0.29427 0.05419 -0.04362 17 5 C 1S 0.08251 0.18336 0.39784 0.00977 0.05575 18 1PX 0.12251 -0.18381 0.09902 -0.05900 -0.15174 19 1PY 0.05924 -0.12114 -0.02796 -0.00360 -0.00253 20 1PZ -0.05421 0.11304 0.11294 0.16026 0.08531 21 6 C 1S -0.26495 0.32826 -0.10955 0.24633 0.03713 22 1PX 0.08612 0.10417 0.23517 -0.07491 0.12964 23 1PY 0.01868 -0.05557 -0.01127 -0.08428 0.12423 24 1PZ 0.06109 0.12657 0.09623 0.13943 0.12811 25 7 H 1S -0.03249 -0.10673 -0.04720 0.00858 -0.14370 26 8 H 1S 0.01893 -0.11699 0.01508 0.16658 -0.10779 27 9 H 1S 0.03205 0.10963 0.26124 0.06583 0.02437 28 10 H 1S -0.11906 0.19127 -0.05680 0.21825 -0.00043 29 11 C 1S -0.29648 0.30665 0.14328 -0.31515 -0.02798 30 1PX 0.04089 -0.00116 0.03462 -0.14633 -0.12000 31 1PY 0.01647 0.05200 0.03916 -0.19325 -0.01004 32 1PZ -0.00550 -0.01233 0.00873 0.05951 -0.00342 33 12 H 1S -0.12700 0.17027 0.08692 -0.26728 -0.02207 34 13 C 1S 0.51577 0.28776 0.01753 0.08593 -0.21392 35 1PX 0.08589 -0.00253 -0.00103 -0.05465 0.29792 36 1PY -0.04103 0.03909 0.00506 0.04471 -0.14633 37 1PZ 0.02886 0.01658 -0.01694 -0.00910 0.09820 38 14 H 1S 0.21399 0.12102 0.00984 0.05536 -0.22179 39 15 H 1S 0.21271 0.15453 0.01061 0.07069 -0.21599 40 16 H 1S -0.12326 0.12961 0.07804 -0.17686 -0.07954 41 17 S 1S 0.09543 0.07247 -0.31727 -0.17027 -0.01907 42 1PX 0.03839 -0.13100 -0.01421 -0.06529 0.01929 43 1PY 0.11460 -0.02133 -0.15780 -0.08387 0.09721 44 1PZ 0.01148 -0.09731 0.03949 -0.15662 -0.05285 45 1D 0 0.01005 0.00091 0.00453 -0.02575 -0.01120 46 1D+1 0.02319 0.01862 -0.00675 0.01976 0.00028 47 1D-1 0.00906 -0.01866 -0.01382 -0.01400 -0.01353 48 1D+2 0.00547 0.02286 -0.00477 0.00180 -0.03676 49 1D-2 -0.00089 -0.01544 -0.00854 -0.01010 -0.05979 50 18 O 1S -0.11861 -0.09551 0.25250 0.25298 0.17471 51 1PX 0.02916 -0.04288 0.01236 0.00166 0.04794 52 1PY 0.01332 -0.00481 -0.06828 -0.11704 -0.04891 53 1PZ 0.01261 -0.01071 0.04572 -0.05816 -0.02061 54 19 O 1S 0.01736 -0.06069 0.29655 0.17931 0.03731 55 1PX 0.08504 0.30280 -0.34912 -0.00624 0.12095 56 1PY 0.07205 -0.07672 0.00700 -0.06972 0.34316 57 1PZ -0.07917 -0.17442 0.02261 -0.20133 -0.06495 11 12 13 14 15 O O O O O Eigenvalues -- -0.68891 -0.63451 -0.61994 -0.60782 -0.57421 1 1 C 1S -0.15405 -0.08717 -0.00427 -0.08483 0.06693 2 1PX 0.38990 0.17715 0.23926 0.13372 0.07672 3 1PY -0.02073 0.05977 -0.01989 -0.02149 0.21343 4 1PZ -0.13593 0.10874 0.19152 -0.19271 0.03460 5 2 C 1S -0.10852 -0.02628 0.16991 0.18188 -0.09265 6 1PX 0.06073 0.03787 -0.00492 -0.06533 0.10840 7 1PY 0.11707 0.00702 0.09743 0.13859 -0.24431 8 1PZ -0.03923 -0.01072 0.07439 -0.04590 0.00180 9 3 C 1S 0.21206 -0.31492 -0.07576 -0.09911 -0.04848 10 1PX -0.04571 -0.01835 0.00386 0.08155 0.08803 11 1PY 0.01299 -0.19575 -0.04780 -0.09005 -0.04501 12 1PZ -0.02834 0.01675 0.12514 -0.01683 0.00283 13 4 C 1S -0.07545 0.13035 0.04160 -0.04065 -0.14582 14 1PX -0.17288 0.13642 0.07695 0.30308 0.20041 15 1PY 0.12791 -0.03418 0.09418 0.02285 0.10153 16 1PZ -0.14143 -0.10387 0.33917 -0.18774 -0.02462 17 5 C 1S -0.09980 -0.15596 0.00618 -0.05379 0.07596 18 1PX -0.24859 -0.06866 0.11313 -0.06541 0.05104 19 1PY -0.01769 0.03530 0.19417 -0.24073 -0.14525 20 1PZ -0.11917 -0.09829 -0.05304 0.14107 0.32984 21 6 C 1S 0.04865 0.17352 -0.06664 0.06282 -0.09513 22 1PX 0.19540 -0.10428 -0.07209 0.10032 0.06957 23 1PY 0.02790 -0.01967 0.17590 -0.16966 0.14197 24 1PZ -0.10460 0.05367 -0.26542 0.11347 -0.05166 25 7 H 1S -0.28820 -0.17073 -0.17608 -0.11503 -0.03769 26 8 H 1S -0.13510 0.15303 0.09888 0.17970 0.09068 27 9 H 1S -0.17392 -0.15506 -0.04093 0.08563 0.26865 28 10 H 1S -0.07947 0.14122 -0.20053 0.12186 -0.14467 29 11 C 1S -0.05284 0.07290 0.00076 -0.04420 -0.02999 30 1PX -0.17583 0.44416 0.13535 0.14444 0.09013 31 1PY -0.03652 0.05117 -0.02063 -0.16914 -0.19903 32 1PZ -0.00049 -0.02876 0.05896 0.02278 0.04336 33 12 H 1S -0.05156 0.08583 -0.01606 -0.12582 -0.14667 34 13 C 1S 0.15976 0.04889 -0.01129 -0.05449 0.03416 35 1PX -0.09061 -0.03482 0.18392 0.30272 -0.32128 36 1PY 0.16265 0.07971 0.04959 -0.03389 -0.04827 37 1PZ -0.05365 -0.02093 0.11094 0.10435 -0.14467 38 14 H 1S 0.07559 0.01533 -0.14314 -0.19513 0.23142 39 15 H 1S 0.18017 0.07672 0.00486 -0.08232 0.02417 40 16 H 1S -0.11853 0.28284 0.09162 0.11504 0.09855 41 17 S 1S -0.10111 -0.11518 -0.14448 0.11378 0.07473 42 1PX 0.00265 0.11523 -0.26665 0.06047 -0.03653 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0.00000 1.16703 38 14 H 1S 0.00000 0.00000 0.81493 39 15 H 1S 0.00000 0.00000 0.00000 0.81800 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81970 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.68126 42 1PX 0.00000 0.72095 43 1PY 0.00000 0.00000 0.76154 44 1PZ 0.00000 0.00000 0.00000 0.87628 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08034 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.04977 47 1D-1 0.00000 0.06674 48 1D+2 0.00000 0.00000 0.11549 49 1D-2 0.00000 0.00000 0.00000 0.15843 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85796 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.64686 52 1PY 0.00000 1.47241 53 1PZ 0.00000 0.00000 1.77606 54 19 O 1S 0.00000 0.00000 0.00000 1.78772 55 1PX 0.00000 0.00000 0.00000 0.00000 1.38873 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.73114 57 1PZ 0.00000 1.50002 Gross orbital populations: 1 1 1 C 1S 1.08410 2 1PX 1.04439 3 1PY 1.02922 4 1PZ 0.91032 5 2 C 1S 1.30831 6 1PX 0.90783 7 1PY 0.81836 8 1PZ 0.82777 9 3 C 1S 1.25068 10 1PX 0.93116 11 1PY 0.80461 12 1PZ 0.82394 13 4 C 1S 1.07482 14 1PX 1.21437 15 1PY 1.12038 16 1PZ 1.24470 17 5 C 1S 1.08665 18 1PX 0.96781 19 1PY 0.97812 20 1PZ 1.01405 21 6 C 1S 1.10058 22 1PX 1.01089 23 1PY 1.15179 24 1PZ 1.10107 25 7 H 1S 0.81430 26 8 H 1S 0.73026 27 9 H 1S 0.82886 28 10 H 1S 0.81691 29 11 C 1S 1.12299 30 1PX 1.04671 31 1PY 1.16430 32 1PZ 1.20028 33 12 H 1S 0.81102 34 13 C 1S 1.12363 35 1PX 1.08072 36 1PY 1.16276 37 1PZ 1.16703 38 14 H 1S 0.81493 39 15 H 1S 0.81800 40 16 H 1S 0.81970 41 17 S 1S 1.68126 42 1PX 0.72095 43 1PY 0.76154 44 1PZ 0.87628 45 1D 0 0.08034 46 1D+1 0.04977 47 1D-1 0.06674 48 1D+2 0.11549 49 1D-2 0.15843 50 18 O 1S 1.85796 51 1PX 1.64686 52 1PY 1.47241 53 1PZ 1.77606 54 19 O 1S 1.78772 55 1PX 1.38873 56 1PY 1.73114 57 1PZ 1.50002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.862267 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810382 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.654269 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.046629 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.364321 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.814302 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.730258 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816913 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.534278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811019 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.534133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.814933 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818002 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.819697 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.510790 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.753297 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.407610 Mulliken charges: 1 1 C -0.068036 2 C 0.137733 3 C 0.189618 4 C -0.654269 5 C -0.046629 6 C -0.364321 7 H 0.185698 8 H 0.269742 9 H 0.171137 10 H 0.183087 11 C -0.534278 12 H 0.188981 13 C -0.534133 14 H 0.185067 15 H 0.181998 16 H 0.180303 17 S 1.489210 18 O -0.753297 19 O -0.407610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117662 2 C 0.137733 3 C 0.189618 4 C -0.384527 5 C 0.124508 6 C -0.181234 11 C -0.164994 13 C -0.167069 17 S 1.489210 18 O -0.753297 19 O -0.407610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1321 Y= 1.0341 Z= -0.0699 Tot= 1.0448 N-N= 3.523227323861D+02 E-N=-6.309860381662D+02 KE=-3.475678515953D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.354610 -1.121161 2 O -1.181668 -1.003716 3 O -1.087278 -1.000912 4 O -1.056475 -1.018529 5 O -0.984903 -0.956631 6 O -0.931043 -0.931114 7 O -0.850437 -0.813449 8 O -0.821379 -0.733739 9 O -0.744715 -0.707332 10 O -0.696196 -0.661092 11 O -0.688910 -0.633971 12 O -0.634508 -0.590625 13 O -0.619942 -0.536382 14 O -0.607816 -0.544370 15 O -0.574214 -0.521278 16 O -0.560273 -0.509122 17 O -0.534750 -0.420901 18 O -0.526778 -0.504113 19 O -0.516541 -0.519110 20 O -0.491924 -0.442836 21 O -0.472682 -0.375189 22 O -0.461229 -0.402153 23 O -0.442652 -0.377197 24 O -0.433009 -0.313815 25 O -0.387844 -0.376675 26 O -0.379391 -0.377176 27 O -0.349385 -0.358635 28 O -0.289218 -0.273299 29 O -0.282671 -0.353872 30 V -0.092632 -0.364337 31 V -0.006107 -0.273530 32 V 0.011128 -0.181160 33 V 0.032471 -0.200529 34 V 0.041654 -0.245135 35 V 0.065497 -0.181272 36 V 0.089571 -0.109360 37 V 0.108883 -0.206800 38 V 0.121535 -0.199179 39 V 0.137361 -0.106908 40 V 0.143829 -0.181913 41 V 0.153205 -0.205337 42 V 0.171743 -0.214887 43 V 0.188047 -0.257779 44 V 0.196511 -0.239852 45 V 0.197200 -0.165678 46 V 0.206640 -0.235723 47 V 0.210262 -0.235270 48 V 0.212663 -0.187730 49 V 0.220192 -0.238567 50 V 0.221797 -0.251257 51 V 0.232181 -0.243373 52 V 0.241400 -0.250385 53 V 0.326490 -0.112997 54 V 0.334488 -0.119592 55 V 0.345022 -0.112352 56 V 0.359355 -0.062218 57 V 0.372743 -0.037791 Total kinetic energy from orbitals=-3.475678515953D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.078990689 0.099173949 -0.131788332 2 6 -0.021672495 0.053849596 0.004916998 3 6 -0.005872926 -0.003366994 -0.019013642 4 6 -0.072712421 -0.090394236 -0.085309223 5 6 0.143549047 0.125304148 -0.072754767 6 6 0.138116979 -0.113102213 -0.012329709 7 1 0.009231145 0.010489543 0.024107936 8 1 0.041721465 -0.039471808 0.044403421 9 1 0.002512876 -0.000069858 0.002153445 10 1 0.004570793 -0.002326150 0.001100962 11 6 -0.016483882 0.045308654 -0.021387339 12 1 -0.000467808 0.000414490 0.000776916 13 6 0.016553451 -0.053245117 -0.007380657 14 1 0.003276653 0.001023357 -0.002285011 15 1 -0.001637450 -0.000546981 0.001993903 16 1 0.000301264 -0.001613436 -0.001542237 17 16 -0.102163901 -0.194900797 0.201436080 18 8 0.041255109 -0.007192609 0.078239163 19 8 -0.101087210 0.170666463 -0.005337907 ------------------------------------------------------------------- Cartesian Forces: Max 0.201436080 RMS 0.070076595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.215517890 RMS 0.045390260 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00959 0.01575 0.02038 0.02429 0.02463 Eigenvalues --- 0.02833 0.02833 0.02836 0.02836 0.03000 Eigenvalues --- 0.03339 0.03964 0.05051 0.05436 0.06527 Eigenvalues --- 0.07015 0.07700 0.08778 0.09450 0.11892 Eigenvalues --- 0.13816 0.15915 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16343 0.18614 0.19021 Eigenvalues --- 0.21162 0.23921 0.24987 0.31873 0.34409 Eigenvalues --- 0.34808 0.34809 0.34965 0.34965 0.35996 Eigenvalues --- 0.36003 0.36050 0.36060 0.36451 0.40015 Eigenvalues --- 0.49792 0.53161 0.56381 0.56431 1.19607 Eigenvalues --- 1.61885 RFO step: Lambda=-2.80518951D-01 EMin= 9.58802210D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.06919222 RMS(Int)= 0.00169640 Iteration 2 RMS(Cart)= 0.00221229 RMS(Int)= 0.00071008 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00071008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01710 -0.00873 0.00000 -0.01082 -0.01120 3.00589 R2 2.54177 0.17428 0.00000 0.09555 0.09448 2.63625 R3 2.05987 0.01080 0.00000 0.00870 0.00870 2.06857 R4 2.66451 0.12526 0.00000 0.09952 0.09975 2.76427 R5 5.56474 -0.00721 0.00000 -0.03953 -0.03995 5.52479 R6 2.53882 -0.04765 0.00000 -0.02854 -0.02854 2.51028 R7 2.78438 0.05068 0.00000 0.04298 0.04329 2.82767 R8 2.53925 -0.03148 0.00000 -0.01887 -0.01887 2.52038 R9 2.54496 0.16796 0.00000 0.09999 0.09986 2.64481 R10 2.05987 0.03887 0.00000 0.03129 0.03129 2.09116 R11 3.15328 0.15015 0.00000 0.12405 0.12543 3.27871 R12 2.75561 -0.02724 0.00000 -0.03479 -0.03595 2.71965 R13 2.05731 0.00226 0.00000 0.00182 0.00182 2.05913 R14 2.05731 0.00299 0.00000 0.00240 0.00240 2.05972 R15 2.04077 -0.00026 0.00000 -0.00020 -0.00020 2.04057 R16 2.04003 0.00067 0.00000 0.00053 0.00053 2.04057 R17 2.03988 -0.00028 0.00000 -0.00022 -0.00022 2.03966 R18 2.04089 -0.00076 0.00000 -0.00060 -0.00060 2.04028 R19 2.65379 0.08443 0.00000 0.02894 0.02894 2.68272 R20 2.49444 0.21552 0.00000 0.05846 0.05993 2.55437 A1 1.85893 -0.01337 0.00000 -0.00228 -0.00182 1.85711 A2 1.69904 0.00784 0.00000 0.00419 0.00440 1.70344 A3 1.55858 0.01396 0.00000 0.02393 0.02322 1.58180 A4 2.20854 -0.00587 0.00000 -0.01176 -0.01215 2.19639 A5 1.92818 0.02163 0.00000 0.01211 0.01164 1.93982 A6 2.04286 -0.01938 0.00000 -0.01124 -0.01069 2.03216 A7 1.67167 0.01435 0.00000 0.00011 -0.00112 1.67056 A8 2.06447 0.01598 0.00000 0.03096 0.03209 2.09655 A9 2.40315 -0.02504 0.00000 -0.02617 -0.02599 2.37716 A10 1.40212 0.04279 0.00000 0.03403 0.03381 1.43593 A11 2.78489 -0.07630 0.00000 -0.06916 -0.06905 2.71584 A12 2.09611 0.03346 0.00000 0.03512 0.03523 2.13134 A13 2.35347 -0.07087 0.00000 -0.06436 -0.06384 2.28963 A14 1.40511 0.05036 0.00000 0.05204 0.05196 1.45707 A15 1.94385 -0.01239 0.00000 -0.01972 -0.01964 1.92421 A16 2.12043 -0.01149 0.00000 -0.01901 -0.01912 2.10131 A17 1.52031 0.06587 0.00000 0.06873 0.06982 1.59013 A18 2.21869 -0.05365 0.00000 -0.04868 -0.04832 2.17036 A19 2.10624 -0.01186 0.00000 -0.00689 -0.00622 2.10001 A20 2.12945 0.00705 0.00000 0.00474 0.00439 2.13384 A21 2.04750 0.00481 0.00000 0.00216 0.00181 2.04931 A22 2.15772 0.00380 0.00000 -0.00749 -0.00800 2.14971 A23 2.07381 0.00414 0.00000 0.00963 0.00987 2.08368 A24 2.04751 -0.00719 0.00000 -0.00209 -0.00189 2.04562 A25 2.15887 -0.00137 0.00000 -0.00157 -0.00157 2.15730 A26 2.15346 0.00224 0.00000 0.00257 0.00257 2.15603 A27 1.97085 -0.00087 0.00000 -0.00099 -0.00099 1.96986 A28 2.15356 -0.00016 0.00000 -0.00018 -0.00018 2.15338 A29 2.15866 0.00030 0.00000 0.00034 0.00034 2.15900 A30 1.97096 -0.00014 0.00000 -0.00016 -0.00016 1.97080 A31 1.77100 0.04472 0.00000 0.03804 0.03754 1.80853 A32 1.98536 -0.08747 0.00000 -0.07367 -0.07393 1.91143 A33 2.22836 0.00107 0.00000 -0.00864 -0.00848 2.21988 A34 1.93641 0.02318 0.00000 0.04894 0.05157 1.98798 D1 1.03684 0.00364 0.00000 0.01291 0.01294 1.04978 D2 -2.55910 0.00167 0.00000 0.00852 0.00880 -2.55030 D3 -2.94894 -0.00482 0.00000 0.00077 0.00066 -2.94828 D4 -0.26170 -0.00678 0.00000 -0.00362 -0.00347 -0.26517 D5 -0.90359 -0.02204 0.00000 -0.00704 -0.00644 -0.91003 D6 1.78366 -0.02401 0.00000 -0.01143 -0.01058 1.77308 D7 -1.20854 -0.00737 0.00000 -0.01880 -0.01931 -1.22785 D8 2.03361 -0.01604 0.00000 -0.01934 -0.01906 2.01455 D9 3.10794 -0.00221 0.00000 -0.01512 -0.01616 3.09178 D10 0.06690 -0.01089 0.00000 -0.01566 -0.01592 0.05099 D11 0.45948 0.01008 0.00000 0.01109 0.00996 0.46944 D12 -2.58155 0.00140 0.00000 0.01055 0.01021 -2.57135 D13 1.94884 0.00849 0.00000 0.01811 0.01689 1.96573 D14 0.07462 0.01517 0.00000 0.01003 0.00819 0.08281 D15 -2.62575 0.02335 0.00000 0.03446 0.03287 -2.59288 D16 -0.28025 0.00871 0.00000 0.01489 0.01524 -0.26501 D17 2.87935 0.01398 0.00000 0.01572 0.01581 2.89516 D18 -2.81029 -0.01379 0.00000 -0.01065 -0.01023 -2.82051 D19 0.34931 -0.00852 0.00000 -0.00982 -0.00966 0.33965 D20 0.00393 -0.00712 0.00000 -0.00268 -0.00234 0.00158 D21 -3.13714 -0.00849 0.00000 -0.00492 -0.00458 3.14147 D22 2.43968 0.01413 0.00000 0.01416 0.01382 2.45350 D23 -0.70138 0.01276 0.00000 0.01192 0.01158 -0.68980 D24 -0.82397 0.00503 0.00000 -0.00197 -0.00278 -0.82674 D25 -3.01431 0.00245 0.00000 0.00158 0.00202 -3.01229 D26 1.06499 0.04294 0.00000 0.03669 0.03681 1.10181 D27 2.31036 0.00127 0.00000 -0.00380 -0.00457 2.30579 D28 0.12001 -0.00131 0.00000 -0.00025 0.00023 0.12024 D29 -2.08387 0.03918 0.00000 0.03486 0.03502 -2.04884 D30 -0.02067 -0.00407 0.00000 -0.00203 -0.00190 -0.02257 D31 3.12087 -0.00457 0.00000 -0.00286 -0.00273 3.11815 D32 3.14144 0.00249 0.00000 -0.00056 -0.00069 3.14075 D33 -0.00020 0.00198 0.00000 -0.00138 -0.00151 -0.00171 D34 1.22762 -0.00906 0.00000 0.00215 0.00219 1.22981 D35 -1.91398 -0.00715 0.00000 -0.00470 -0.00536 -1.91934 D36 -3.14158 -0.00777 0.00000 0.00332 0.00429 -3.13729 D37 0.00000 -0.00586 0.00000 -0.00353 -0.00325 -0.00325 D38 -0.82617 -0.02997 0.00000 -0.01403 -0.01194 -0.83810 D39 2.31542 -0.02805 0.00000 -0.02088 -0.01948 2.29593 D40 2.85626 0.02338 0.00000 0.01281 0.01252 2.86878 D41 -0.97626 -0.00768 0.00000 -0.02621 -0.02568 -1.00194 D42 -1.02536 -0.02654 0.00000 -0.03084 -0.02996 -1.05531 D43 1.42531 -0.05760 0.00000 -0.06987 -0.06816 1.35715 D44 1.21128 -0.00986 0.00000 -0.01912 -0.01913 1.19215 D45 -2.62123 -0.04092 0.00000 -0.05814 -0.05734 -2.67857 D46 0.09913 -0.02230 0.00000 -0.01975 -0.01948 0.07964 D47 3.14156 -0.01315 0.00000 -0.01858 -0.01908 3.12248 D48 -3.04246 -0.02412 0.00000 -0.01321 -0.01229 -3.05475 D49 -0.00002 -0.01497 0.00000 -0.01204 -0.01189 -0.01191 D50 -1.07029 0.05976 0.00000 0.07149 0.06960 -1.00069 D51 1.16204 0.02210 0.00000 0.02936 0.02997 1.19201 Item Value Threshold Converged? Maximum Force 0.215518 0.000450 NO RMS Force 0.045390 0.000300 NO Maximum Displacement 0.316967 0.001800 NO RMS Displacement 0.069357 0.001200 NO Predicted change in Energy=-1.218296D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530691 2.502868 0.191877 2 6 0 0.704816 2.294557 -1.151517 3 6 0 0.425962 -0.602598 -0.875622 4 6 0 1.509650 -0.407382 0.137562 5 6 0 2.710041 0.309664 0.076612 6 6 0 2.696682 1.748667 0.058508 7 1 0 1.474670 3.595464 0.228308 8 1 0 1.518661 -1.513790 0.155646 9 1 0 3.681294 -0.183477 0.048199 10 1 0 3.661113 2.255622 0.028977 11 6 0 -0.078227 -1.806101 -1.151660 12 1 0 -0.860287 -1.974404 -1.876966 13 6 0 -0.030145 3.286057 -1.642805 14 1 0 -0.105891 4.256542 -1.176549 15 1 0 -0.612336 3.208241 -2.548724 16 1 0 0.253429 -2.715732 -0.673551 17 16 0 0.941791 0.588483 1.439896 18 8 0 1.903247 0.380596 2.463493 19 8 0 0.513977 1.773080 0.949143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590651 0.000000 3 C 3.464664 2.923591 0.000000 4 C 2.910833 3.099993 1.496339 0.000000 5 C 2.492849 3.077179 2.637421 1.399575 0.000000 6 C 1.395042 2.393677 3.399591 2.462487 1.439179 7 H 1.094638 2.046693 4.465666 4.004027 3.513635 8 H 4.016840 4.107862 1.757207 1.106593 2.179592 9 H 3.444152 4.054552 3.409735 2.184985 1.089645 10 H 2.150899 3.183517 4.410660 3.425226 2.166462 11 C 4.791755 4.174752 1.333725 2.477875 3.709388 12 H 5.481136 4.604330 2.130488 3.482884 4.666978 13 C 2.532913 1.328383 3.989767 4.379745 4.395899 14 H 2.761586 2.123030 4.897414 5.107743 5.007767 15 H 3.549789 2.126474 4.289502 4.979125 5.131504 16 H 5.441888 5.053237 2.129774 2.750359 3.968717 17 S 2.359920 3.111634 2.654501 1.735016 2.250109 18 O 3.130986 4.262368 3.781366 2.487123 2.520545 19 O 1.462788 2.172817 2.996892 2.530700 2.779495 6 7 8 9 10 6 C 0.000000 7 H 2.220992 0.000000 8 H 3.469985 5.109961 0.000000 9 H 2.168581 4.379728 2.541311 0.000000 10 H 1.089955 2.572051 4.337582 2.439258 0.000000 11 C 4.669155 5.787289 2.084358 4.266916 5.645721 12 H 5.500850 6.395908 3.162763 5.247822 6.478333 13 C 3.562811 2.421005 5.354602 5.354618 4.181153 14 H 3.958436 2.215586 6.140899 5.962930 4.432527 15 H 4.458432 3.495346 5.844001 6.056650 5.080787 16 H 5.141620 6.491223 1.932109 4.322441 6.067966 17 S 2.516725 3.285398 2.530144 3.168220 3.487801 18 O 2.878387 3.938922 3.010442 3.051765 3.540153 19 O 2.357547 2.182571 3.527399 3.830367 3.314215 11 12 13 14 15 11 C 0.000000 12 H 1.079821 0.000000 13 C 5.116015 5.330705 0.000000 14 H 6.062757 6.315409 1.079340 0.000000 15 H 5.232656 5.231879 1.079671 1.799523 0.000000 16 H 1.079821 1.799483 6.086159 6.999623 6.273698 17 S 3.672959 4.562614 4.210060 4.625805 5.018718 18 O 4.666606 5.658863 5.389006 5.684144 6.280609 19 O 4.192209 4.890719 3.050142 3.327219 3.945040 16 17 18 19 16 H 0.000000 17 S 3.982252 0.000000 18 O 4.706399 1.419636 0.000000 19 O 4.780215 1.351715 2.482406 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 -1.518807 -0.660810 0.201752 2 6 0 -1.780946 0.908092 0.202470 3 6 0 1.037612 1.674305 0.075837 4 6 0 1.235454 0.243254 0.465684 5 6 0 0.629473 -0.533357 1.459904 6 6 0 -0.747507 -0.931899 1.332128 7 1 0 -2.553176 -0.980337 0.039836 8 1 0 2.295300 0.546968 0.560718 9 1 0 1.167605 -0.865314 2.347341 10 1 0 -1.162797 -1.551354 2.126994 11 6 0 2.062825 2.507249 -0.108463 12 1 0 1.947897 3.543253 -0.390418 13 6 0 -2.927967 1.392566 -0.260377 14 1 0 -3.721128 0.771998 -0.648663 15 1 0 -3.166418 2.445242 -0.286948 16 1 0 3.096105 2.216643 0.009409 17 16 0 0.625198 -0.806588 -0.773550 18 8 0 1.200379 -2.065609 -0.458276 19 8 0 -0.681300 -0.536652 -0.991108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3161566 1.1018274 0.7872242 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9157725999 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998755 0.014371 0.008849 -0.046941 Ang= 5.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.373453852791 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 1.0108 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 -0.067728098 0.034841121 -0.109567876 2 6 -0.009612348 0.032105128 0.019896776 3 6 0.013985553 0.008313108 -0.000376320 4 6 -0.038900318 -0.049764067 -0.062791257 5 6 0.066940653 0.097797570 -0.049655665 6 6 0.074999602 -0.090455642 0.002716305 7 1 0.010100060 0.004866888 0.024832193 8 1 0.034757493 -0.020721731 0.036853851 9 1 -0.001800220 -0.001614103 0.001747298 10 1 0.000008169 -0.000164701 0.000662695 11 6 -0.011345148 0.041055019 -0.016425997 12 1 -0.000605072 -0.000060350 0.000067160 13 6 0.010703252 -0.040568700 -0.010296353 14 1 0.001923993 0.001917696 -0.001490781 15 1 -0.002107763 -0.000174089 0.000996386 16 1 -0.000261480 -0.001274370 -0.000558539 17 16 -0.067250589 -0.171287823 0.150519082 18 8 0.030102127 -0.004274007 0.041961024 19 8 -0.043909867 0.159463053 -0.029089980 ------------------------------------------------------------------- Cartesian Forces: Max 0.171287823 RMS 0.051804183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175990137 RMS 0.030249733 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-01 DEPred=-1.22D-01 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0168D+00 Trust test= 9.47D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13677121 RMS(Int)= 0.00758134 Iteration 2 RMS(Cart)= 0.00907205 RMS(Int)= 0.00408183 Iteration 3 RMS(Cart)= 0.00007097 RMS(Int)= 0.00408154 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00408154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00589 -0.02014 -0.02241 0.00000 -0.02431 2.98158 R2 2.63625 0.09383 0.18895 0.00000 0.18334 2.81958 R3 2.06857 0.00517 0.01739 0.00000 0.01739 2.08596 R4 2.76427 0.05510 0.19951 0.00000 0.20049 2.96476 R5 5.52479 -0.02008 -0.07990 0.00000 -0.08180 5.44298 R6 2.51028 -0.03081 -0.05709 0.00000 -0.05709 2.45319 R7 2.82767 0.01824 0.08658 0.00000 0.08810 2.91577 R8 2.52038 -0.02772 -0.03774 0.00000 -0.03774 2.48264 R9 2.64481 0.08204 0.19971 0.00000 0.19932 2.84413 R10 2.09116 0.02160 0.06258 0.00000 0.06258 2.15374 R11 3.27871 0.08654 0.25086 0.00000 0.25722 3.53592 R12 2.71965 -0.03983 -0.07191 0.00000 -0.07784 2.64181 R13 2.05913 -0.00092 0.00364 0.00000 0.00364 2.06277 R14 2.05972 -0.00009 0.00481 0.00000 0.00481 2.06453 R15 2.04057 0.00040 -0.00041 0.00000 -0.00041 2.04016 R16 2.04057 0.00075 0.00106 0.00000 0.00106 2.04163 R17 2.03966 0.00095 -0.00044 0.00000 -0.00044 2.03922 R18 2.04028 0.00031 -0.00120 0.00000 -0.00120 2.03908 R19 2.68272 0.05127 0.05787 0.00000 0.05787 2.74060 R20 2.55437 0.17599 0.11987 0.00000 0.12691 2.68128 A1 1.85711 -0.00884 -0.00365 0.00000 -0.00098 1.85613 A2 1.70344 0.00835 0.00880 0.00000 0.01020 1.71364 A3 1.58180 0.01562 0.04645 0.00000 0.04210 1.62390 A4 2.19639 -0.00359 -0.02430 0.00000 -0.02662 2.16977 A5 1.93982 0.01166 0.02328 0.00000 0.02014 1.95996 A6 2.03216 -0.01538 -0.02139 0.00000 -0.01782 2.01434 A7 1.67056 0.00251 -0.00223 0.00000 -0.00947 1.66109 A8 2.09655 0.02101 0.06417 0.00000 0.07035 2.16690 A9 2.37716 -0.01812 -0.05197 0.00000 -0.05066 2.32650 A10 1.43593 0.03100 0.06762 0.00000 0.06593 1.50185 A11 2.71584 -0.06137 -0.13811 0.00000 -0.13725 2.57859 A12 2.13134 0.03031 0.07045 0.00000 0.07130 2.20264 A13 2.28963 -0.05073 -0.12768 0.00000 -0.12340 2.16624 A14 1.45707 0.03820 0.10392 0.00000 0.10290 1.55997 A15 1.92421 -0.00189 -0.03929 0.00000 -0.03882 1.88539 A16 2.10131 -0.00754 -0.03825 0.00000 -0.03879 2.06252 A17 1.59013 0.04229 0.13964 0.00000 0.14456 1.73470 A18 2.17036 -0.03931 -0.09665 0.00000 -0.09350 2.07686 A19 2.10001 -0.00181 -0.01245 0.00000 -0.00948 2.09053 A20 2.13384 -0.00160 0.00879 0.00000 0.00729 2.14113 A21 2.04931 0.00341 0.00361 0.00000 0.00192 2.05123 A22 2.14971 0.00779 -0.01601 0.00000 -0.01898 2.13073 A23 2.08368 -0.00233 0.01975 0.00000 0.02113 2.10481 A24 2.04562 -0.00493 -0.00377 0.00000 -0.00260 2.04303 A25 2.15730 -0.00070 -0.00315 0.00000 -0.00315 2.15415 A26 2.15603 0.00152 0.00514 0.00000 0.00514 2.16117 A27 1.96986 -0.00082 -0.00199 0.00000 -0.00199 1.96787 A28 2.15338 0.00024 -0.00036 0.00000 -0.00037 2.15301 A29 2.15900 0.00048 0.00068 0.00000 0.00068 2.15968 A30 1.97080 -0.00073 -0.00032 0.00000 -0.00032 1.97048 A31 1.80853 0.01932 0.07507 0.00000 0.07229 1.88082 A32 1.91143 -0.06297 -0.14786 0.00000 -0.14809 1.76334 A33 2.21988 0.00366 -0.01695 0.00000 -0.01459 2.20530 A34 1.98798 0.01637 0.10314 0.00000 0.11580 2.10378 D1 1.04978 -0.00325 0.02588 0.00000 0.02618 1.07596 D2 -2.55030 -0.00293 0.01760 0.00000 0.01905 -2.53125 D3 -2.94828 -0.00689 0.00133 0.00000 0.00087 -2.94741 D4 -0.26517 -0.00657 -0.00694 0.00000 -0.00626 -0.27143 D5 -0.91003 -0.01937 -0.01289 0.00000 -0.00896 -0.91899 D6 1.77308 -0.01904 -0.02116 0.00000 -0.01609 1.75699 D7 -1.22785 -0.00638 -0.03861 0.00000 -0.04166 -1.26951 D8 2.01455 -0.01257 -0.03813 0.00000 -0.03631 1.97823 D9 3.09178 -0.00769 -0.03232 0.00000 -0.03855 3.05323 D10 0.05099 -0.01389 -0.03183 0.00000 -0.03320 0.01779 D11 0.46944 0.01148 0.01993 0.00000 0.01290 0.48234 D12 -2.57135 0.00528 0.02041 0.00000 0.01825 -2.55310 D13 1.96573 0.00176 0.03377 0.00000 0.02607 1.99180 D14 0.08281 0.00332 0.01638 0.00000 0.00565 0.08846 D15 -2.59288 0.01764 0.06573 0.00000 0.05642 -2.53647 D16 -0.26501 0.00651 0.03048 0.00000 0.03218 -0.23283 D17 2.89516 0.01251 0.03162 0.00000 0.03184 2.92700 D18 -2.82051 -0.01456 -0.02046 0.00000 -0.01814 -2.83865 D19 0.33965 -0.00857 -0.01932 0.00000 -0.01848 0.32118 D20 0.00158 -0.00569 -0.00469 0.00000 -0.00255 -0.00097 D21 3.14147 -0.00626 -0.00917 0.00000 -0.00703 3.13443 D22 2.45350 0.01064 0.02765 0.00000 0.02551 2.47902 D23 -0.68980 0.01007 0.02317 0.00000 0.02103 -0.66877 D24 -0.82674 0.00722 -0.00556 0.00000 -0.01066 -0.83740 D25 -3.01229 0.00428 0.00404 0.00000 0.00609 -3.00620 D26 1.10181 0.03256 0.07362 0.00000 0.07353 1.17534 D27 2.30579 0.00290 -0.00914 0.00000 -0.01366 2.29213 D28 0.12024 -0.00004 0.00046 0.00000 0.00309 0.12333 D29 -2.04884 0.02824 0.07005 0.00000 0.07053 -1.97831 D30 -0.02257 -0.00415 -0.00380 0.00000 -0.00300 -0.02557 D31 3.11815 -0.00408 -0.00545 0.00000 -0.00465 3.11350 D32 3.14075 0.00337 -0.00138 0.00000 -0.00218 3.13857 D33 -0.00171 0.00344 -0.00303 0.00000 -0.00383 -0.00555 D34 1.22981 -0.00765 0.00438 0.00000 0.00474 1.23455 D35 -1.91934 -0.00728 -0.01071 0.00000 -0.01465 -1.93399 D36 -3.13729 -0.00172 0.00858 0.00000 0.01492 -3.12238 D37 -0.00325 -0.00134 -0.00651 0.00000 -0.00447 -0.00773 D38 -0.83810 -0.02231 -0.02387 0.00000 -0.01122 -0.84932 D39 2.29593 -0.02194 -0.03897 0.00000 -0.03061 2.26532 D40 2.86878 0.02205 0.02505 0.00000 0.02392 2.89270 D41 -1.00194 -0.00554 -0.05137 0.00000 -0.04707 -1.04901 D42 -1.05531 -0.01348 -0.05991 0.00000 -0.05462 -1.10994 D43 1.35715 -0.04107 -0.13633 0.00000 -0.12561 1.23154 D44 1.19215 -0.00840 -0.03826 0.00000 -0.03836 1.15379 D45 -2.67857 -0.03599 -0.11467 0.00000 -0.10935 -2.78792 D46 0.07964 -0.01729 -0.03897 0.00000 -0.03726 0.04238 D47 3.12248 -0.01110 -0.03816 0.00000 -0.04110 3.08138 D48 -3.05475 -0.01763 -0.02459 0.00000 -0.01889 -3.07364 D49 -0.01191 -0.01144 -0.02378 0.00000 -0.02272 -0.03463 D50 -1.00069 0.04305 0.13921 0.00000 0.12753 -0.87316 D51 1.19201 0.00261 0.05994 0.00000 0.06357 1.25558 Item Value Threshold Converged? Maximum Force 0.175990 0.000450 NO RMS Force 0.030250 0.000300 NO Maximum Displacement 0.630845 0.001800 NO RMS Displacement 0.139304 0.001200 NO Predicted change in Energy=-8.037792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536064 2.506310 0.161304 2 6 0 0.689063 2.290156 -1.152195 3 6 0 0.457371 -0.564334 -0.845030 4 6 0 1.561768 -0.431653 0.224279 5 6 0 2.837800 0.342012 0.028429 6 6 0 2.801919 1.738549 -0.024152 7 1 0 1.477151 3.607637 0.206813 8 1 0 1.625019 -1.568131 0.282169 9 1 0 3.813370 -0.140967 -0.052318 10 1 0 3.759548 2.257407 -0.109526 11 6 0 -0.122181 -1.679506 -1.227732 12 1 0 -0.894725 -1.720158 -1.980773 13 6 0 -0.077950 3.193764 -1.681760 14 1 0 -0.205802 4.181344 -1.266053 15 1 0 -0.649527 3.040798 -2.584099 16 1 0 0.122282 -2.652586 -0.827006 17 16 0 0.852056 0.512364 1.675577 18 8 0 1.755756 0.344217 2.797321 19 8 0 0.500156 1.739133 1.055577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577787 0.000000 3 C 3.406632 2.880303 0.000000 4 C 2.938750 3.172465 1.542957 0.000000 5 C 2.529103 3.131487 2.692738 1.505049 0.000000 6 C 1.492059 2.457826 3.387332 2.511865 1.397987 7 H 1.103840 2.050303 4.421727 4.040214 3.542245 8 H 4.077204 4.221349 1.908294 1.139709 2.276811 9 H 3.498547 4.108696 3.474242 2.287076 1.091570 10 H 2.253705 3.242855 4.405402 3.488941 2.130116 11 C 4.711714 4.052411 1.313754 2.549737 3.798153 12 H 5.325435 4.390620 2.110451 3.543566 4.713935 13 C 2.544507 1.298175 3.887157 4.411951 4.422538 14 H 2.806632 2.095314 4.810251 5.159954 5.067511 15 H 3.549608 2.098961 4.152899 4.983445 5.125447 16 H 5.439645 4.985748 2.115042 2.847782 4.132000 17 S 2.595517 3.344160 2.769209 1.871130 2.585594 18 O 3.416358 4.530253 3.972152 2.694467 2.972808 19 O 1.568882 2.283324 2.986653 2.555462 2.910595 6 7 8 9 10 6 C 0.000000 7 H 2.302574 0.000000 8 H 3.523217 5.178429 0.000000 9 H 2.134574 4.424602 2.633925 0.000000 10 H 1.092500 2.670679 4.398226 2.399660 0.000000 11 C 4.656401 5.706984 2.311907 4.386031 5.640700 12 H 5.427356 6.228702 3.390151 5.327189 6.401941 13 C 3.627529 2.481197 5.425197 5.377535 4.251480 14 H 4.068901 2.308854 6.229395 6.025717 4.556653 15 H 4.490174 3.554329 5.884835 6.037466 5.116362 16 H 5.206447 6.488054 2.159752 4.531281 6.152440 17 S 2.862616 3.482632 2.620595 3.490250 3.832138 18 O 3.316523 4.175915 3.162303 3.548186 4.015624 19 O 2.542425 2.272934 3.577914 3.967315 3.499959 11 12 13 14 15 11 C 0.000000 12 H 1.079605 0.000000 13 C 4.894574 4.990306 0.000000 14 H 5.861571 5.984409 1.079107 0.000000 15 H 4.939544 4.805292 1.079034 1.798605 0.000000 16 H 1.080384 1.798584 5.911895 6.855873 6.008135 17 S 3.765985 4.626478 4.396195 4.820131 5.176154 18 O 4.880898 5.840966 5.616455 5.923028 6.482023 19 O 4.157872 4.809553 3.153280 3.442781 4.032784 16 17 18 19 16 H 0.000000 17 S 4.100293 0.000000 18 O 4.978435 1.450261 0.000000 19 O 4.793130 1.418871 2.560468 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 -1.290280 -1.074782 0.229929 2 6 0 -2.038475 0.304540 0.065349 3 6 0 0.359057 1.900738 0.053549 4 6 0 1.077270 0.633924 0.563517 5 6 0 0.580616 -0.218139 1.700396 6 6 0 -0.562265 -1.005104 1.530460 7 1 0 -2.146336 -1.742635 0.030922 8 1 0 2.022283 1.250019 0.725729 9 1 0 1.091890 -0.272399 2.663298 10 1 0 -0.850143 -1.649850 2.364118 11 6 0 0.914114 3.070113 -0.171006 12 1 0 0.367470 3.928443 -0.531554 13 6 0 -3.201332 0.440534 -0.495477 14 1 0 -3.763722 -0.385293 -0.903150 15 1 0 -3.709924 1.386562 -0.598822 16 1 0 1.962519 3.278337 -0.013787 17 16 0 1.048759 -0.639278 -0.807348 18 8 0 1.999552 -1.679475 -0.464945 19 8 0 -0.347853 -0.804985 -0.994992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059444 1.0170327 0.7589185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9780171847 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984519 0.026064 0.029007 -0.170883 Ang= 20.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.269674804644 A.U. after 20 cycles NFock= 19 Conv=0.57D-08 -V/T= 1.0079 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 -0.042833499 -0.041585996 -0.075982243 2 6 0.017268444 -0.013237647 0.049527950 3 6 0.046665133 0.028889570 0.031984982 4 6 -0.004800904 -0.005961390 -0.041744035 5 6 -0.027373472 0.043405269 -0.014714819 6 6 -0.005388170 -0.044561977 0.022376795 7 1 0.010324539 -0.004960006 0.026895501 8 1 0.022263124 0.010873436 0.022820372 9 1 -0.008278181 -0.005434259 0.001603031 10 1 -0.007477792 0.004292265 0.000000964 11 6 -0.007376929 0.026713268 -0.010595425 12 1 -0.001278073 -0.000729090 -0.001084213 13 6 -0.006901030 -0.011599489 -0.019362164 14 1 0.000591829 0.004400942 -0.001458899 15 1 -0.003538834 0.000036644 -0.000670974 16 1 -0.000511491 -0.001483731 0.000055090 17 16 -0.011116410 -0.117436138 0.064193567 18 8 0.008490649 -0.000511846 -0.001357180 19 8 0.021271067 0.128890175 -0.052488302 ------------------------------------------------------------------- Cartesian Forces: Max 0.128890175 RMS 0.033778902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104550027 RMS 0.016755030 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00978 0.01517 0.02061 0.02441 0.02468 Eigenvalues --- 0.02833 0.02833 0.02836 0.02836 0.02904 Eigenvalues --- 0.03344 0.04168 0.05318 0.05967 0.06678 Eigenvalues --- 0.07208 0.08185 0.09217 0.10271 0.12051 Eigenvalues --- 0.14531 0.15842 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16530 0.17650 0.19059 Eigenvalues --- 0.20766 0.23594 0.24450 0.31835 0.34714 Eigenvalues --- 0.34808 0.34957 0.34965 0.35203 0.35990 Eigenvalues --- 0.36002 0.36048 0.36054 0.36594 0.42583 Eigenvalues --- 0.49639 0.54014 0.56313 0.57826 1.17063 Eigenvalues --- 1.46884 RFO step: Lambda=-9.12365619D-02 EMin= 9.78047425D-03 Quartic linear search produced a step of 0.39460. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.13291232 RMS(Int)= 0.01564964 Iteration 2 RMS(Cart)= 0.02847591 RMS(Int)= 0.00352200 Iteration 3 RMS(Cart)= 0.00013339 RMS(Int)= 0.00352134 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00352134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98158 -0.03569 -0.00959 -0.11670 -0.12815 2.85343 R2 2.81958 -0.01208 0.07234 -0.05368 0.01441 2.83399 R3 2.08596 -0.00439 0.00686 -0.01324 -0.00638 2.07958 R4 2.96476 -0.03339 0.07911 -0.07548 0.00322 2.96798 R5 5.44298 -0.03564 -0.03228 -0.32001 -0.35146 5.09153 R6 2.45319 0.00960 -0.02253 0.02446 0.00193 2.45513 R7 2.91577 -0.03362 0.03476 -0.09845 -0.06210 2.85366 R8 2.48264 -0.01337 -0.01489 -0.01840 -0.03329 2.44934 R9 2.84413 -0.02951 0.07865 -0.07701 0.00044 2.84457 R10 2.15374 -0.00845 0.02469 -0.02859 -0.00390 2.14984 R11 3.53592 0.00006 0.10150 -0.00479 0.10119 3.63712 R12 2.64181 -0.03838 -0.03072 -0.12431 -0.16036 2.48145 R13 2.06277 -0.00511 0.00144 -0.01339 -0.01196 2.05081 R14 2.06453 -0.00452 0.00190 -0.01206 -0.01016 2.05436 R15 2.04016 0.00170 -0.00016 0.00441 0.00425 2.04441 R16 2.04163 0.00124 0.00042 0.00314 0.00356 2.04519 R17 2.03922 0.00340 -0.00017 0.00878 0.00860 2.04782 R18 2.03908 0.00243 -0.00048 0.00639 0.00591 2.04499 R19 2.74060 0.00430 0.02284 -0.00091 0.02193 2.76253 R20 2.68128 0.10455 0.05008 0.05761 0.11133 2.79261 A1 1.85613 -0.00262 -0.00039 0.01836 0.02084 1.87697 A2 1.71364 0.01064 0.00403 0.09078 0.09902 1.81266 A3 1.62390 0.01168 0.01661 0.05057 0.06201 1.68591 A4 2.16977 -0.00134 -0.01050 -0.03904 -0.05774 2.11203 A5 1.95996 0.00197 0.00795 -0.00284 -0.00064 1.95931 A6 2.01434 -0.01164 -0.00703 -0.04748 -0.05799 1.95635 A7 1.66109 -0.00881 -0.00374 -0.01051 -0.01951 1.64158 A8 2.16690 0.02203 0.02776 0.08886 0.12197 2.28887 A9 2.32650 -0.00839 -0.01999 -0.05586 -0.07680 2.24970 A10 1.50185 0.01604 0.02601 0.06479 0.09202 1.59387 A11 2.57859 -0.03981 -0.05416 -0.12884 -0.18358 2.39501 A12 2.20264 0.02370 0.02813 0.06392 0.09140 2.29403 A13 2.16624 -0.02227 -0.04869 -0.06763 -0.11266 2.05358 A14 1.55997 0.02106 0.04060 0.12167 0.16325 1.72322 A15 1.88539 0.00543 -0.01532 -0.00578 -0.02078 1.86461 A16 2.06252 -0.00296 -0.01530 -0.05016 -0.06484 1.99768 A17 1.73470 0.01186 0.05704 0.04305 0.10245 1.83715 A18 2.07686 -0.01715 -0.03689 -0.05291 -0.08768 1.98918 A19 2.09053 0.00776 -0.00374 0.00795 0.00532 2.09585 A20 2.14113 -0.01301 0.00288 -0.04589 -0.04361 2.09752 A21 2.05123 0.00521 0.00076 0.03753 0.03731 2.08854 A22 2.13073 0.00972 -0.00749 -0.00096 -0.00997 2.12076 A23 2.10481 -0.01142 0.00834 -0.03370 -0.02475 2.08006 A24 2.04303 0.00196 -0.00102 0.03574 0.03531 2.07834 A25 2.15415 0.00028 -0.00124 0.00155 0.00030 2.15445 A26 2.16117 0.00082 0.00203 0.00343 0.00545 2.16662 A27 1.96787 -0.00110 -0.00078 -0.00497 -0.00575 1.96211 A28 2.15301 0.00150 -0.00014 0.00713 0.00699 2.16000 A29 2.15968 0.00053 0.00027 0.00221 0.00248 2.16215 A30 1.97048 -0.00202 -0.00013 -0.00936 -0.00950 1.96098 A31 1.88082 -0.00480 0.02853 -0.04920 -0.02450 1.85632 A32 1.76334 -0.02517 -0.05844 -0.05648 -0.11886 1.64448 A33 2.20530 0.00116 -0.00576 -0.01507 -0.02478 2.18052 A34 2.10378 0.00140 0.04569 0.04928 0.09958 2.20335 D1 1.07596 -0.00995 0.01033 -0.01425 -0.00388 1.07208 D2 -2.53125 -0.00717 0.00752 -0.00400 0.00586 -2.52539 D3 -2.94741 -0.00728 0.00034 -0.00511 -0.00554 -2.95295 D4 -0.27143 -0.00449 -0.00247 0.00513 0.00420 -0.26723 D5 -0.91899 -0.01557 -0.00354 -0.03223 -0.03142 -0.95041 D6 1.75699 -0.01279 -0.00635 -0.02199 -0.02168 1.73530 D7 -1.26951 -0.00272 -0.01644 0.01450 -0.00332 -1.27283 D8 1.97823 -0.00573 -0.01433 -0.00002 -0.01233 1.96591 D9 3.05323 -0.01403 -0.01521 -0.10051 -0.11786 2.93537 D10 0.01779 -0.01704 -0.01310 -0.11503 -0.12686 -0.10908 D11 0.48234 0.01014 0.00509 0.07991 0.07818 0.56053 D12 -2.55310 0.00713 0.00720 0.06539 0.06918 -2.48392 D13 1.99180 -0.00479 0.01029 -0.04855 -0.04440 1.94740 D14 0.08846 -0.00758 0.00223 -0.09103 -0.09646 -0.00799 D15 -2.53647 0.01119 0.02226 0.07096 0.08365 -2.45281 D16 -0.23283 0.00247 0.01270 0.02146 0.03455 -0.19828 D17 2.92700 0.00780 0.01256 0.03000 0.04080 2.96780 D18 -2.83865 -0.01438 -0.00716 -0.05769 -0.06115 -2.89980 D19 0.32118 -0.00906 -0.00729 -0.04915 -0.05490 0.26628 D20 -0.00097 -0.00262 -0.00101 -0.00584 -0.00428 -0.00524 D21 3.13443 -0.00293 -0.00278 -0.00927 -0.00948 3.12496 D22 2.47902 0.00723 0.01007 0.05029 0.05779 2.53680 D23 -0.66877 0.00692 0.00830 0.04686 0.05259 -0.61618 D24 -0.83740 0.00830 -0.00421 0.01461 0.00518 -0.83222 D25 -3.00620 0.00499 0.00240 0.01071 0.01666 -2.98954 D26 1.17534 0.01450 0.02902 0.02305 0.05148 1.22682 D27 2.29213 0.00381 -0.00539 0.00594 -0.00494 2.28719 D28 0.12333 0.00050 0.00122 0.00204 0.00654 0.12987 D29 -1.97831 0.01001 0.02783 0.01437 0.04136 -1.93695 D30 -0.02557 -0.00353 -0.00118 -0.00615 -0.00637 -0.03194 D31 3.11350 -0.00331 -0.00183 -0.00461 -0.00549 3.10802 D32 3.13857 0.00347 -0.00086 0.00556 0.00374 -3.14088 D33 -0.00555 0.00369 -0.00151 0.00710 0.00463 -0.00092 D34 1.23455 -0.00445 0.00187 -0.02179 -0.02020 1.21435 D35 -1.93399 -0.00640 -0.00578 -0.03963 -0.04775 -1.98174 D36 -3.12238 0.00527 0.00589 0.05418 0.06523 -3.05714 D37 -0.00773 0.00333 -0.00177 0.03633 0.03768 0.02995 D38 -0.84932 -0.00931 -0.00443 -0.01290 -0.00998 -0.85930 D39 2.26532 -0.01126 -0.01208 -0.03074 -0.03753 2.22779 D40 2.89270 0.01473 0.00944 0.07427 0.08100 2.97370 D41 -1.04901 -0.00268 -0.01857 -0.00842 -0.02082 -1.06983 D42 -1.10994 -0.00170 -0.02155 0.01730 -0.00349 -1.11343 D43 1.23154 -0.01911 -0.04957 -0.06539 -0.10531 1.12623 D44 1.15379 -0.00703 -0.01514 -0.04810 -0.06413 1.08966 D45 -2.78792 -0.02444 -0.04315 -0.13078 -0.16595 -2.95386 D46 0.04238 -0.01040 -0.01470 -0.04109 -0.05445 -0.01207 D47 3.08138 -0.00829 -0.01622 -0.03100 -0.04891 3.03247 D48 -3.07364 -0.00827 -0.00745 -0.02290 -0.02581 -3.09944 D49 -0.03463 -0.00616 -0.00897 -0.01281 -0.02027 -0.05490 D50 -0.87316 0.02037 0.05032 0.10923 0.15118 -0.72198 D51 1.25558 -0.01055 0.02508 -0.02690 0.00046 1.25604 Item Value Threshold Converged? Maximum Force 0.104550 0.000450 NO RMS Force 0.016755 0.000300 NO Maximum Displacement 0.773336 0.001800 NO RMS Displacement 0.152784 0.001200 NO Predicted change in Energy=-6.002392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529046 2.439559 0.126202 2 6 0 0.687487 2.223490 -1.108748 3 6 0 0.532969 -0.444927 -0.769581 4 6 0 1.598793 -0.405939 0.299474 5 6 0 2.852717 0.374180 0.008002 6 6 0 2.811085 1.684740 -0.062696 7 1 0 1.528488 3.532141 0.257690 8 1 0 1.758850 -1.525283 0.424724 9 1 0 3.803299 -0.139303 -0.094356 10 1 0 3.740645 2.237807 -0.171652 11 6 0 -0.128833 -1.432792 -1.285441 12 1 0 -0.875794 -1.310926 -2.058491 13 6 0 -0.130677 3.015024 -1.734845 14 1 0 -0.342382 4.031093 -1.423229 15 1 0 -0.669916 2.738656 -2.631459 16 1 0 0.001217 -2.467657 -0.996565 17 16 0 0.816029 0.448824 1.836045 18 8 0 1.766601 0.274662 2.932919 19 8 0 0.559514 1.723007 1.132831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509970 0.000000 3 C 3.180387 2.694320 0.000000 4 C 2.851622 3.118888 1.510093 0.000000 5 C 2.455986 3.058643 2.580078 1.505279 0.000000 6 C 1.499685 2.427786 3.197653 2.443718 1.313126 7 H 1.100465 2.070507 4.226513 3.938929 3.433459 8 H 3.982699 4.189588 2.023936 1.137645 2.231179 9 H 3.445490 4.039811 3.353266 2.255226 1.085242 10 H 2.240667 3.193764 4.224188 3.434950 2.072148 11 C 4.442567 3.750466 1.296137 2.559507 3.718573 12 H 4.962085 3.979693 2.096630 3.535900 4.583860 13 C 2.559167 1.299198 3.652865 4.339644 4.348817 14 H 2.904473 2.104034 4.607413 5.140342 5.062617 15 H 3.539716 2.103945 3.879268 4.860646 4.996643 16 H 5.260764 4.742406 2.103739 2.912499 4.149246 17 S 2.719371 3.440605 2.769152 1.924679 2.737774 18 O 3.552587 4.614921 3.968396 2.725144 3.121649 19 O 1.570586 2.300334 2.884409 2.511374 2.888486 6 7 8 9 10 6 C 0.000000 7 H 2.271693 0.000000 8 H 3.413067 5.065422 0.000000 9 H 2.076687 4.333383 2.523917 0.000000 10 H 1.087123 2.598706 4.294650 2.379192 0.000000 11 C 4.456146 5.456970 2.548836 4.307373 5.448549 12 H 5.152698 5.882224 3.626797 5.208113 6.120881 13 C 3.635891 2.643942 5.371074 5.302561 4.246737 14 H 4.159420 2.564097 6.221207 6.028664 4.631785 15 H 4.452712 3.716151 5.781032 5.893148 5.074894 16 H 5.099988 6.316904 2.448960 4.548741 6.066728 17 S 3.018766 3.536331 2.603427 3.605013 3.972994 18 O 3.471740 4.221933 3.087216 3.672043 4.170030 19 O 2.549572 2.231086 3.534290 3.936538 3.476534 11 12 13 14 15 11 C 0.000000 12 H 1.081854 0.000000 13 C 4.470463 4.401567 0.000000 14 H 5.469792 5.406039 1.083660 0.000000 15 H 4.416504 4.095094 1.082162 1.799303 0.000000 16 H 1.082270 1.798572 5.533737 6.521798 5.498090 17 S 3.765225 4.596346 4.498098 4.979702 5.235451 18 O 4.929770 5.866048 5.735614 6.126550 6.555165 19 O 4.034964 4.631349 3.220130 3.560073 4.088144 16 17 18 19 16 H 0.000000 17 S 4.146499 0.000000 18 O 5.106636 1.461866 0.000000 19 O 4.733676 1.477786 2.606738 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 -0.878783 -1.377006 0.225786 2 6 0 -1.990725 -0.384513 -0.016193 3 6 0 -0.357541 1.756593 0.071765 4 6 0 0.775518 0.914159 0.607359 5 6 0 0.475285 -0.012873 1.754676 6 6 0 -0.281922 -1.069090 1.566682 7 1 0 -1.347345 -2.352109 0.024175 8 1 0 1.508676 1.748055 0.855013 9 1 0 0.923915 0.160084 2.727593 10 1 0 -0.404973 -1.782178 2.377977 11 6 0 -0.435461 3.023924 -0.188565 12 1 0 -1.327141 3.499511 -0.574743 13 6 0 -3.135634 -0.513143 -0.616654 14 1 0 -3.476958 -1.435785 -1.071131 15 1 0 -3.860417 0.284896 -0.710981 16 1 0 0.376792 3.724557 -0.044812 17 16 0 1.348359 -0.229076 -0.831132 18 8 0 2.584189 -0.867974 -0.382148 19 8 0 0.041972 -0.908291 -0.957116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2761009 0.9715197 0.7724806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8160868461 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983516 0.004515 0.021594 -0.179469 Ang= 20.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.198422856039 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0058 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 -0.033793139 -0.036045730 -0.036776757 2 6 0.001419132 -0.033218351 0.033228363 3 6 0.047680572 0.048938024 0.032177427 4 6 -0.009597279 -0.012046875 -0.026650206 5 6 -0.022365591 -0.046670949 0.003817035 6 6 -0.007897953 0.046156078 0.017138097 7 1 0.006386443 -0.002554409 0.021703802 8 1 0.009405946 0.012958220 0.011604839 9 1 -0.001404666 -0.008913822 0.000677847 10 1 -0.002351370 0.008447508 -0.002340813 11 6 -0.013686925 0.008230964 -0.013781385 12 1 -0.001090692 -0.000798449 -0.001330244 13 6 -0.004293326 -0.008702474 -0.013890080 14 1 0.002711247 0.002365679 -0.002149970 15 1 -0.002877707 -0.001128955 0.001177019 16 1 -0.000358605 -0.001091259 0.000288489 17 16 0.012590581 -0.074201524 0.024463599 18 8 -0.002115065 0.001680219 -0.008950661 19 8 0.021638398 0.096596103 -0.040406400 ------------------------------------------------------------------- Cartesian Forces: Max 0.096596103 RMS 0.025634179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067991385 RMS 0.012638117 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.13D-02 DEPred=-6.00D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 8.4853D-01 2.2253D+00 Trust test= 1.19D+00 RLast= 7.42D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00955 0.01429 0.02029 0.02169 0.02449 Eigenvalues --- 0.02465 0.02833 0.02834 0.02837 0.02841 Eigenvalues --- 0.03246 0.04171 0.05038 0.06135 0.06617 Eigenvalues --- 0.07691 0.07870 0.09606 0.10085 0.11580 Eigenvalues --- 0.14541 0.15164 0.15924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16472 0.16613 0.18367 Eigenvalues --- 0.20757 0.23062 0.24342 0.33536 0.34803 Eigenvalues --- 0.34862 0.34964 0.34967 0.35971 0.36000 Eigenvalues --- 0.36037 0.36052 0.36169 0.42487 0.48908 Eigenvalues --- 0.49803 0.54272 0.57413 0.59009 1.16002 Eigenvalues --- 1.33280 RFO step: Lambda=-6.23142803D-02 EMin= 9.54627427D-03 Quartic linear search produced a step of 0.80148. Iteration 1 RMS(Cart)= 0.16131836 RMS(Int)= 0.04499213 Iteration 2 RMS(Cart)= 0.06310806 RMS(Int)= 0.02056225 Iteration 3 RMS(Cart)= 0.03383151 RMS(Int)= 0.00565140 Iteration 4 RMS(Cart)= 0.00021996 RMS(Int)= 0.00565039 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00565039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85343 -0.01504 -0.10271 -0.02683 -0.13345 2.71998 R2 2.83399 -0.01543 0.01155 -0.00914 -0.00261 2.83138 R3 2.07958 0.00005 -0.00511 0.00643 0.00132 2.08090 R4 2.96798 -0.04115 0.00258 -0.07618 -0.07728 2.89070 R5 5.09153 -0.03743 -0.28169 -0.38814 -0.66325 4.42828 R6 2.45513 0.00542 0.00155 0.00010 0.00165 2.45678 R7 2.85366 -0.03080 -0.04978 -0.06872 -0.11370 2.73996 R8 2.44934 0.00880 -0.02668 0.02272 -0.00396 2.44538 R9 2.84457 -0.02667 0.00035 -0.02921 -0.03216 2.81240 R10 2.14984 -0.01015 -0.00313 -0.01990 -0.02303 2.12681 R11 3.63712 -0.01380 0.08110 -0.01544 0.07139 3.70851 R12 2.48145 0.04441 -0.12853 0.16844 0.03144 2.51289 R13 2.05081 0.00292 -0.00958 0.01522 0.00564 2.05645 R14 2.05436 0.00252 -0.00814 0.01347 0.00533 2.05969 R15 2.04441 0.00161 0.00341 0.00395 0.00736 2.05177 R16 2.04519 0.00108 0.00286 0.00268 0.00554 2.05073 R17 2.04782 0.00107 0.00690 0.00057 0.00746 2.05528 R18 2.04499 0.00075 0.00474 0.00023 0.00496 2.04995 R19 2.76253 -0.00829 0.01758 -0.00537 0.01221 2.77473 R20 2.79261 0.06799 0.08923 0.04668 0.13679 2.92941 A1 1.87697 -0.00055 0.01671 0.00930 0.02599 1.90296 A2 1.81266 0.01494 0.07936 0.08675 0.17727 1.98993 A3 1.68591 -0.00046 0.04970 0.00063 0.04221 1.72812 A4 2.11203 -0.00608 -0.04628 -0.03835 -0.10364 2.00839 A5 1.95931 0.00445 -0.00051 0.01623 0.00825 1.96757 A6 1.95635 -0.00896 -0.04648 -0.05114 -0.10883 1.84752 A7 1.64158 0.00056 -0.01564 0.04217 0.01968 1.66127 A8 2.28887 0.01244 0.09776 0.03855 0.14501 2.43388 A9 2.24970 -0.01082 -0.06155 -0.06451 -0.13169 2.11801 A10 1.59387 0.01764 0.07375 0.09063 0.17229 1.76616 A11 2.39501 -0.03284 -0.14713 -0.13014 -0.28129 2.11373 A12 2.29403 0.01518 0.07325 0.03970 0.10908 2.40312 A13 2.05358 -0.00915 -0.09029 -0.02899 -0.11380 1.93977 A14 1.72322 0.01425 0.13084 0.07437 0.20822 1.93144 A15 1.86461 0.00026 -0.01665 -0.00924 -0.02723 1.83738 A16 1.99768 -0.00367 -0.05197 -0.01681 -0.06680 1.93088 A17 1.83715 0.00320 0.08211 -0.00208 0.08201 1.91916 A18 1.98918 -0.00527 -0.07027 -0.01726 -0.08642 1.90276 A19 2.09585 -0.00160 0.00426 -0.03492 -0.03099 2.06486 A20 2.09752 -0.00818 -0.03495 -0.02055 -0.05521 2.04231 A21 2.08854 0.00980 0.02991 0.05624 0.08585 2.17438 A22 2.12076 -0.00285 -0.00799 -0.03287 -0.04259 2.07817 A23 2.08006 -0.00673 -0.01984 -0.02024 -0.03984 2.04022 A24 2.07834 0.00987 0.02830 0.05627 0.08518 2.16353 A25 2.15445 0.00107 0.00024 0.00590 0.00614 2.16059 A26 2.16662 -0.00017 0.00437 -0.00207 0.00230 2.16892 A27 1.96211 -0.00090 -0.00461 -0.00383 -0.00844 1.95367 A28 2.16000 0.00017 0.00560 -0.00222 0.00336 2.16335 A29 2.16215 0.00009 0.00199 -0.00036 0.00160 2.16375 A30 1.96098 -0.00026 -0.00761 0.00250 -0.00514 1.95585 A31 1.85632 -0.00517 -0.01964 -0.01966 -0.04283 1.81349 A32 1.64448 -0.00429 -0.09527 0.01058 -0.09143 1.55304 A33 2.18052 0.00022 -0.01986 0.00194 -0.02399 2.15653 A34 2.20335 -0.00129 0.07981 -0.00019 0.07531 2.27867 D1 1.07208 -0.00215 -0.00311 0.00262 -0.00132 1.07076 D2 -2.52539 -0.00226 0.00470 0.01549 0.02623 -2.49916 D3 -2.95295 -0.00061 -0.00444 0.01510 0.01159 -2.94136 D4 -0.26723 -0.00072 0.00337 0.02798 0.03914 -0.22809 D5 -0.95041 -0.00664 -0.02519 -0.01788 -0.03736 -0.98777 D6 1.73530 -0.00675 -0.01738 -0.00501 -0.00980 1.72550 D7 -1.27283 0.00621 -0.00266 0.05957 0.05734 -1.21550 D8 1.96591 0.00224 -0.00988 0.01832 0.01220 1.97811 D9 2.93537 -0.00938 -0.09446 -0.03958 -0.12864 2.80673 D10 -0.10908 -0.01335 -0.10168 -0.08082 -0.17377 -0.28285 D11 0.56053 0.00735 0.06266 0.07213 0.12497 0.68550 D12 -2.48392 0.00338 0.05544 0.03088 0.07984 -2.40408 D13 1.94740 -0.01222 -0.03559 -0.09002 -0.13416 1.81323 D14 -0.00799 -0.01268 -0.07731 -0.10545 -0.18792 -0.19591 D15 -2.45281 0.00186 0.06705 -0.00650 0.04682 -2.40600 D16 -0.19828 0.00009 0.02769 0.00740 0.03373 -0.16455 D17 2.96780 0.00041 0.03270 -0.00348 0.02652 2.99432 D18 -2.89980 -0.00903 -0.04901 -0.04533 -0.08464 -2.98444 D19 0.26628 -0.00871 -0.04400 -0.05621 -0.09185 0.17443 D20 -0.00524 0.00052 -0.00343 0.01203 0.01431 0.00907 D21 3.12496 -0.00019 -0.00759 0.00257 0.00068 3.12563 D22 2.53680 0.00636 0.04632 0.06760 0.10821 2.64501 D23 -0.61618 0.00565 0.04215 0.05813 0.09457 -0.52160 D24 -0.83222 0.00039 0.00415 -0.00729 -0.01218 -0.84440 D25 -2.98954 -0.00058 0.01335 -0.02525 -0.00753 -2.99707 D26 1.22682 -0.00096 0.04126 -0.03494 0.00593 1.23275 D27 2.28719 -0.00098 -0.00396 -0.00133 -0.01197 2.27523 D28 0.12987 -0.00195 0.00524 -0.01930 -0.00732 0.12255 D29 -1.93695 -0.00234 0.03315 -0.02899 0.00614 -1.93081 D30 -0.03194 -0.00022 -0.00511 0.00978 0.00575 -0.02619 D31 3.10802 -0.00014 -0.00440 0.00959 0.00627 3.11429 D32 -3.14088 0.00063 0.00300 -0.00365 -0.00173 3.14057 D33 -0.00092 0.00071 0.00371 -0.00384 -0.00121 -0.00213 D34 1.21435 -0.00714 -0.01619 -0.05466 -0.07268 1.14167 D35 -1.98174 -0.00623 -0.03827 -0.03653 -0.07677 -2.05851 D36 -3.05714 0.00240 0.05228 0.01105 0.06862 -2.98852 D37 0.02995 0.00331 0.03020 0.02919 0.06453 0.09449 D38 -0.85930 -0.00439 -0.00800 -0.02390 -0.02646 -0.88576 D39 2.22779 -0.00348 -0.03008 -0.00577 -0.03055 2.19725 D40 2.97370 0.00992 0.06492 0.06669 0.12780 3.10150 D41 -1.06983 0.00662 -0.01668 0.06697 0.05961 -1.01022 D42 -1.11343 0.00107 -0.00279 0.02607 0.02260 -1.09082 D43 1.12623 -0.00223 -0.08440 0.02635 -0.04559 1.08065 D44 1.08966 -0.00472 -0.05140 -0.00846 -0.06083 1.02884 D45 -2.95386 -0.00802 -0.13300 -0.00818 -0.12902 -3.08288 D46 -0.01207 -0.00464 -0.04364 -0.01237 -0.05379 -0.06586 D47 3.03247 -0.00157 -0.03920 0.02469 -0.01267 3.01980 D48 -3.09944 -0.00498 -0.02068 -0.02803 -0.04461 3.13913 D49 -0.05490 -0.00191 -0.01625 0.00903 -0.00349 -0.05839 D50 -0.72198 0.00650 0.12117 0.04526 0.15877 -0.56321 D51 1.25604 -0.00343 0.00037 0.02925 0.03186 1.28790 Item Value Threshold Converged? Maximum Force 0.067991 0.000450 NO RMS Force 0.012638 0.000300 NO Maximum Displacement 1.250583 0.001800 NO RMS Displacement 0.244092 0.001200 NO Predicted change in Energy=-6.983828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512872 2.366805 0.102631 2 6 0 0.679554 2.074348 -1.033932 3 6 0 0.638217 -0.241118 -0.675927 4 6 0 1.636491 -0.382685 0.366038 5 6 0 2.883601 0.351063 0.017828 6 6 0 2.831931 1.677030 -0.068261 7 1 0 1.575040 3.438282 0.348867 8 1 0 1.856689 -1.469198 0.560100 9 1 0 3.790329 -0.240278 -0.093513 10 1 0 3.706231 2.312628 -0.208228 11 6 0 -0.141387 -1.010373 -1.365136 12 1 0 -0.831559 -0.649146 -2.121461 13 6 0 -0.205094 2.658343 -1.786615 14 1 0 -0.526562 3.689366 -1.657983 15 1 0 -0.692812 2.181711 -2.630250 16 1 0 -0.184456 -2.089535 -1.259247 17 16 0 0.823628 0.401700 1.970792 18 8 0 1.833253 0.192183 3.016136 19 8 0 0.653176 1.735231 1.198987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439349 0.000000 3 C 2.858747 2.343344 0.000000 4 C 2.764843 2.985407 1.449926 0.000000 5 C 2.439120 2.988936 2.423577 1.488260 0.000000 6 C 1.498302 2.392303 2.976732 2.420768 1.329764 7 H 1.101164 2.138772 3.932662 3.821500 3.369399 8 H 3.878453 4.059963 2.126174 1.125459 2.159156 9 H 3.467299 3.989838 3.205467 2.206917 1.088226 10 H 2.215940 3.146322 4.019088 3.446493 2.139056 11 C 4.036860 3.209228 1.294041 2.559650 3.593974 12 H 4.420282 3.299030 2.101498 3.514246 4.402203 13 C 2.570147 1.300071 3.217403 4.156105 4.256713 14 H 3.001370 2.110080 4.215430 5.035579 5.057848 15 H 3.516808 2.107877 3.385427 4.580341 4.811894 16 H 4.959294 4.258544 2.105634 2.978379 4.123156 17 S 2.797627 3.441929 2.729967 1.962458 2.839035 18 O 3.649675 4.612658 3.904765 2.718861 3.180931 19 O 1.529693 2.258678 2.724240 2.479169 2.878516 6 7 8 9 10 6 C 0.000000 7 H 2.203584 0.000000 8 H 3.353310 4.920092 0.000000 9 H 2.143650 4.316829 2.382523 0.000000 10 H 1.089942 2.473748 4.279408 2.556866 0.000000 11 C 4.212439 5.066997 2.812359 4.203387 5.213917 12 H 4.800821 5.348019 3.884576 5.063752 5.746660 13 C 3.624809 2.887467 5.176352 5.218430 4.231937 14 H 4.225659 2.916714 6.100046 6.043610 4.681211 15 H 4.386605 3.949337 5.477903 5.692066 5.023436 16 H 4.970317 6.019852 2.803768 4.536254 5.968343 17 S 3.133287 3.523648 2.560766 3.670804 4.087685 18 O 3.565898 4.209294 2.965273 3.699606 4.289621 19 O 2.521167 2.114928 3.482094 3.926184 3.410980 11 12 13 14 15 11 C 0.000000 12 H 1.085748 0.000000 13 C 3.693397 3.382908 0.000000 14 H 4.724581 4.373845 1.087610 0.000000 15 H 3.477640 2.879560 1.084789 1.801656 0.000000 16 H 1.085199 1.799131 4.777122 5.802734 4.514600 17 S 3.748816 4.537671 4.502091 5.079348 5.161164 18 O 4.953876 5.848414 5.770894 6.296539 6.497760 19 O 3.839844 4.349145 3.240770 3.656871 4.083391 16 17 18 19 16 H 0.000000 17 S 4.201862 0.000000 18 O 5.249408 1.468326 0.000000 19 O 4.623135 1.550175 2.660001 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 -0.624154 -1.455258 0.149063 2 6 0 -1.799045 -0.658003 -0.087034 3 6 0 -0.710462 1.402158 0.161930 4 6 0 0.581946 0.978661 0.664542 5 6 0 0.431219 0.012512 1.786484 6 6 0 -0.111716 -1.173645 1.528560 7 1 0 -0.750361 -2.522024 -0.093103 8 1 0 1.193705 1.867060 0.985721 9 1 0 0.828664 0.312656 2.754051 10 1 0 -0.166610 -1.988143 2.250748 11 6 0 -1.311192 2.513783 -0.117275 12 1 0 -2.325847 2.572505 -0.499213 13 6 0 -2.949376 -0.747182 -0.686176 14 1 0 -3.290441 -1.632737 -1.217553 15 1 0 -3.690788 0.044639 -0.695925 16 1 0 -0.865389 3.495979 0.001919 17 16 0 1.467539 0.107926 -0.854928 18 8 0 2.789687 -0.257146 -0.330880 19 8 0 0.278205 -0.882217 -0.945164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4551195 0.9322120 0.8106792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4698938270 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994202 -0.023207 0.011751 -0.104339 Ang= -12.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122115041171 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0036 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 -0.000866362 -0.014676427 0.013581743 2 6 -0.020581058 -0.072212487 0.005956291 3 6 0.016553266 0.068409340 -0.000334447 4 6 -0.001193846 -0.016857645 0.002672530 5 6 -0.002748360 -0.012381861 0.010784479 6 6 0.003556509 0.017718316 0.009306654 7 1 -0.000134339 0.001828603 0.009337189 8 1 -0.001918882 0.006023332 0.002455223 9 1 0.000054737 0.000879338 0.000335565 10 1 -0.002210685 -0.000920559 -0.002083489 11 6 -0.015387795 -0.001467008 -0.014082373 12 1 0.000999620 -0.000169766 0.000228238 13 6 -0.004503280 -0.001825982 -0.011552394 14 1 0.005110344 0.000800779 -0.003184217 15 1 -0.002866221 -0.001919584 0.003672708 16 1 -0.000086507 0.000697843 0.000571624 17 16 0.030600542 -0.034641393 -0.008147258 18 8 -0.010839259 0.004407504 -0.010751523 19 8 0.006461576 0.056307658 -0.008766543 ------------------------------------------------------------------- Cartesian Forces: Max 0.072212487 RMS 0.018045684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054783978 RMS 0.009168667 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.63D-02 DEPred=-6.98D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1462D+00 Trust test= 1.09D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00730 0.01072 0.01370 0.01991 0.02364 Eigenvalues --- 0.02394 0.02833 0.02834 0.02838 0.02841 Eigenvalues --- 0.03129 0.03909 0.05487 0.06160 0.06456 Eigenvalues --- 0.07916 0.08788 0.09877 0.11279 0.11773 Eigenvalues --- 0.14849 0.15934 0.15994 0.15997 0.16000 Eigenvalues --- 0.16001 0.16029 0.16272 0.16770 0.19911 Eigenvalues --- 0.21285 0.23285 0.27559 0.34726 0.34846 Eigenvalues --- 0.34957 0.34964 0.35430 0.35980 0.35999 Eigenvalues --- 0.36043 0.36054 0.37703 0.40867 0.48701 Eigenvalues --- 0.50076 0.54984 0.56977 0.59351 1.16983 Eigenvalues --- 1.27801 RFO step: Lambda=-6.59287178D-02 EMin= 7.30096243D-03 Quartic linear search produced a step of 1.04950. Iteration 1 RMS(Cart)= 0.19376023 RMS(Int)= 0.09277457 Iteration 2 RMS(Cart)= 0.09467522 RMS(Int)= 0.06145398 Iteration 3 RMS(Cart)= 0.04506836 RMS(Int)= 0.03608534 Iteration 4 RMS(Cart)= 0.03867817 RMS(Int)= 0.01534411 Iteration 5 RMS(Cart)= 0.02283799 RMS(Int)= 0.00804553 Iteration 6 RMS(Cart)= 0.00013986 RMS(Int)= 0.00804519 Iteration 7 RMS(Cart)= 0.00000165 RMS(Int)= 0.00804519 Iteration 8 RMS(Cart)= 0.00000002 RMS(Int)= 0.00804519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71998 0.02682 -0.14006 0.13363 -0.01569 2.70428 R2 2.83138 -0.00278 -0.00274 0.00413 -0.00402 2.82736 R3 2.08090 0.00386 0.00139 0.01146 0.01285 2.09375 R4 2.89070 -0.02738 -0.08110 -0.04117 -0.12809 2.76261 R5 4.42828 -0.05478 -0.69608 -0.48471 -1.17008 3.25820 R6 2.45678 0.00662 0.00173 0.01005 0.01178 2.46855 R7 2.73996 0.00650 -0.11933 0.05349 -0.05233 2.68763 R8 2.44538 0.01635 -0.00416 0.02389 0.01974 2.46512 R9 2.81240 -0.00478 -0.03375 0.00302 -0.03398 2.77842 R10 2.12681 -0.00577 -0.02417 -0.00662 -0.03079 2.09601 R11 3.70851 -0.02045 0.07493 -0.03947 0.04146 3.74997 R12 2.51289 0.01095 0.03300 -0.04428 -0.02033 2.49256 R13 2.05645 -0.00047 0.00592 -0.00692 -0.00100 2.05545 R14 2.05969 -0.00204 0.00559 -0.01125 -0.00566 2.05403 R15 2.05177 -0.00085 0.00772 -0.00426 0.00347 2.05523 R16 2.05073 -0.00063 0.00581 -0.00301 0.00280 2.05353 R17 2.05528 -0.00113 0.00783 -0.00394 0.00389 2.05917 R18 2.04995 -0.00072 0.00521 -0.00256 0.00265 2.05260 R19 2.77473 -0.01574 0.01281 -0.01253 0.00028 2.77502 R20 2.92941 0.02369 0.14357 0.00694 0.14865 3.07806 A1 1.90296 -0.00337 0.02728 -0.01844 -0.00083 1.90213 A2 1.98993 0.01169 0.18605 0.02858 0.23100 2.22093 A3 1.72812 -0.00507 0.04430 -0.02548 0.01611 1.74423 A4 2.00839 -0.00328 -0.10877 0.00068 -0.12865 1.87974 A5 1.96757 0.00729 0.00866 0.03341 0.03690 2.00447 A6 1.84752 -0.00703 -0.11421 -0.02016 -0.14479 1.70273 A7 1.66127 0.00752 0.02066 0.06931 0.07848 1.73975 A8 2.43388 0.00259 0.15218 -0.01837 0.14415 2.57802 A9 2.11801 -0.00868 -0.13821 -0.04073 -0.18831 1.92969 A10 1.76616 0.01037 0.18082 0.05829 0.25813 2.02429 A11 2.11373 -0.01818 -0.29521 -0.05546 -0.36028 1.75344 A12 2.40312 0.00781 0.11448 -0.00274 0.10230 2.50542 A13 1.93977 0.00014 -0.11944 0.01387 -0.09520 1.84457 A14 1.93144 0.00501 0.21852 0.00939 0.22884 2.16028 A15 1.83738 0.00077 -0.02857 0.00476 -0.02821 1.80917 A16 1.93088 0.00070 -0.07010 0.01546 -0.05324 1.87765 A17 1.91916 -0.00715 0.08607 -0.04409 0.04245 1.96161 A18 1.90276 0.00041 -0.09070 -0.00105 -0.09183 1.81094 A19 2.06486 -0.00115 -0.03253 -0.01514 -0.04876 2.01609 A20 2.04231 0.00139 -0.05794 0.03264 -0.02498 2.01733 A21 2.17438 -0.00002 0.09010 -0.01491 0.07526 2.24965 A22 2.07817 -0.00267 -0.04470 -0.01354 -0.06281 2.01536 A23 2.04022 0.00073 -0.04181 0.02382 -0.01732 2.02290 A24 2.16353 0.00214 0.08940 -0.00827 0.08089 2.24441 A25 2.16059 0.00001 0.00644 -0.00279 0.00365 2.16424 A26 2.16892 -0.00039 0.00242 -0.00134 0.00108 2.17000 A27 1.95367 0.00038 -0.00886 0.00413 -0.00473 1.94895 A28 2.16335 -0.00055 0.00352 -0.00299 0.00046 2.16381 A29 2.16375 -0.00052 0.00168 -0.00297 -0.00137 2.16238 A30 1.95585 0.00105 -0.00539 0.00584 0.00037 1.95622 A31 1.81349 -0.00161 -0.04495 0.00554 -0.03785 1.77564 A32 1.55304 0.00916 -0.09596 0.03370 -0.06746 1.48558 A33 2.15653 0.00177 -0.02517 0.01980 -0.01190 2.14463 A34 2.27867 -0.01526 0.07904 -0.08337 -0.02257 2.25610 D1 1.07076 -0.00167 -0.00139 -0.01172 -0.01618 1.05458 D2 -2.49916 0.00062 0.02753 0.01671 0.05506 -2.44409 D3 -2.94136 0.00055 0.01216 -0.00327 0.01177 -2.92960 D4 -0.22809 0.00284 0.04108 0.02516 0.08301 -0.14508 D5 -0.98777 -0.00619 -0.03921 -0.03030 -0.06528 -1.05305 D6 1.72550 -0.00390 -0.01029 -0.00187 0.00596 1.73146 D7 -1.21550 0.01086 0.06017 0.07753 0.13963 -1.07587 D8 1.97811 0.00661 0.01281 0.03676 0.05610 2.03422 D9 2.80673 0.00043 -0.13501 0.05387 -0.06762 2.73910 D10 -0.28285 -0.00382 -0.18238 0.01309 -0.15115 -0.43400 D11 0.68550 0.00660 0.13116 0.05366 0.17814 0.86364 D12 -2.40408 0.00236 0.08379 0.01288 0.09462 -2.30946 D13 1.81323 -0.01331 -0.14080 -0.08797 -0.23949 1.57374 D14 -0.19591 -0.00944 -0.19722 -0.06557 -0.26240 -0.45831 D15 -2.40600 -0.00496 0.04913 -0.07388 -0.03404 -2.44004 D16 -0.16455 -0.00129 0.03540 -0.00992 0.02005 -0.14450 D17 2.99432 -0.00151 0.02783 -0.01443 0.00944 3.00375 D18 -2.98444 -0.00574 -0.08883 -0.03179 -0.10087 -3.08531 D19 0.17443 -0.00595 -0.09639 -0.03629 -0.11149 0.06294 D20 0.00907 0.00201 0.01502 0.01868 0.04443 0.05350 D21 3.12563 0.00114 0.00071 0.01241 0.02385 -3.13370 D22 2.64501 0.00810 0.11356 0.07038 0.17321 2.81822 D23 -0.52160 0.00722 0.09926 0.06411 0.15263 -0.36897 D24 -0.84440 0.00307 -0.01278 0.02613 0.00268 -0.84172 D25 -2.99707 -0.00149 -0.00790 -0.01018 -0.01620 -3.01327 D26 1.23275 -0.00494 0.00622 -0.01640 -0.00822 1.22453 D27 2.27523 0.00291 -0.01256 0.03119 0.01363 2.28886 D28 0.12255 -0.00165 -0.00768 -0.00512 -0.00525 0.11730 D29 -1.93081 -0.00510 0.00644 -0.01134 0.00273 -1.92808 D30 -0.02619 0.00056 0.00603 0.00845 0.01464 -0.01155 D31 3.11429 0.00052 0.00658 0.00783 0.01457 3.12886 D32 3.14057 0.00041 -0.00182 0.00152 -0.00046 3.14011 D33 -0.00213 0.00037 -0.00127 0.00090 -0.00053 -0.00266 D34 1.14167 -0.00773 -0.07628 -0.06850 -0.14564 0.99603 D35 -2.05851 -0.00374 -0.08057 -0.02251 -0.10187 -2.16037 D36 -2.98852 -0.00070 0.07202 -0.03567 0.04019 -2.94833 D37 0.09449 0.00328 0.06773 0.01032 0.08396 0.17845 D38 -0.88576 -0.00440 -0.02777 -0.05572 -0.07984 -0.96560 D39 2.19725 -0.00042 -0.03206 -0.00973 -0.03607 2.16118 D40 3.10150 0.00564 0.13412 0.03809 0.16536 -3.01633 D41 -1.01022 0.00989 0.06256 0.06922 0.13361 -0.87661 D42 -1.09082 0.00251 0.02372 0.03422 0.05795 -1.03287 D43 1.08065 0.00676 -0.04784 0.06535 0.02620 1.10684 D44 1.02884 -0.00084 -0.06384 0.02503 -0.03840 0.99044 D45 -3.08288 0.00340 -0.13540 0.05616 -0.07015 3.13015 D46 -0.06586 0.00208 -0.05646 0.02680 -0.02183 -0.08769 D47 3.01980 0.00658 -0.01330 0.07164 0.07037 3.09017 D48 3.13913 -0.00228 -0.04682 -0.02469 -0.06806 3.07107 D49 -0.05839 0.00222 -0.00366 0.02016 0.02414 -0.03425 D50 -0.56321 -0.00008 0.16663 0.00952 0.16603 -0.39718 D51 1.28790 0.00455 0.03344 0.04274 0.07471 1.36261 Item Value Threshold Converged? Maximum Force 0.054784 0.000450 NO RMS Force 0.009169 0.000300 NO Maximum Displacement 1.774092 0.001800 NO RMS Displacement 0.370663 0.001200 NO Predicted change in Energy=-9.244698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494565 2.261920 0.122341 2 6 0 0.660234 1.780657 -0.936038 3 6 0 0.728668 0.088498 -0.612525 4 6 0 1.657571 -0.318151 0.384732 5 6 0 2.920911 0.355103 0.049438 6 6 0 2.860680 1.670478 -0.027560 7 1 0 1.616580 3.311480 0.455684 8 1 0 1.892899 -1.377789 0.612836 9 1 0 3.779654 -0.298399 -0.086859 10 1 0 3.665678 2.376269 -0.215418 11 6 0 -0.163098 -0.350502 -1.457342 12 1 0 -0.736501 0.289663 -2.123850 13 6 0 -0.270160 2.042529 -1.814796 14 1 0 -0.702231 3.031071 -1.968012 15 1 0 -0.674397 1.308585 -2.505975 16 1 0 -0.424426 -1.397701 -1.583658 17 16 0 0.862685 0.362307 2.070843 18 8 0 1.930051 0.080646 3.039253 19 8 0 0.739776 1.779692 1.277733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431044 0.000000 3 C 2.418757 1.724165 0.000000 4 C 2.598497 2.672847 1.422233 0.000000 5 C 2.382380 2.848513 2.305472 1.470279 0.000000 6 C 1.496177 2.383156 2.718514 2.360530 1.319003 7 H 1.107962 2.279234 3.509568 3.630556 3.256759 8 H 3.694150 3.727499 2.237619 1.109163 2.092162 9 H 3.438115 3.843742 3.120020 2.173942 1.087695 10 H 2.200202 3.147497 3.744010 3.413586 2.170239 11 C 3.473902 2.343388 1.304486 2.590197 3.504194 12 H 3.729990 2.363224 2.114543 3.520512 4.254894 13 C 2.629617 1.306303 2.502269 3.758575 4.062722 14 H 3.128431 2.117739 3.541688 4.724549 4.935390 15 H 3.538543 2.113952 2.653744 4.054693 4.512815 16 H 4.470547 3.420213 2.116959 3.061813 4.114681 17 S 2.793646 3.330770 2.700628 1.984398 2.884861 18 O 3.668239 4.506152 3.844328 2.698104 3.161665 19 O 1.461910 2.215199 2.536401 2.457792 2.880193 6 7 8 9 10 6 C 0.000000 7 H 2.115229 0.000000 8 H 3.261694 4.700031 0.000000 9 H 2.173593 4.243167 2.283529 0.000000 10 H 1.086946 2.350276 4.233403 2.680180 0.000000 11 C 3.907924 4.498559 3.093231 4.174474 4.861808 12 H 4.386433 4.617614 4.145309 4.989069 5.232133 13 C 3.624195 3.213270 4.719195 4.986652 4.261480 14 H 4.279124 3.365980 5.730054 5.891638 4.751735 15 H 4.332467 4.246361 4.851247 5.317244 5.022235 16 H 4.756794 5.522772 3.192957 4.595994 5.730958 17 S 3.179086 3.445971 2.493002 3.687942 4.140024 18 O 3.577566 4.148660 2.831239 3.652024 4.344556 19 O 2.492780 1.947030 3.426582 3.927013 3.338608 11 12 13 14 15 11 C 0.000000 12 H 1.087582 0.000000 13 C 2.421948 1.839981 0.000000 14 H 3.462150 2.746047 1.089668 0.000000 15 H 2.028208 1.089991 1.086190 1.804754 0.000000 16 H 1.086681 1.798999 3.451436 4.454091 2.870042 17 S 3.742782 4.489779 4.382314 5.087594 4.919891 18 O 4.978607 5.814793 5.679058 6.380174 6.248243 19 O 3.582393 3.996291 3.263861 3.765660 4.066727 16 17 18 19 16 H 0.000000 17 S 4.255545 0.000000 18 O 5.394476 1.468476 0.000000 19 O 4.431563 1.628837 2.721482 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 -0.448875 -1.373736 -0.371547 2 6 0 -1.600111 -0.527111 -0.295597 3 6 0 -0.900412 0.844831 0.479607 4 6 0 0.430721 0.681487 0.953051 5 6 0 0.435496 -0.587224 1.696066 6 6 0 0.046684 -1.646809 1.013516 7 1 0 -0.340499 -2.307314 -0.958289 8 1 0 0.962000 1.433751 1.571181 9 1 0 0.772671 -0.525742 2.728351 10 1 0 0.010466 -2.684551 1.334811 11 6 0 -1.889148 1.692004 0.399714 12 1 0 -2.844802 1.468956 -0.069125 13 6 0 -2.791995 -0.240755 -0.747083 14 1 0 -3.311162 -0.823071 -1.507839 15 1 0 -3.397767 0.582093 -0.378614 16 1 0 -1.861714 2.704780 0.792661 17 16 0 1.511020 0.588269 -0.708906 18 8 0 2.838243 0.243508 -0.183512 19 8 0 0.429297 -0.533175 -1.183614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8043065 0.9180339 0.8738007 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.5716284622 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981653 -0.180069 0.014924 -0.060912 Ang= -21.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872949871414E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0025 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 0.019666447 0.035454676 0.033787025 2 6 -0.006611450 -0.081513516 0.010659144 3 6 -0.023261015 0.070708746 -0.040902771 4 6 0.002795902 -0.034781286 0.033897770 5 6 0.022155384 -0.018817427 0.011951002 6 6 0.013796916 0.026880042 -0.003379921 7 1 -0.008453541 0.010383247 -0.009941349 8 1 -0.011822657 -0.004085226 -0.007249908 9 1 0.003765125 0.005144545 0.001087281 10 1 0.001133192 -0.004409399 -0.000057959 11 6 -0.008018640 -0.090639250 0.007531044 12 1 -0.015209178 -0.048321611 -0.000962863 13 6 0.001635444 0.083157983 -0.007516596 14 1 0.005053008 -0.000712385 -0.002909986 15 1 -0.008905298 0.034464801 -0.022358656 16 1 -0.000077171 0.001163072 0.000538997 17 16 0.035820949 -0.011283037 -0.029522513 18 8 -0.014046932 0.007373410 -0.007573736 19 8 -0.009416485 0.019832616 0.032923994 ------------------------------------------------------------------- Cartesian Forces: Max 0.090639250 RMS 0.028243235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.223004474 RMS 0.041387382 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.48D-02 DEPred=-9.24D-02 R= 3.77D-01 Trust test= 3.77D-01 RLast= 1.53D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00750 0.01255 0.01886 0.01947 0.02342 Eigenvalues --- 0.02804 0.02833 0.02834 0.02841 0.02971 Eigenvalues --- 0.03457 0.04627 0.05377 0.05621 0.06727 Eigenvalues --- 0.08377 0.09217 0.10277 0.11479 0.11958 Eigenvalues --- 0.14448 0.15115 0.15991 0.16000 0.16001 Eigenvalues --- 0.16003 0.16214 0.16347 0.17871 0.21222 Eigenvalues --- 0.23728 0.25097 0.32606 0.34663 0.34708 Eigenvalues --- 0.34951 0.34964 0.35594 0.35935 0.36000 Eigenvalues --- 0.36052 0.36082 0.40671 0.47588 0.49912 Eigenvalues --- 0.51705 0.55034 0.58633 0.68562 1.16841 Eigenvalues --- 1.26920 RFO step: Lambda=-1.38166612D-01 EMin= 7.50008824D-03 Quartic linear search produced a step of -0.31839. Iteration 1 RMS(Cart)= 0.18324962 RMS(Int)= 0.01879081 Iteration 2 RMS(Cart)= 0.05030056 RMS(Int)= 0.00244579 Iteration 3 RMS(Cart)= 0.00197388 RMS(Int)= 0.00217813 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00217813 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00217813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70428 0.05570 0.00500 0.07227 0.07953 2.78381 R2 2.82736 0.01714 0.00128 -0.00737 -0.00630 2.82106 R3 2.09375 0.00591 -0.00409 0.01011 0.00602 2.09977 R4 2.76261 0.00382 0.04078 -0.05881 -0.01612 2.74649 R5 3.25820 0.10018 0.37254 -0.37364 -0.00336 3.25484 R6 2.46855 0.04707 -0.00375 0.03989 0.03615 2.50470 R7 2.68763 0.05061 0.01666 0.03566 0.04951 2.73714 R8 2.46512 0.05770 -0.00628 0.05271 0.04643 2.51155 R9 2.77842 0.01179 0.01082 -0.01684 -0.00490 2.77353 R10 2.09601 -0.00010 0.00980 -0.01512 -0.00531 2.09070 R11 3.74997 -0.01658 -0.01320 -0.03524 -0.04979 3.70018 R12 2.49256 0.01379 0.00647 0.02029 0.02761 2.52017 R13 2.05545 -0.00025 0.00032 -0.00036 -0.00004 2.05541 R14 2.05403 -0.00201 0.00180 -0.00407 -0.00227 2.05176 R15 2.05523 -0.01983 -0.00110 -0.01839 -0.01949 2.03574 R16 2.05353 -0.00116 -0.00089 -0.00062 -0.00151 2.05202 R17 2.05917 -0.00224 -0.00124 -0.00158 -0.00282 2.05636 R18 2.05260 -0.00575 -0.00084 -0.00509 -0.00594 2.04667 R19 2.77502 -0.01662 -0.00009 -0.01478 -0.01487 2.76015 R20 3.07806 -0.00351 -0.04733 0.01137 -0.03470 3.04336 A1 1.90213 0.00222 0.00027 0.00755 0.01140 1.91353 A2 2.22093 -0.01429 -0.07355 0.08085 0.00427 2.22521 A3 1.74423 0.01245 -0.00513 0.03233 0.02591 1.77015 A4 1.87974 -0.00105 0.04096 -0.06460 -0.02156 1.85819 A5 2.00447 0.00274 -0.01175 0.01920 0.00661 2.01108 A6 1.70273 0.00021 0.04610 -0.07206 -0.02531 1.67742 A7 1.73975 -0.00283 -0.02499 0.03137 0.00946 1.74921 A8 2.57802 -0.15746 -0.04589 -0.16289 -0.21172 2.36631 A9 1.92969 0.15417 0.05996 0.13896 0.20326 2.13295 A10 2.02429 -0.03734 -0.08219 0.05180 -0.03534 1.98895 A11 1.75344 0.22300 0.11471 0.15151 0.26867 2.02212 A12 2.50542 -0.18566 -0.03257 -0.20321 -0.23330 2.27212 A13 1.84457 0.03195 0.03031 0.02777 0.05618 1.90075 A14 2.16028 -0.02283 -0.07286 0.06157 -0.01136 2.14892 A15 1.80917 0.00179 0.00898 -0.00837 0.00210 1.81127 A16 1.87765 0.00034 0.01695 -0.02584 -0.00983 1.86782 A17 1.96161 -0.02190 -0.01352 -0.02949 -0.04290 1.91871 A18 1.81094 0.00617 0.02924 -0.03355 -0.00424 1.80670 A19 2.01609 -0.00489 0.01553 -0.03038 -0.01408 2.00201 A20 2.01733 0.00881 0.00795 0.00494 0.01261 2.02995 A21 2.24965 -0.00393 -0.02396 0.02579 0.00156 2.25121 A22 2.01536 0.00907 0.02000 -0.02380 -0.00390 2.01145 A23 2.02290 -0.00006 0.00551 -0.00122 0.00473 2.02763 A24 2.24441 -0.00896 -0.02575 0.02375 -0.00130 2.24311 A25 2.16424 0.06345 -0.00116 0.10406 0.10287 2.26711 A26 2.17000 -0.03176 -0.00034 -0.05121 -0.05158 2.11842 A27 1.94895 -0.03168 0.00150 -0.05284 -0.05137 1.89758 A28 2.16381 -0.02704 -0.00015 -0.04393 -0.04442 2.11939 A29 2.16238 0.05217 0.00044 0.08320 0.08330 2.24568 A30 1.95622 -0.02574 -0.00012 -0.04142 -0.04188 1.91434 A31 1.77564 -0.00183 0.01205 -0.02102 -0.00931 1.76633 A32 1.48558 0.03411 0.02148 0.03480 0.05672 1.54230 A33 2.14463 -0.00626 0.00379 -0.01970 -0.01541 2.12922 A34 2.25610 -0.03378 0.00719 -0.07675 -0.06507 2.19102 D1 1.05458 0.00719 0.00515 0.00724 0.01295 1.06753 D2 -2.44409 0.03253 -0.01753 0.10008 0.07858 -2.36551 D3 -2.92960 -0.00793 -0.00375 -0.00020 -0.00364 -2.93324 D4 -0.14508 0.01740 -0.02643 0.09264 0.06198 -0.08310 D5 -1.05305 -0.00309 0.02078 -0.03392 -0.01324 -1.06629 D6 1.73146 0.02224 -0.00190 0.05892 0.05239 1.78385 D7 -1.07587 -0.00948 -0.04446 0.05183 0.00679 -1.06908 D8 2.03422 -0.00818 -0.01786 0.01366 -0.00534 2.02888 D9 2.73910 0.00968 0.02153 -0.00837 0.01053 2.74963 D10 -0.43400 0.01098 0.04812 -0.04654 -0.00160 -0.43560 D11 0.86364 0.00873 -0.05672 0.10688 0.05018 0.91382 D12 -2.30946 0.01003 -0.03013 0.06871 0.03805 -2.27141 D13 1.57374 0.00821 0.07625 -0.10971 -0.03076 1.54298 D14 -0.45831 -0.00309 0.08354 -0.14634 -0.06354 -0.52185 D15 -2.44004 -0.00294 0.01084 -0.03780 -0.02683 -2.46687 D16 -0.14450 -0.01745 -0.00638 -0.02141 -0.02458 -0.16907 D17 3.00375 -0.01730 -0.00301 -0.03073 -0.03285 2.97090 D18 -3.08531 0.03121 0.03212 -0.00899 0.01464 -3.07067 D19 0.06294 0.03136 0.03550 -0.01831 0.00636 0.06930 D20 0.05350 0.00227 -0.01415 0.03269 0.01997 0.07347 D21 -3.13370 -0.01607 -0.00759 -0.03165 -0.03779 3.11170 D22 2.81822 0.00607 -0.05515 0.11267 0.05607 2.87429 D23 -0.36897 -0.01228 -0.04860 0.04833 -0.00169 -0.37066 D24 -0.84172 0.01139 -0.00085 0.02187 0.02121 -0.82051 D25 -3.01327 -0.00291 0.00516 -0.01786 -0.01264 -3.02590 D26 1.22453 0.00126 0.00262 -0.00314 -0.00184 1.22270 D27 2.28886 0.01436 -0.00434 0.04064 0.03414 2.32299 D28 0.11730 0.00006 0.00167 0.00091 0.00029 0.11760 D29 -1.92808 0.00423 -0.00087 0.01563 0.01109 -1.91699 D30 -0.01155 -0.00371 -0.00466 -0.00152 -0.00634 -0.01790 D31 3.12886 0.00153 -0.00464 0.01395 0.00916 3.13801 D32 3.14011 -0.00583 0.00015 -0.01865 -0.01835 3.12176 D33 -0.00266 -0.00059 0.00017 -0.00318 -0.00285 -0.00551 D34 0.99603 0.01022 0.04637 -0.04951 -0.00385 0.99218 D35 -2.16037 0.00923 0.03243 -0.02676 0.00490 -2.15547 D36 -2.94833 0.00445 -0.01280 0.02979 0.01604 -2.93229 D37 0.17845 0.00345 -0.02673 0.05254 0.02480 0.20324 D38 -0.96560 0.00055 0.02542 -0.04126 -0.01581 -0.98141 D39 2.16118 -0.00044 0.01148 -0.01850 -0.00705 2.15413 D40 -3.01633 -0.01665 -0.05265 0.03573 -0.01566 -3.03198 D41 -0.87661 -0.01656 -0.04254 0.02162 -0.02040 -0.89701 D42 -1.03287 0.01195 -0.01845 0.05042 0.03151 -1.00136 D43 1.10684 0.01204 -0.00834 0.03631 0.02677 1.13361 D44 0.99044 0.00556 0.01223 -0.01337 -0.00142 0.98901 D45 3.13015 0.00565 0.02234 -0.02748 -0.00617 3.12399 D46 -0.08769 0.00694 0.00695 0.01014 0.01590 -0.07179 D47 3.09017 0.00518 -0.02241 0.05478 0.02970 3.11987 D48 3.07107 0.00796 0.02167 -0.01591 0.00572 3.07679 D49 -0.03425 0.00621 -0.00769 0.02873 0.01951 -0.01474 D50 -0.39718 -0.00597 -0.05286 0.06906 0.01818 -0.37900 D51 1.36261 0.01352 -0.02379 0.06563 0.04217 1.40478 Item Value Threshold Converged? Maximum Force 0.223004 0.000450 NO RMS Force 0.041387 0.000300 NO Maximum Displacement 1.222764 0.001800 NO RMS Displacement 0.223113 0.001200 NO Predicted change in Energy=-1.327815D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472399 2.261002 0.119073 2 6 0 0.631453 1.776751 -0.989267 3 6 0 0.673907 0.081607 -0.687110 4 6 0 1.631683 -0.311464 0.325861 5 6 0 2.910875 0.355182 0.055012 6 6 0 2.844495 1.685842 -0.003892 7 1 0 1.600210 3.309901 0.462768 8 1 0 1.860830 -1.367315 0.563948 9 1 0 3.776478 -0.292674 -0.063525 10 1 0 3.648401 2.396257 -0.170894 11 6 0 -0.165466 -0.656562 -1.406099 12 1 0 -0.887783 -0.357396 -2.147222 13 6 0 -0.238862 2.323617 -1.826078 14 1 0 -0.426260 3.395531 -1.829492 15 1 0 -0.787524 1.854792 -2.633648 16 1 0 -0.211031 -1.735308 -1.290478 17 16 0 0.859845 0.375591 1.989048 18 8 0 1.932080 0.089816 2.938793 19 8 0 0.713410 1.811186 1.274028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473128 0.000000 3 C 2.457088 1.722387 0.000000 4 C 2.585675 2.662830 1.448430 0.000000 5 C 2.388612 2.882211 2.372680 1.467688 0.000000 6 C 1.492842 2.424207 2.784207 2.359847 1.333616 7 H 1.111148 2.323240 3.549949 3.624089 3.257986 8 H 3.676068 3.716046 2.252400 1.106351 2.080530 9 H 3.444326 3.876945 3.186674 2.179936 1.087675 10 H 2.199400 3.186769 3.804169 3.412576 2.181964 11 C 3.677081 2.594193 1.329054 2.519627 3.552793 12 H 4.190771 2.864179 2.182551 3.530717 4.448304 13 C 2.591514 1.325430 2.675258 3.882452 4.163422 14 H 2.947705 2.108360 3.673894 4.756311 4.891988 15 H 3.584652 2.173379 3.011475 4.393623 4.812056 16 H 4.559743 3.624233 2.109110 2.834691 3.990837 17 S 2.725216 3.299359 2.698670 1.958053 2.819155 18 O 3.588339 4.468449 3.837999 2.660578 3.056902 19 O 1.453382 2.265040 2.615161 2.499578 2.904273 6 7 8 9 10 6 C 0.000000 7 H 2.098472 0.000000 8 H 3.257576 4.685563 0.000000 9 H 2.187847 4.241659 2.284356 0.000000 10 H 1.085747 2.330528 4.230825 2.694120 0.000000 11 C 4.063607 4.726848 2.914126 4.180172 5.038950 12 H 4.764303 5.143075 3.990646 5.108945 5.662636 13 C 3.637885 3.097379 4.872772 5.106322 4.225603 14 H 4.117486 3.060779 5.800348 5.863830 4.511359 15 H 4.487285 4.172099 5.255509 5.661030 5.102527 16 H 4.764011 5.639910 2.804803 4.414389 5.763550 17 S 3.102806 3.389372 2.463859 3.628551 4.065032 18 O 3.469754 4.075510 2.787148 3.544293 4.235042 19 O 2.488034 1.921120 3.453064 3.949388 3.323294 11 12 13 14 15 11 C 0.000000 12 H 1.077268 0.000000 13 C 3.010521 2.777061 0.000000 14 H 4.082491 3.794525 1.088177 0.000000 15 H 2.863692 2.267254 1.083050 1.775121 0.000000 16 H 1.085881 1.758023 4.094205 5.163561 3.876244 17 S 3.693727 4.549747 4.422347 5.035410 5.125542 18 O 4.882096 5.832596 5.692702 6.263071 6.446975 19 O 3.747703 4.355630 3.283301 3.666174 4.186243 16 17 18 19 16 H 0.000000 17 S 4.044497 0.000000 18 O 5.080426 1.460606 0.000000 19 O 4.473130 1.610475 2.686953 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 -0.465773 -1.403611 -0.049617 2 6 0 -1.643915 -0.523178 -0.132825 3 6 0 -0.924923 0.988644 0.272216 4 6 0 0.436109 0.881815 0.756084 5 6 0 0.500607 -0.184262 1.762775 6 6 0 0.082929 -1.377599 1.338485 7 1 0 -0.379883 -2.453691 -0.402611 8 1 0 1.003973 1.741864 1.158402 9 1 0 0.883131 0.098813 2.740825 10 1 0 0.051769 -2.316150 1.883460 11 6 0 -1.690210 2.060622 0.094496 12 1 0 -2.696990 2.136244 -0.281248 13 6 0 -2.854561 -0.609601 -0.665395 14 1 0 -3.201642 -1.525187 -1.140123 15 1 0 -3.659445 0.114534 -0.637342 16 1 0 -1.328094 3.058205 0.324358 17 16 0 1.456373 0.362557 -0.832438 18 8 0 2.776207 0.120648 -0.255472 19 8 0 0.396746 -0.827213 -1.067530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6811051 0.9378745 0.8654259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9278930020 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992992 0.117159 -0.011406 0.010528 Ang= 13.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206092930066E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008925207 0.028289647 0.015058691 2 6 -0.019518649 -0.083597240 0.010547247 3 6 -0.030203487 0.064841441 -0.050037167 4 6 -0.001968323 -0.022777293 0.025823957 5 6 0.016751695 0.001193534 0.004845152 6 6 0.012355660 0.005088199 -0.004003360 7 1 -0.009576822 0.011414105 -0.014454886 8 1 -0.011961422 -0.006492581 -0.008435902 9 1 0.002896377 0.005815951 0.001565653 10 1 0.001356171 -0.004723119 0.000838025 11 6 0.002835731 -0.013276865 0.007214820 12 1 0.003757158 0.007273641 0.001369980 13 6 0.012677014 0.009646193 0.000021044 14 1 0.002846583 -0.000111165 -0.001041792 15 1 0.000721922 -0.005696489 0.007418153 16 1 0.000345762 -0.000397626 0.000680118 17 16 0.022314951 -0.019813731 -0.018609105 18 8 -0.007221651 0.005479059 -0.000368435 19 8 -0.007333879 0.017844340 0.021567807 ------------------------------------------------------------------- Cartesian Forces: Max 0.083597240 RMS 0.019406919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048612461 RMS 0.009312931 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.67D-02 DEPred=-1.33D-01 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 2.4000D+00 1.6792D+00 Trust test= 5.02D-01 RLast= 5.60D-01 DXMaxT set to 1.68D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00750 0.01243 0.01921 0.01981 0.02346 Eigenvalues --- 0.02812 0.02834 0.02838 0.02842 0.03000 Eigenvalues --- 0.03422 0.04585 0.05006 0.05443 0.06863 Eigenvalues --- 0.08442 0.09425 0.09966 0.11442 0.12019 Eigenvalues --- 0.14636 0.14884 0.15981 0.16000 0.16001 Eigenvalues --- 0.16004 0.16223 0.16374 0.17769 0.20986 Eigenvalues --- 0.23864 0.24996 0.32366 0.34707 0.34748 Eigenvalues --- 0.34955 0.34965 0.35775 0.35951 0.36002 Eigenvalues --- 0.36052 0.36102 0.40589 0.47644 0.49885 Eigenvalues --- 0.53375 0.55554 0.58603 0.92871 1.16993 Eigenvalues --- 1.26268 RFO step: Lambda=-1.16920617D-01 EMin= 7.49801127D-03 Quartic linear search produced a step of 0.48213. Iteration 1 RMS(Cart)= 0.14828931 RMS(Int)= 0.03476171 Iteration 2 RMS(Cart)= 0.04019559 RMS(Int)= 0.00987994 Iteration 3 RMS(Cart)= 0.01463675 RMS(Int)= 0.00479500 Iteration 4 RMS(Cart)= 0.00006529 RMS(Int)= 0.00479490 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00479490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78381 0.02046 0.03834 0.04775 0.08873 2.87254 R2 2.82106 0.01405 -0.00304 0.00410 -0.00056 2.82050 R3 2.09977 0.00520 0.00290 0.01155 0.01446 2.11422 R4 2.74649 0.01032 -0.00777 -0.00452 -0.00754 2.73895 R5 3.25484 -0.04861 -0.00162 -0.53367 -0.54077 2.71407 R6 2.50470 -0.01312 0.01743 -0.02178 -0.00436 2.50034 R7 2.73714 0.02814 0.02387 0.05440 0.07347 2.81061 R8 2.51155 -0.00584 0.02238 -0.01529 0.00709 2.51864 R9 2.77353 0.02313 -0.00236 0.02109 0.02217 2.79569 R10 2.09070 0.00190 -0.00256 -0.00373 -0.00630 2.08440 R11 3.70018 -0.01118 -0.02400 -0.04722 -0.07457 3.62561 R12 2.52017 0.00665 0.01331 0.02654 0.04203 2.56220 R13 2.05541 -0.00133 -0.00002 -0.00331 -0.00333 2.05208 R14 2.05176 -0.00222 -0.00109 -0.00524 -0.00634 2.04543 R15 2.03574 -0.00144 -0.00940 -0.00583 -0.01523 2.02051 R16 2.05202 0.00045 -0.00073 0.00270 0.00197 2.05398 R17 2.05636 -0.00060 -0.00136 0.00058 -0.00078 2.05558 R18 2.04667 -0.00343 -0.00286 -0.00916 -0.01203 2.03464 R19 2.76015 -0.00661 -0.00717 -0.00584 -0.01301 2.74713 R20 3.04336 0.01089 -0.01673 0.01599 0.00230 3.04565 A1 1.91353 -0.00839 0.00550 -0.02434 -0.01227 1.90126 A2 2.22521 -0.00082 0.00206 0.01586 0.01205 2.23725 A3 1.77015 -0.00653 0.01249 0.01020 0.02683 1.79697 A4 1.85819 0.00786 -0.01039 0.00942 0.00082 1.85901 A5 2.01108 0.00433 0.00319 0.00802 0.00172 2.01281 A6 1.67742 0.00537 -0.01220 -0.01590 -0.02875 1.64867 A7 1.74921 0.02297 0.00456 0.12402 0.13074 1.87994 A8 2.36631 -0.01720 -0.10207 -0.14552 -0.25404 2.11227 A9 2.13295 -0.00545 0.09800 0.04196 0.14311 2.27606 A10 1.98895 -0.00377 -0.01704 0.02805 0.00621 1.99516 A11 2.02212 0.00919 0.12953 0.08008 0.21158 2.23370 A12 2.27212 -0.00541 -0.11248 -0.10815 -0.21805 2.05407 A13 1.90075 0.00053 0.02709 0.02587 0.05042 1.95117 A14 2.14892 -0.00496 -0.00548 0.01482 0.00799 2.15691 A15 1.81127 0.00281 0.00101 0.00528 0.00671 1.81798 A16 1.86782 0.00622 -0.00474 0.01037 0.00365 1.87148 A17 1.91871 -0.00947 -0.02068 -0.05335 -0.07265 1.84605 A18 1.80670 0.00330 -0.00204 -0.01714 -0.01755 1.78915 A19 2.00201 0.00101 -0.00679 -0.01417 -0.02091 1.98111 A20 2.02995 0.00579 0.00608 0.01916 0.02435 2.05430 A21 2.25121 -0.00676 0.00075 -0.00467 -0.00474 2.24646 A22 2.01145 -0.00191 -0.00188 -0.03440 -0.04078 1.97068 A23 2.02763 0.00585 0.00228 0.02603 0.02963 2.05726 A24 2.24311 -0.00409 -0.00063 0.00609 0.00715 2.25027 A25 2.26711 -0.01054 0.04960 0.01040 0.05992 2.32703 A26 2.11842 0.00455 -0.02487 -0.00707 -0.03202 2.08640 A27 1.89758 0.00599 -0.02476 -0.00351 -0.02835 1.86923 A28 2.11939 0.00319 -0.02142 -0.00939 -0.03194 2.08745 A29 2.24568 -0.00860 0.04016 0.00677 0.04580 2.29147 A30 1.91434 0.00549 -0.02019 -0.00236 -0.02370 1.89063 A31 1.76633 0.00511 -0.00449 0.00269 0.00057 1.76691 A32 1.54230 0.01282 0.02734 0.04563 0.06980 1.61209 A33 2.12922 0.00212 -0.00743 -0.00963 -0.02123 2.10799 A34 2.19102 -0.01552 -0.03137 -0.08402 -0.11299 2.07803 D1 1.06753 -0.00110 0.00625 -0.00348 0.00298 1.07051 D2 -2.36551 0.00171 0.03789 0.10455 0.12800 -2.23751 D3 -2.93324 0.00019 -0.00176 -0.00170 0.00173 -2.93151 D4 -0.08310 0.00300 0.02988 0.10633 0.12675 0.04365 D5 -1.06629 0.00136 -0.00638 -0.00708 -0.00798 -1.07427 D6 1.78385 0.00417 0.02526 0.10096 0.11704 1.90089 D7 -1.06908 0.01226 0.00327 0.09224 0.09083 -0.97825 D8 2.02888 0.00870 -0.00257 0.04208 0.03693 2.06580 D9 2.74963 0.01374 0.00508 0.08346 0.08441 2.83404 D10 -0.43560 0.01018 -0.00077 0.03330 0.03051 -0.40509 D11 0.91382 0.00101 0.02419 0.09351 0.11728 1.03110 D12 -2.27141 -0.00255 0.01834 0.04335 0.06338 -2.20803 D13 1.54298 -0.01512 -0.01483 -0.17182 -0.17876 1.36422 D14 -0.52185 -0.00288 -0.03063 -0.15290 -0.18227 -0.70412 D15 -2.46687 -0.01612 -0.01293 -0.15738 -0.16812 -2.63499 D16 -0.16907 -0.00118 -0.01185 -0.01866 -0.02430 -0.19337 D17 2.97090 -0.00165 -0.01584 -0.03537 -0.04791 2.92299 D18 -3.07067 -0.00002 0.00706 -0.06398 -0.07675 3.13576 D19 0.06930 -0.00049 0.00307 -0.08069 -0.10037 -0.03106 D20 0.07347 -0.00038 0.00963 0.01872 0.03410 0.10757 D21 3.11170 0.00110 -0.01822 -0.04935 -0.06166 3.05004 D22 2.87429 0.00563 0.02703 0.14498 0.16611 3.04040 D23 -0.37066 0.00711 -0.00082 0.07691 0.07035 -0.30032 D24 -0.82051 0.00407 0.01023 0.03650 0.04445 -0.77606 D25 -3.02590 -0.00131 -0.00609 -0.01995 -0.02636 -3.05226 D26 1.22270 -0.00513 -0.00089 -0.01045 -0.01340 1.20930 D27 2.32299 0.00460 0.01646 0.05594 0.06500 2.38799 D28 0.11760 -0.00078 0.00014 -0.00052 -0.00580 0.11179 D29 -1.91699 -0.00461 0.00535 0.00899 0.00716 -1.90983 D30 -0.01790 0.00099 -0.00306 -0.00171 -0.00554 -0.02344 D31 3.13801 0.00048 0.00442 0.01633 0.01997 -3.12520 D32 3.12176 0.00044 -0.00885 -0.02150 -0.02958 3.09219 D33 -0.00551 -0.00007 -0.00138 -0.00346 -0.00407 -0.00958 D34 0.99218 -0.00635 -0.00186 -0.07576 -0.07877 0.91341 D35 -2.15547 -0.00052 0.00236 -0.02415 -0.02237 -2.17784 D36 -2.93229 -0.00752 0.00773 -0.02795 -0.02214 -2.95443 D37 0.20324 -0.00169 0.01196 0.02367 0.03426 0.23750 D38 -0.98141 -0.00498 -0.00762 -0.06791 -0.07307 -1.05448 D39 2.15413 0.00085 -0.00340 -0.01629 -0.01668 2.13745 D40 -3.03198 0.00278 -0.00755 0.02986 0.02154 -3.01044 D41 -0.89701 0.00819 -0.00984 0.03012 0.01642 -0.88059 D42 -1.00136 0.00057 0.01519 0.03837 0.05004 -0.95131 D43 1.13361 0.00599 0.01291 0.03863 0.04492 1.17854 D44 0.98901 0.00534 -0.00069 0.01894 0.01800 1.00702 D45 3.12399 0.01075 -0.00297 0.01920 0.01288 3.13687 D46 -0.07179 0.00620 0.00767 0.03932 0.04855 -0.02324 D47 3.11987 0.00998 0.01432 0.09648 0.10938 -3.05394 D48 3.07679 -0.00059 0.00276 -0.02030 -0.01556 3.06123 D49 -0.01474 0.00319 0.00941 0.03686 0.04527 0.03053 D50 -0.37900 -0.00483 0.00877 0.06343 0.07078 -0.30823 D51 1.40478 0.00956 0.02033 0.09447 0.11213 1.51691 Item Value Threshold Converged? Maximum Force 0.048612 0.000450 NO RMS Force 0.009313 0.000300 NO Maximum Displacement 0.646622 0.001800 NO RMS Displacement 0.136184 0.001200 NO Predicted change in Energy=-2.276385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412775 2.239113 0.125085 2 6 0 0.579099 1.607821 -0.978142 3 6 0 0.590950 0.186003 -0.775576 4 6 0 1.577776 -0.280425 0.234726 5 6 0 2.890568 0.380517 0.066172 6 6 0 2.813380 1.733497 0.023317 7 1 0 1.484402 3.319818 0.405538 8 1 0 1.773008 -1.344257 0.451055 9 1 0 3.763539 -0.254077 -0.053894 10 1 0 3.599095 2.453989 -0.164082 11 6 0 -0.181261 -0.731765 -1.356752 12 1 0 -0.978455 -0.676621 -2.067139 13 6 0 -0.153680 2.352426 -1.790088 14 1 0 -0.084082 3.436529 -1.734321 15 1 0 -0.737164 2.094840 -2.657526 16 1 0 -0.064554 -1.778443 -1.087967 17 16 0 0.880956 0.361841 1.902936 18 8 0 1.971131 0.038430 2.808601 19 8 0 0.701657 1.857121 1.328883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520084 0.000000 3 C 2.387854 1.436224 0.000000 4 C 2.527315 2.456396 1.487310 0.000000 5 C 2.375230 2.817757 2.456545 1.479418 0.000000 6 C 1.492547 2.451678 2.823501 2.372192 1.355858 7 H 1.118798 2.380142 3.466133 3.605502 3.275967 8 H 3.616153 3.490386 2.289887 1.103019 2.090914 9 H 3.431343 3.802835 3.283263 2.204893 1.085912 10 H 2.215803 3.240226 3.816624 3.423712 2.203251 11 C 3.682786 2.489008 1.332807 2.414689 3.563428 12 H 4.361804 2.971627 2.208005 3.462639 4.542894 13 C 2.476795 1.323125 2.505414 3.745627 4.074503 14 H 2.670539 2.087052 3.455543 4.522684 4.629203 15 H 3.519372 2.188622 2.991535 4.400676 4.849522 16 H 4.449129 3.448643 2.094355 2.586662 3.837432 17 S 2.639647 3.153442 2.699898 1.918591 2.722607 18 O 3.515114 4.328991 3.843567 2.623210 2.912612 19 O 1.449392 2.323690 2.689543 2.556143 2.926795 6 7 8 9 10 6 C 0.000000 7 H 2.104445 0.000000 8 H 3.276874 4.673217 0.000000 9 H 2.204363 4.263598 2.325012 0.000000 10 H 1.082394 2.355005 4.259068 2.715291 0.000000 11 C 4.117036 4.721804 2.731754 4.181755 5.085527 12 H 4.955470 5.305782 3.789141 5.168965 5.863131 13 C 3.531991 2.905157 4.732898 5.015260 4.091153 14 H 3.792742 2.655704 5.574995 5.590044 4.122720 15 H 4.463614 3.977222 5.271777 5.705491 5.014916 16 H 4.674524 5.533722 2.435927 4.248211 5.673568 17 S 3.024676 3.369863 2.411324 3.538054 4.004738 18 O 3.367557 4.096233 2.740273 3.390010 4.161976 19 O 2.485791 1.898615 3.488151 3.967915 3.313660 11 12 13 14 15 11 C 0.000000 12 H 1.069209 0.000000 13 C 3.114607 3.151529 0.000000 14 H 4.186488 4.222401 1.087765 0.000000 15 H 3.160813 2.843902 1.076686 1.754694 0.000000 16 H 1.086922 1.734359 4.191061 5.254910 4.232994 17 S 3.598590 4.505253 4.321034 4.859490 5.139982 18 O 4.751437 5.743187 5.569322 6.033997 6.437564 19 O 3.833342 4.558025 3.271836 3.534846 4.244782 16 17 18 19 16 H 0.000000 17 S 3.797408 0.000000 18 O 4.756919 1.453721 0.000000 19 O 4.432332 1.611691 2.666227 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 -0.453900 -1.373233 -0.070724 2 6 0 -1.589339 -0.363309 -0.109297 3 6 0 -1.038228 0.925888 0.202134 4 6 0 0.357146 0.887598 0.715512 5 6 0 0.542175 -0.178555 1.724352 6 6 0 0.125238 -1.398540 1.304651 7 1 0 -0.456783 -2.431378 -0.434080 8 1 0 0.898587 1.777680 1.077794 9 1 0 0.935415 0.107850 2.695197 10 1 0 0.075430 -2.327670 1.857654 11 6 0 -1.613421 2.119796 0.060318 12 1 0 -2.563885 2.436560 -0.313161 13 6 0 -2.783007 -0.696613 -0.572680 14 1 0 -2.986667 -1.731740 -0.837759 15 1 0 -3.709709 -0.149577 -0.607710 16 1 0 -1.060129 3.016368 0.327577 17 16 0 1.401674 0.355344 -0.803256 18 8 0 2.707155 0.159225 -0.194520 19 8 0 0.437967 -0.899449 -1.110357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6919430 0.9879129 0.8891863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.5049564776 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005848 -0.001520 -0.003073 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557786729348E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008382488 0.031784279 0.012468807 2 6 -0.007509963 0.027413678 0.009479008 3 6 -0.006546702 -0.039702666 -0.011807506 4 6 0.010896274 -0.013597872 0.025914862 5 6 0.007267272 0.021907534 -0.006352161 6 6 0.008642783 -0.023372232 -0.004356170 7 1 -0.010710200 0.007053075 -0.020154808 8 1 -0.010679436 -0.007403796 -0.011835706 9 1 0.001229128 0.005408721 0.003346964 10 1 0.001240640 -0.004695573 0.003980305 11 6 -0.005719917 -0.016605018 0.000527265 12 1 0.000629930 0.012108251 -0.003027080 13 6 0.005058754 0.018168520 -0.017957084 14 1 -0.002463426 0.002070535 0.000955585 15 1 -0.002698225 -0.009779461 0.005052431 16 1 0.000125710 -0.002411019 -0.000532578 17 16 0.002124716 -0.024510091 -0.003389199 18 8 0.000684565 0.003432917 0.006553543 19 8 0.000045609 0.012730219 0.011133521 ------------------------------------------------------------------- Cartesian Forces: Max 0.039702666 RMS 0.012765366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041976809 RMS 0.008221536 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.62D-02 DEPred=-2.28D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-01 DXNew= 2.8240D+00 2.7557D+00 Trust test= 1.15D+00 RLast= 9.19D-01 DXMaxT set to 2.76D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.01198 0.01634 0.01957 0.02362 Eigenvalues --- 0.02792 0.02834 0.02839 0.02939 0.02986 Eigenvalues --- 0.03537 0.04581 0.05092 0.06288 0.08302 Eigenvalues --- 0.08693 0.08879 0.11201 0.12001 0.12764 Eigenvalues --- 0.14437 0.15069 0.15863 0.15885 0.16000 Eigenvalues --- 0.16001 0.16355 0.16428 0.17716 0.19464 Eigenvalues --- 0.24125 0.24942 0.30549 0.34703 0.34741 Eigenvalues --- 0.34959 0.34966 0.35838 0.35958 0.35999 Eigenvalues --- 0.36053 0.36160 0.39148 0.46838 0.49393 Eigenvalues --- 0.51288 0.55866 0.57926 0.82604 1.17313 Eigenvalues --- 1.25756 RFO step: Lambda=-2.90003872D-02 EMin= 6.54872276D-03 Quartic linear search produced a step of -0.19435. Iteration 1 RMS(Cart)= 0.05764298 RMS(Int)= 0.00274819 Iteration 2 RMS(Cart)= 0.00254425 RMS(Int)= 0.00113185 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00113184 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87254 0.00823 -0.01725 0.04053 0.02238 2.89493 R2 2.82050 0.01528 0.00011 0.02827 0.02856 2.84907 R3 2.11422 0.00107 -0.00281 0.00586 0.00305 2.11727 R4 2.73895 0.01477 0.00147 0.05194 0.05235 2.79130 R5 2.71407 0.04198 0.10510 0.09434 0.20107 2.91514 R6 2.50034 0.01328 0.00085 0.00409 0.00494 2.50528 R7 2.81061 0.01646 -0.01428 0.05292 0.04036 2.85097 R8 2.51864 0.00896 -0.00138 -0.00053 -0.00191 2.51674 R9 2.79569 0.01749 -0.00431 0.04340 0.03825 2.83394 R10 2.08440 0.00293 0.00122 0.00797 0.00919 2.09360 R11 3.62561 0.00159 0.01449 -0.02274 -0.00763 3.61799 R12 2.56220 -0.00774 -0.00817 0.00639 -0.00255 2.55965 R13 2.05208 -0.00254 0.00065 -0.00684 -0.00619 2.04588 R14 2.04543 -0.00291 0.00123 -0.00777 -0.00654 2.03889 R15 2.02051 0.00217 0.00296 0.00107 0.00403 2.02455 R16 2.05398 0.00220 -0.00038 0.00559 0.00521 2.05919 R17 2.05558 0.00195 0.00015 0.00401 0.00416 2.05974 R18 2.03464 -0.00027 0.00234 -0.00554 -0.00320 2.03144 R19 2.74713 0.00383 0.00253 0.00108 0.00361 2.75074 R20 3.04565 0.02511 -0.00045 0.00241 0.00113 3.04678 A1 1.90126 -0.00376 0.00238 -0.02231 -0.02259 1.87868 A2 2.23725 -0.01137 -0.00234 -0.10424 -0.10420 2.13305 A3 1.79697 0.00052 -0.00521 0.00124 -0.00668 1.79029 A4 1.85901 0.01314 -0.00016 0.09747 0.09713 1.95614 A5 2.01281 -0.00852 -0.00034 -0.06183 -0.06031 1.95249 A6 1.64867 0.00878 0.00559 0.08274 0.09024 1.73891 A7 1.87994 0.00517 -0.02541 0.07568 0.04888 1.92882 A8 2.11227 0.00374 0.04937 -0.07544 -0.02618 2.08609 A9 2.27606 -0.00838 -0.02781 0.01675 -0.01211 2.26395 A10 1.99516 -0.00768 -0.00121 -0.04816 -0.04719 1.94797 A11 2.23370 -0.00799 -0.04112 0.06045 0.01832 2.25202 A12 2.05407 0.01568 0.04238 -0.01249 0.02873 2.08280 A13 1.95117 -0.00281 -0.00980 0.00939 -0.00049 1.95068 A14 2.15691 -0.00865 -0.00155 -0.07602 -0.07745 2.07945 A15 1.81798 0.00437 -0.00130 0.00989 0.00882 1.82680 A16 1.87148 0.00993 -0.00071 0.07190 0.07235 1.94383 A17 1.84605 -0.00755 0.01412 -0.07550 -0.06121 1.78484 A18 1.78915 0.00438 0.00341 0.05263 0.05650 1.84564 A19 1.98111 0.00797 0.00406 0.03618 0.04015 2.02125 A20 2.05430 0.00100 -0.00473 0.01135 0.00679 2.06109 A21 2.24646 -0.00896 0.00092 -0.04778 -0.04666 2.19980 A22 1.97068 0.00730 0.00793 0.02876 0.03754 2.00821 A23 2.05726 0.00081 -0.00576 0.01168 0.00574 2.06300 A24 2.25027 -0.00809 -0.00139 -0.04066 -0.04251 2.20775 A25 2.32703 -0.01699 -0.01165 -0.07513 -0.08681 2.24022 A26 2.08640 0.00938 0.00622 0.04001 0.04620 2.13260 A27 1.86923 0.00765 0.00551 0.03557 0.04104 1.91027 A28 2.08745 0.00804 0.00621 0.03543 0.04110 2.12855 A29 2.29147 -0.01307 -0.00890 -0.05602 -0.06546 2.22601 A30 1.89063 0.00580 0.00461 0.02943 0.03350 1.92413 A31 1.76691 0.00592 -0.00011 0.02593 0.02566 1.79257 A32 1.61209 0.00585 -0.01357 0.07235 0.05971 1.67181 A33 2.10799 -0.00422 0.00413 -0.03304 -0.02986 2.07813 A34 2.07803 -0.00165 0.02196 -0.01579 0.00598 2.08401 D1 1.07051 -0.00726 -0.00058 -0.05856 -0.05934 1.01117 D2 -2.23751 -0.00530 -0.02488 0.03884 0.01686 -2.22065 D3 -2.93151 -0.00274 -0.00034 -0.04020 -0.04013 -2.97164 D4 0.04365 -0.00079 -0.02463 0.05721 0.03608 0.07973 D5 -1.07427 0.00427 0.00155 0.02401 0.02374 -1.05053 D6 1.90089 0.00622 -0.02275 0.12142 0.09995 2.00084 D7 -0.97825 0.00246 -0.01765 0.04304 0.02609 -0.95216 D8 2.06580 0.00219 -0.00718 0.03843 0.03148 2.09729 D9 2.83404 0.00957 -0.01641 0.11848 0.10397 2.93802 D10 -0.40509 0.00930 -0.00593 0.11387 0.10937 -0.29572 D11 1.03110 -0.00457 -0.02279 -0.00780 -0.02933 1.00177 D12 -2.20803 -0.00484 -0.01232 -0.01241 -0.02393 -2.23196 D13 1.36422 -0.00317 0.03474 -0.08416 -0.05102 1.31319 D14 -0.70412 0.00550 0.03542 -0.02563 0.00854 -0.69558 D15 -2.63499 -0.01191 0.03267 -0.16453 -0.13083 -2.76582 D16 -0.19337 0.00138 0.00472 0.01996 0.02454 -0.16883 D17 2.92299 0.00233 0.00931 0.00956 0.01908 2.94207 D18 3.13576 -0.00261 0.01492 -0.07876 -0.06090 3.07486 D19 -0.03106 -0.00165 0.01951 -0.08917 -0.06636 -0.09742 D20 0.10757 -0.00399 -0.00663 -0.05052 -0.05694 0.05063 D21 3.05004 0.00247 0.01198 0.01802 0.03025 3.08029 D22 3.04040 0.00033 -0.03228 0.07443 0.04190 3.08230 D23 -0.30032 0.00679 -0.01367 0.14297 0.12909 -0.17123 D24 -0.77606 0.00433 -0.00864 0.02220 0.01373 -0.76232 D25 -3.05226 0.00108 0.00512 -0.02288 -0.01768 -3.06994 D26 1.20930 -0.00335 0.00260 -0.05631 -0.05292 1.15638 D27 2.38799 0.00380 -0.01263 0.03025 0.01862 2.40661 D28 0.11179 0.00055 0.00113 -0.01483 -0.01279 0.09900 D29 -1.90983 -0.00388 -0.00139 -0.04826 -0.04804 -1.95787 D30 -0.02344 0.00079 0.00108 0.01956 0.02080 -0.00264 D31 -3.12520 -0.00090 -0.00388 0.00139 -0.00233 -3.12753 D32 3.09219 0.00148 0.00575 0.00845 0.01404 3.10622 D33 -0.00958 -0.00022 0.00079 -0.00971 -0.00909 -0.01867 D34 0.91341 -0.00034 0.01531 -0.02792 -0.01217 0.90124 D35 -2.17784 -0.00036 0.00435 -0.02161 -0.01651 -2.19435 D36 -2.95443 -0.00572 0.00430 -0.05845 -0.05381 -3.00824 D37 0.23750 -0.00574 -0.00666 -0.05214 -0.05815 0.17935 D38 -1.05448 0.00001 0.01420 -0.00233 0.01042 -1.04406 D39 2.13745 -0.00001 0.00324 0.00398 0.00608 2.14354 D40 -3.01044 0.00084 -0.00419 -0.00301 -0.00763 -3.01807 D41 -0.88059 -0.00098 -0.00319 -0.01387 -0.01579 -0.89638 D42 -0.95131 -0.00364 -0.00973 -0.02084 -0.03014 -0.98146 D43 1.17854 -0.00545 -0.00873 -0.03170 -0.03830 1.14024 D44 1.00702 0.00632 -0.00350 0.05213 0.04773 1.05475 D45 3.13687 0.00451 -0.00250 0.04127 0.03957 -3.10675 D46 -0.02324 0.00004 -0.00944 0.02760 0.01864 -0.00460 D47 -3.05394 -0.00042 -0.02126 0.02849 0.00878 -3.04516 D48 3.06123 0.00050 0.00302 0.02296 0.02557 3.08679 D49 0.03053 0.00004 -0.00880 0.02386 0.01571 0.04624 D50 -0.30823 -0.00130 -0.01376 0.02265 0.01006 -0.29816 D51 1.51691 0.00851 -0.02179 0.09203 0.07017 1.58708 Item Value Threshold Converged? Maximum Force 0.041977 0.000450 NO RMS Force 0.008222 0.000300 NO Maximum Displacement 0.188309 0.001800 NO RMS Displacement 0.056865 0.001200 NO Predicted change in Energy=-2.039254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413215 2.303125 0.143396 2 6 0 0.560797 1.641674 -0.944110 3 6 0 0.565608 0.108170 -0.776655 4 6 0 1.579790 -0.335671 0.248293 5 6 0 2.884135 0.387061 0.089165 6 6 0 2.807132 1.738408 0.037872 7 1 0 1.419120 3.411675 0.305889 8 1 0 1.736653 -1.419175 0.418062 9 1 0 3.784829 -0.204112 -0.017430 10 1 0 3.620356 2.420610 -0.155417 11 6 0 -0.200157 -0.803143 -1.373984 12 1 0 -0.978877 -0.648799 -2.093393 13 6 0 -0.129264 2.399865 -1.784674 14 1 0 -0.074632 3.488131 -1.757792 15 1 0 -0.722672 2.077755 -2.621166 16 1 0 -0.109085 -1.867841 -1.160622 17 16 0 0.928470 0.361422 1.908222 18 8 0 2.015084 0.062370 2.829470 19 8 0 0.738638 1.874829 1.385698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531929 0.000000 3 C 2.526412 1.542627 0.000000 4 C 2.646128 2.523899 1.508668 0.000000 5 C 2.416164 2.835421 2.490580 1.499659 0.000000 6 C 1.507662 2.453501 2.888867 2.419183 1.354510 7 H 1.120411 2.330692 3.579599 3.751231 3.367719 8 H 3.746408 3.550626 2.265276 1.107884 2.165034 9 H 3.454947 3.828844 3.322247 2.224885 1.082635 10 H 2.230373 3.254179 3.881340 3.453111 2.176503 11 C 3.815011 2.596338 1.331799 2.453268 3.615279 12 H 4.408989 2.989600 2.166157 3.482574 4.556251 13 C 2.471043 1.325739 2.598233 3.812739 4.079611 14 H 2.689320 2.115479 3.577244 4.624170 4.667139 15 H 3.500801 2.156379 2.990175 4.399971 4.818028 16 H 4.627615 3.579429 2.123031 2.680464 3.950432 17 S 2.668295 3.148020 2.721097 1.914555 2.671002 18 O 3.549398 4.341551 3.886800 2.647714 2.893085 19 O 1.477093 2.348190 2.797641 2.624412 2.915065 6 7 8 9 10 6 C 0.000000 7 H 2.190487 0.000000 8 H 3.355711 4.842574 0.000000 9 H 2.175392 4.333016 2.420962 0.000000 10 H 1.078932 2.457733 4.315224 2.633487 0.000000 11 C 4.182894 4.817543 2.709641 4.251963 5.145271 12 H 4.957308 5.290973 3.778225 5.215388 5.859178 13 C 3.518752 2.791363 4.787353 5.022347 4.088344 14 H 3.819752 2.548710 5.665399 5.617558 4.166551 15 H 4.432284 3.864488 5.245350 5.683654 5.005932 16 H 4.790170 5.688528 2.469877 4.386052 5.771480 17 S 2.987251 3.480266 2.458509 3.490954 3.968011 18 O 3.351039 4.235738 2.843833 3.362715 4.128892 19 O 2.472632 1.997733 3.575306 3.945889 3.313187 11 12 13 14 15 11 C 0.000000 12 H 1.071343 0.000000 13 C 3.230008 3.179859 0.000000 14 H 4.310231 4.247879 1.089968 0.000000 15 H 3.182460 2.788957 1.074991 1.776100 0.000000 16 H 1.089679 1.764274 4.313138 5.389270 4.251753 17 S 3.660995 4.546586 4.348739 4.921604 5.117365 18 O 4.829641 5.805527 5.599325 6.094730 6.423902 19 O 3.958373 4.628459 3.328689 3.625697 4.269843 16 17 18 19 16 H 0.000000 17 S 3.932421 0.000000 18 O 4.915144 1.455631 0.000000 19 O 4.605427 1.612287 2.645525 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 -0.451640 -1.437474 -0.030497 2 6 0 -1.586212 -0.412301 -0.123083 3 6 0 -1.055483 1.008360 0.159312 4 6 0 0.362195 0.979675 0.674526 5 6 0 0.557996 -0.092671 1.704435 6 6 0 0.146654 -1.333430 1.349454 7 1 0 -0.580863 -2.502262 -0.354302 8 1 0 0.843384 1.928660 0.983222 9 1 0 0.966809 0.192163 2.665601 10 1 0 0.128041 -2.208342 1.980547 11 6 0 -1.660306 2.181001 -0.021774 12 1 0 -2.642793 2.370139 -0.404816 13 6 0 -2.790687 -0.804389 -0.514348 14 1 0 -3.015513 -1.848816 -0.730349 15 1 0 -3.685102 -0.211127 -0.574924 16 1 0 -1.171263 3.127713 0.206202 17 16 0 1.399246 0.325531 -0.795897 18 8 0 2.717930 0.150495 -0.204885 19 8 0 0.486353 -0.974152 -1.073238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6412584 0.9834857 0.8631395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8197073621 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.023783 -0.000456 -0.005027 Ang= 2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209389920147E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002444935 -0.001590985 0.010443503 2 6 -0.003083225 -0.026165419 0.014164295 3 6 0.007740508 0.024744103 0.000650552 4 6 0.007604170 0.007539807 0.010348243 5 6 -0.007147514 0.011660951 -0.007625610 6 6 -0.005054422 -0.014486213 -0.002677566 7 1 -0.005694683 -0.005659784 -0.010208933 8 1 -0.005058403 0.001093084 -0.008085339 9 1 0.000942908 0.001543975 0.002979893 10 1 0.001429877 -0.001146327 0.004156071 11 6 -0.001849391 -0.002069742 0.000150166 12 1 -0.000528767 0.006831599 -0.002377679 13 6 0.003695998 0.003730327 -0.009754111 14 1 -0.000892230 -0.001968414 0.001054162 15 1 -0.002961263 -0.005693664 0.001680888 16 1 0.000922636 0.002598542 -0.000046379 17 16 -0.000910016 -0.024818717 0.000102920 18 8 0.000539346 0.002473324 0.002973700 19 8 0.007859537 0.021383551 -0.007928773 ------------------------------------------------------------------- Cartesian Forces: Max 0.026165419 RMS 0.008525002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032859994 RMS 0.005596643 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.54D-02 DEPred=-2.04D-02 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 4.6345D+00 1.5216D+00 Trust test= 7.53D-01 RLast= 5.07D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.01206 0.01675 0.01989 0.02349 Eigenvalues --- 0.02804 0.02833 0.02837 0.02901 0.02912 Eigenvalues --- 0.03471 0.04846 0.05228 0.05742 0.08333 Eigenvalues --- 0.08506 0.08966 0.11527 0.11904 0.12855 Eigenvalues --- 0.14902 0.15551 0.15875 0.15953 0.16000 Eigenvalues --- 0.16003 0.16301 0.16964 0.19025 0.21703 Eigenvalues --- 0.24329 0.25378 0.31174 0.34717 0.34764 Eigenvalues --- 0.34953 0.34973 0.35917 0.35961 0.36050 Eigenvalues --- 0.36120 0.36282 0.41348 0.47460 0.49472 Eigenvalues --- 0.51333 0.54133 0.59137 0.86804 1.17153 Eigenvalues --- 1.24576 RFO step: Lambda=-9.46972991D-03 EMin= 6.25582624D-03 Quartic linear search produced a step of -0.02869. Iteration 1 RMS(Cart)= 0.03400473 RMS(Int)= 0.00108838 Iteration 2 RMS(Cart)= 0.00110671 RMS(Int)= 0.00039639 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00039639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89493 -0.00384 -0.00064 -0.02285 -0.02336 2.87156 R2 2.84907 -0.00336 -0.00082 0.00190 0.00080 2.84987 R3 2.11727 -0.00711 -0.00009 -0.02014 -0.02023 2.09704 R4 2.79130 -0.00801 -0.00150 0.00278 0.00107 2.79237 R5 2.91514 -0.03286 -0.00577 -0.05685 -0.06224 2.85290 R6 2.50528 0.00228 -0.00014 0.01844 0.01829 2.52358 R7 2.85097 -0.00326 -0.00116 -0.00868 -0.00974 2.84123 R8 2.51674 -0.00318 0.00005 0.00573 0.00578 2.52252 R9 2.83394 -0.00535 -0.00110 -0.00313 -0.00438 2.82957 R10 2.09360 -0.00302 -0.00026 -0.00485 -0.00511 2.08849 R11 3.61799 -0.00351 0.00022 0.00675 0.00723 3.62521 R12 2.55965 -0.01463 0.00007 -0.03649 -0.03691 2.52274 R13 2.04588 -0.00035 0.00018 -0.00048 -0.00030 2.04559 R14 2.03889 -0.00039 0.00019 -0.00022 -0.00003 2.03886 R15 2.02455 0.00297 -0.00012 0.00632 0.00621 2.03075 R16 2.05919 -0.00247 -0.00015 -0.00442 -0.00457 2.05463 R17 2.05974 -0.00198 -0.00012 -0.00310 -0.00322 2.05652 R18 2.03144 0.00203 0.00009 0.00567 0.00576 2.03720 R19 2.75074 0.00178 -0.00010 0.00554 0.00544 2.75618 R20 3.04678 0.01586 -0.00003 0.01743 0.01751 3.06429 A1 1.87868 -0.00304 0.00065 -0.00738 -0.00668 1.87200 A2 2.13305 -0.00331 0.00299 -0.07955 -0.07618 2.05687 A3 1.79029 0.00014 0.00019 0.01848 0.01852 1.80881 A4 1.95614 0.00479 -0.00279 0.04534 0.04126 1.99740 A5 1.95249 0.00116 0.00173 -0.01993 -0.01816 1.93433 A6 1.73891 0.00054 -0.00259 0.04507 0.04312 1.78203 A7 1.92882 0.00266 -0.00140 0.00374 0.00212 1.93094 A8 2.08609 0.01139 0.00075 0.00846 0.00916 2.09525 A9 2.26395 -0.01385 0.00035 -0.00908 -0.00887 2.25508 A10 1.94797 0.00540 0.00135 0.00935 0.01069 1.95866 A11 2.25202 -0.01713 -0.00053 -0.01095 -0.01165 2.24037 A12 2.08280 0.01177 -0.00082 0.00235 0.00135 2.08416 A13 1.95068 -0.00494 0.00001 -0.01346 -0.01350 1.93718 A14 2.07945 -0.00138 0.00222 -0.05714 -0.05452 2.02494 A15 1.82680 0.00123 -0.00025 -0.00089 -0.00120 1.82559 A16 1.94383 0.00325 -0.00208 0.03097 0.02715 1.97098 A17 1.78484 0.00357 0.00176 0.02278 0.02449 1.80933 A18 1.84564 -0.00071 -0.00162 0.03179 0.02944 1.87508 A19 2.02125 0.00054 -0.00115 -0.00082 -0.00196 2.01930 A20 2.06109 0.00143 -0.00019 0.00968 0.00915 2.07024 A21 2.19980 -0.00200 0.00134 -0.00720 -0.00620 2.19360 A22 2.00821 0.00112 -0.00108 0.00348 0.00243 2.01065 A23 2.06300 0.00128 -0.00016 0.01036 0.01009 2.07309 A24 2.20775 -0.00253 0.00122 -0.01200 -0.01091 2.19684 A25 2.24022 -0.00806 0.00249 -0.02995 -0.02749 2.21273 A26 2.13260 0.00285 -0.00133 0.01112 0.00976 2.14235 A27 1.91027 0.00522 -0.00118 0.01904 0.01783 1.92810 A28 2.12855 0.00307 -0.00118 0.01513 0.01332 2.14187 A29 2.22601 -0.00655 0.00188 -0.02170 -0.02044 2.20557 A30 1.92413 0.00377 -0.00096 0.01269 0.01111 1.93524 A31 1.79257 0.00440 -0.00074 0.02178 0.02071 1.81328 A32 1.67181 -0.00668 -0.00171 -0.02344 -0.02516 1.64665 A33 2.07813 0.00051 0.00086 -0.02096 -0.01959 2.05854 A34 2.08401 -0.00081 -0.00017 0.01933 0.01863 2.10264 D1 1.01117 -0.00199 0.00170 0.00667 0.00829 1.01946 D2 -2.22065 -0.00081 -0.00048 0.03868 0.03809 -2.18256 D3 -2.97164 -0.00132 0.00115 -0.01051 -0.00818 -2.97982 D4 0.07973 -0.00014 -0.00104 0.02149 0.02162 0.10135 D5 -1.05053 -0.00207 -0.00068 0.02348 0.02288 -1.02765 D6 2.00084 -0.00090 -0.00287 0.05548 0.05268 2.05352 D7 -0.95216 0.00327 -0.00075 0.01324 0.01245 -0.93971 D8 2.09729 0.00175 -0.00090 0.03259 0.03163 2.12892 D9 2.93802 0.00645 -0.00298 0.09117 0.08888 3.02690 D10 -0.29572 0.00493 -0.00314 0.11051 0.10807 -0.18765 D11 1.00177 0.00231 0.00084 0.02103 0.02163 1.02340 D12 -2.23196 0.00079 0.00069 0.04038 0.04081 -2.19115 D13 1.31319 -0.00376 0.00146 -0.04234 -0.04147 1.27173 D14 -0.69558 -0.00081 -0.00024 -0.03523 -0.03574 -0.73132 D15 -2.76582 -0.00710 0.00375 -0.10411 -0.10005 -2.86587 D16 -0.16883 0.00067 -0.00070 -0.01395 -0.01460 -0.18344 D17 2.94207 0.00235 -0.00055 0.01580 0.01498 2.95704 D18 3.07486 -0.00250 0.00175 -0.05146 -0.04919 3.02567 D19 -0.09742 -0.00082 0.00190 -0.02171 -0.01961 -0.11704 D20 0.05063 -0.00241 0.00163 -0.06298 -0.06122 -0.01059 D21 3.08029 0.00148 -0.00087 0.01409 0.01336 3.09365 D22 3.08230 0.00041 -0.00120 -0.02295 -0.02429 3.05800 D23 -0.17123 0.00429 -0.00370 0.05412 0.05029 -0.12094 D24 -0.76232 0.00019 -0.00039 0.00576 0.00539 -0.75694 D25 -3.06994 0.00209 0.00051 0.03248 0.03243 -3.03751 D26 1.15638 0.00287 0.00152 0.02596 0.02731 1.18369 D27 2.40661 -0.00074 -0.00053 -0.02047 -0.02096 2.38565 D28 0.09900 0.00115 0.00037 0.00625 0.00608 0.10508 D29 -1.95787 0.00194 0.00138 -0.00027 0.00096 -1.95690 D30 -0.00264 -0.00015 -0.00060 -0.00990 -0.01027 -0.01291 D31 -3.12753 -0.00116 0.00007 -0.02812 -0.02783 3.12783 D32 3.10622 0.00149 -0.00040 0.02191 0.02128 3.12750 D33 -0.01867 0.00048 0.00026 0.00369 0.00372 -0.01494 D34 0.90124 -0.00191 0.00035 0.00893 0.00927 0.91051 D35 -2.19435 -0.00108 0.00047 -0.02756 -0.02710 -2.22145 D36 -3.00824 -0.00554 0.00154 -0.05694 -0.05605 -3.06430 D37 0.17935 -0.00472 0.00167 -0.09344 -0.09243 0.08693 D38 -1.04406 -0.00323 -0.00030 0.00349 0.00355 -1.04052 D39 2.14354 -0.00240 -0.00017 -0.03301 -0.03283 2.11071 D40 -3.01807 0.00282 0.00022 0.00455 0.00492 -3.01315 D41 -0.89638 0.00231 0.00045 -0.01966 -0.01897 -0.91535 D42 -0.98146 -0.00071 0.00086 -0.00142 -0.00049 -0.98195 D43 1.14024 -0.00122 0.00110 -0.02563 -0.02438 1.11586 D44 1.05475 0.00414 -0.00137 0.05480 0.05378 1.10853 D45 -3.10675 0.00363 -0.00114 0.03059 0.02989 -3.07685 D46 -0.00460 -0.00109 -0.00053 -0.02176 -0.02223 -0.02684 D47 -3.04516 0.00032 -0.00025 -0.04445 -0.04435 -3.08950 D48 3.08679 -0.00188 -0.00073 0.01858 0.01755 3.10435 D49 0.04624 -0.00047 -0.00045 -0.00411 -0.00456 0.04168 D50 -0.29816 0.00232 -0.00029 0.04214 0.04192 -0.25624 D51 1.58708 0.00353 -0.00201 0.04734 0.04573 1.63281 Item Value Threshold Converged? Maximum Force 0.032860 0.000450 NO RMS Force 0.005597 0.000300 NO Maximum Displacement 0.130422 0.001800 NO RMS Displacement 0.034203 0.001200 NO Predicted change in Energy=-5.335180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409679 2.295177 0.152989 2 6 0 0.563282 1.631740 -0.920576 3 6 0 0.564846 0.131946 -0.748022 4 6 0 1.584411 -0.323563 0.258733 5 6 0 2.882502 0.399063 0.072176 6 6 0 2.803435 1.731204 0.035943 7 1 0 1.367299 3.400899 0.236873 8 1 0 1.710907 -1.416796 0.360053 9 1 0 3.789682 -0.182636 -0.029841 10 1 0 3.625268 2.408844 -0.135681 11 6 0 -0.201349 -0.773286 -1.360678 12 1 0 -0.970395 -0.580248 -2.086026 13 6 0 -0.108548 2.379625 -1.799585 14 1 0 -0.089457 3.467581 -1.782201 15 1 0 -0.702926 2.018867 -2.623443 16 1 0 -0.113729 -1.840864 -1.174305 17 16 0 0.934673 0.337948 1.938147 18 8 0 2.016873 0.046737 2.871572 19 8 0 0.772686 1.864118 1.414698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519566 0.000000 3 C 2.491011 1.509689 0.000000 4 C 2.626693 2.501336 1.503515 0.000000 5 C 2.402288 2.807816 2.472976 1.497342 0.000000 6 C 1.508085 2.437849 2.860683 2.399526 1.334977 7 H 1.109708 2.261869 3.507136 3.730849 3.366598 8 H 3.729927 3.500089 2.222585 1.105181 2.180103 9 H 3.440552 3.807234 3.318782 2.228533 1.082477 10 H 2.237204 3.255105 3.863342 3.433178 2.152702 11 C 3.781807 2.561738 1.334858 2.452281 3.596889 12 H 4.352702 2.933143 2.157415 3.477185 4.523462 13 C 2.474812 1.335420 2.571246 3.796052 4.046294 14 H 2.714203 2.130441 3.553041 4.619526 4.656936 15 H 3.499717 2.157059 2.947019 4.361860 4.769216 16 H 4.603186 3.547069 2.129357 2.690628 3.943145 17 S 2.691313 3.159766 2.719322 1.918381 2.698077 18 O 3.579785 4.359535 3.900911 2.674149 2.951282 19 O 1.477661 2.356130 2.778664 2.604054 2.898288 6 7 8 9 10 6 C 0.000000 7 H 2.211502 0.000000 8 H 3.347919 4.831503 0.000000 9 H 2.154018 4.333682 2.448769 0.000000 10 H 1.078916 2.494272 4.306512 2.598847 0.000000 11 C 4.153522 4.736733 2.651744 4.248332 5.125384 12 H 4.907887 5.168191 3.724580 5.200416 5.818817 13 C 3.502750 2.714459 4.731518 4.989326 4.087886 14 H 3.832685 2.490631 5.629182 5.607367 4.198943 15 H 4.410175 3.791734 5.150884 5.635327 5.007424 16 H 4.768041 5.626806 2.421443 4.392736 5.754898 17 S 3.008623 3.530321 2.484360 3.506431 3.978526 18 O 3.390708 4.314393 2.922888 3.407882 4.148500 19 O 2.458165 2.025471 3.571684 3.921500 3.292055 11 12 13 14 15 11 C 0.000000 12 H 1.074628 0.000000 13 C 3.184666 3.096074 0.000000 14 H 4.263233 4.153707 1.088262 0.000000 15 H 3.105200 2.667537 1.078041 1.784042 0.000000 16 H 1.087261 1.776025 4.266560 5.343194 4.164694 17 S 3.661643 4.546024 4.384906 4.968343 5.129846 18 O 4.848184 5.821912 5.637330 6.147878 6.440636 19 O 3.950614 4.611759 3.372527 3.678932 4.302087 16 17 18 19 16 H 0.000000 17 S 3.941285 0.000000 18 O 4.946880 1.458507 0.000000 19 O 4.606035 1.621553 2.640712 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 -0.464565 -1.427267 -0.071312 2 6 0 -1.577670 -0.396095 -0.153530 3 6 0 -1.047867 0.984173 0.151971 4 6 0 0.353014 0.947850 0.696738 5 6 0 0.505818 -0.142476 1.711566 6 6 0 0.109295 -1.356058 1.321504 7 1 0 -0.683519 -2.455821 -0.425697 8 1 0 0.765724 1.914613 1.038004 9 1 0 0.910184 0.107405 2.684091 10 1 0 0.103324 -2.245709 1.931870 11 6 0 -1.660085 2.159981 -0.004584 12 1 0 -2.648785 2.324014 -0.392386 13 6 0 -2.804518 -0.765058 -0.530434 14 1 0 -3.054426 -1.789895 -0.797960 15 1 0 -3.674679 -0.130910 -0.583805 16 1 0 -1.193219 3.105865 0.258999 17 16 0 1.428884 0.351095 -0.775190 18 8 0 2.747555 0.148819 -0.185755 19 8 0 0.519033 -0.958492 -1.069444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654235 0.9747910 0.8600392 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 351.1323820828 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.010483 0.006186 0.001749 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272792909119E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002890338 -0.001682487 0.011667711 2 6 -0.012332448 -0.010251673 -0.000399154 3 6 0.002556220 0.009563868 -0.004214050 4 6 0.005274919 0.000637582 0.010248551 5 6 -0.004056313 -0.012143269 -0.000710721 6 6 -0.003546957 0.011579382 -0.002670708 7 1 -0.001942600 -0.002316653 -0.002427127 8 1 -0.001556857 0.000862321 -0.003632284 9 1 0.000898324 -0.000382095 0.001980951 10 1 0.001063558 0.000927711 0.003041334 11 6 -0.001866413 -0.000234604 -0.001121923 12 1 -0.000159126 0.004881190 -0.001114191 13 6 0.003460806 -0.002723542 -0.000935883 14 1 0.001061027 -0.002460202 0.000341140 15 1 -0.000913006 -0.004203965 0.001839101 16 1 0.000262960 0.002371394 0.000358281 17 16 0.005660678 -0.020471451 -0.004624725 18 8 -0.002092141 0.002262161 -0.000309640 19 8 0.005337033 0.023784333 -0.007316661 ------------------------------------------------------------------- Cartesian Forces: Max 0.023784333 RMS 0.006260982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016094443 RMS 0.004120644 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.34D-03 DEPred=-5.34D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 4.6345D+00 9.8248D-01 Trust test= 1.19D+00 RLast= 3.27D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.01203 0.01648 0.01971 0.02081 Eigenvalues --- 0.02815 0.02833 0.02845 0.02890 0.02921 Eigenvalues --- 0.03245 0.05042 0.05527 0.05715 0.08097 Eigenvalues --- 0.08777 0.09060 0.11738 0.11959 0.12607 Eigenvalues --- 0.14993 0.15276 0.15859 0.15977 0.16001 Eigenvalues --- 0.16009 0.16391 0.16926 0.19239 0.21923 Eigenvalues --- 0.25208 0.25412 0.32905 0.33759 0.34727 Eigenvalues --- 0.34953 0.34978 0.35815 0.35968 0.36052 Eigenvalues --- 0.36058 0.36265 0.39088 0.43981 0.49000 Eigenvalues --- 0.53460 0.54439 0.60765 0.76142 1.17148 Eigenvalues --- 1.24530 RFO step: Lambda=-5.59411380D-03 EMin= 6.22416553D-03 Quartic linear search produced a step of 0.44678. Iteration 1 RMS(Cart)= 0.04251171 RMS(Int)= 0.00108106 Iteration 2 RMS(Cart)= 0.00112806 RMS(Int)= 0.00046445 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00046445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87156 0.00707 -0.01044 0.04270 0.03234 2.90390 R2 2.84987 -0.00251 0.00036 -0.00857 -0.00826 2.84161 R3 2.09704 -0.00242 -0.00904 -0.01174 -0.02077 2.07627 R4 2.79237 -0.00947 0.00048 -0.03821 -0.03792 2.75446 R5 2.85290 -0.01548 -0.02781 -0.03044 -0.05825 2.79464 R6 2.52358 -0.00789 0.00817 -0.00183 0.00635 2.52992 R7 2.84123 0.00387 -0.00435 0.01506 0.01055 2.85178 R8 2.52252 -0.00289 0.00258 0.00684 0.00942 2.53194 R9 2.82957 -0.00382 -0.00196 -0.01589 -0.01784 2.81173 R10 2.08849 -0.00136 -0.00228 -0.00822 -0.01051 2.07798 R11 3.62521 -0.00738 0.00323 -0.02444 -0.02102 3.60420 R12 2.52274 0.01120 -0.01649 0.02705 0.01052 2.53326 R13 2.04559 0.00077 -0.00013 0.00154 0.00141 2.04700 R14 2.03886 0.00091 -0.00001 0.00167 0.00166 2.04051 R15 2.03075 0.00174 0.00277 0.00404 0.00681 2.03757 R16 2.05463 -0.00225 -0.00204 -0.00845 -0.01049 2.04414 R17 2.05652 -0.00244 -0.00144 -0.00875 -0.01019 2.04633 R18 2.03720 0.00050 0.00257 0.00251 0.00509 2.04229 R19 2.75618 -0.00220 0.00243 -0.00325 -0.00082 2.75535 R20 3.06429 0.01609 0.00782 0.02343 0.03135 3.09564 A1 1.87200 -0.00110 -0.00298 0.00985 0.00698 1.87897 A2 2.05687 0.00095 -0.03403 -0.01898 -0.05293 2.00394 A3 1.80881 -0.00112 0.00827 0.01190 0.02072 1.82952 A4 1.99740 0.00082 0.01844 0.00706 0.02484 2.02225 A5 1.93433 0.00138 -0.00811 -0.01073 -0.01951 1.91482 A6 1.78203 -0.00096 0.01927 0.00014 0.02017 1.80219 A7 1.93094 0.00318 0.00095 0.00318 0.00363 1.93457 A8 2.09525 0.00909 0.00409 0.01592 0.01938 2.11463 A9 2.25508 -0.01220 -0.00396 -0.01650 -0.02112 2.23397 A10 1.95866 0.00315 0.00478 0.01022 0.01507 1.97373 A11 2.24037 -0.01415 -0.00521 -0.02294 -0.02828 2.21209 A12 2.08416 0.01100 0.00061 0.01270 0.01316 2.09731 A13 1.93718 -0.00078 -0.00603 0.00829 0.00251 1.93969 A14 2.02494 0.00010 -0.02436 -0.01682 -0.04079 1.98414 A15 1.82559 -0.00062 -0.00054 -0.01263 -0.01373 1.81186 A16 1.97098 0.00057 0.01213 0.00820 0.01905 1.99003 A17 1.80933 -0.00069 0.01094 -0.01449 -0.00353 1.80579 A18 1.87508 0.00135 0.01315 0.02683 0.03951 1.91459 A19 2.01930 -0.00030 -0.00087 0.00064 -0.00032 2.01898 A20 2.07024 0.00012 0.00409 -0.00060 0.00280 2.07304 A21 2.19360 0.00017 -0.00277 0.00027 -0.00319 2.19041 A22 2.01065 -0.00094 0.00109 0.00119 0.00199 2.01263 A23 2.07309 0.00046 0.00451 0.00245 0.00615 2.07925 A24 2.19684 0.00045 -0.00488 0.00008 -0.00561 2.19123 A25 2.21273 -0.00576 -0.01228 -0.02057 -0.03287 2.17986 A26 2.14235 0.00202 0.00436 0.00423 0.00857 2.15092 A27 1.92810 0.00375 0.00797 0.01634 0.02429 1.95240 A28 2.14187 0.00154 0.00595 0.00305 0.00862 2.15049 A29 2.20557 -0.00507 -0.00913 -0.01903 -0.02854 2.17702 A30 1.93524 0.00355 0.00496 0.01581 0.02039 1.95563 A31 1.81328 0.00162 0.00925 0.00650 0.01587 1.82915 A32 1.64665 0.00138 -0.01124 0.02933 0.01760 1.66425 A33 2.05854 -0.00050 -0.00875 -0.02566 -0.03441 2.02412 A34 2.10264 -0.00359 0.00833 -0.02311 -0.01622 2.08643 D1 1.01946 -0.00120 0.00371 -0.02773 -0.02416 0.99530 D2 -2.18256 -0.00052 0.01702 0.01271 0.03035 -2.15221 D3 -2.97982 -0.00028 -0.00365 -0.02460 -0.02754 -3.00736 D4 0.10135 0.00040 0.00966 0.01583 0.02697 0.12832 D5 -1.02765 -0.00176 0.01022 -0.02549 -0.01505 -1.04270 D6 2.05352 -0.00107 0.02354 0.01495 0.03946 2.09298 D7 -0.93971 0.00335 0.00556 0.01515 0.02054 -0.91917 D8 2.12892 0.00301 0.01413 0.06716 0.08130 2.21022 D9 3.02690 0.00235 0.03971 0.02655 0.06678 3.09368 D10 -0.18765 0.00201 0.04828 0.07856 0.12754 -0.06011 D11 1.02340 0.00212 0.00966 0.02920 0.03893 1.06233 D12 -2.19115 0.00178 0.01823 0.08121 0.09969 -2.09146 D13 1.27173 -0.00375 -0.01853 -0.04565 -0.06402 1.20770 D14 -0.73132 -0.00249 -0.01597 -0.05863 -0.07418 -0.80550 D15 -2.86587 -0.00358 -0.04470 -0.06173 -0.10546 -2.97133 D16 -0.18344 0.00027 -0.00653 0.02089 0.01462 -0.16882 D17 2.95704 0.00035 0.00669 -0.00224 0.00434 2.96138 D18 3.02567 -0.00152 -0.02198 -0.02584 -0.04647 2.97919 D19 -0.11704 -0.00144 -0.00876 -0.04897 -0.05675 -0.17379 D20 -0.01059 -0.00022 -0.02735 -0.00597 -0.03309 -0.04368 D21 3.09365 0.00072 0.00597 -0.01182 -0.00561 3.08804 D22 3.05800 0.00142 -0.01085 0.04398 0.03290 3.09090 D23 -0.12094 0.00236 0.02247 0.03814 0.06037 -0.06057 D24 -0.75694 0.00047 0.00241 -0.00313 -0.00088 -0.75782 D25 -3.03751 0.00032 0.01449 -0.00750 0.00641 -3.03110 D26 1.18369 -0.00099 0.01220 -0.02277 -0.01088 1.17281 D27 2.38565 0.00042 -0.00936 0.01771 0.00868 2.39433 D28 0.10508 0.00027 0.00272 0.01334 0.01597 0.12105 D29 -1.95690 -0.00103 0.00043 -0.00192 -0.00132 -1.95823 D30 -0.01291 0.00025 -0.00459 0.00846 0.00410 -0.00881 D31 3.12783 0.00019 -0.01243 0.02018 0.00797 3.13580 D32 3.12750 0.00032 0.00951 -0.01612 -0.00684 3.12066 D33 -0.01494 0.00026 0.00166 -0.00440 -0.00297 -0.01791 D34 0.91051 -0.00252 0.00414 -0.01503 -0.01102 0.89949 D35 -2.22145 -0.00175 -0.01211 -0.04798 -0.06019 -2.28164 D36 -3.06430 -0.00259 -0.02504 -0.02376 -0.04920 -3.11349 D37 0.08693 -0.00183 -0.04129 -0.05671 -0.09836 -0.01144 D38 -1.04052 -0.00113 0.00158 0.00343 0.00549 -1.03502 D39 2.11071 -0.00036 -0.01467 -0.02952 -0.04367 2.06703 D40 -3.01315 0.00180 0.00220 -0.00489 -0.00302 -3.01617 D41 -0.91535 0.00210 -0.00848 -0.02078 -0.02966 -0.94501 D42 -0.98195 0.00040 -0.00022 -0.00672 -0.00707 -0.98902 D43 1.11586 0.00071 -0.01089 -0.02261 -0.03371 1.08214 D44 1.10853 0.00132 0.02403 0.00774 0.03219 1.14072 D45 -3.07685 0.00163 0.01335 -0.00815 0.00556 -3.07130 D46 -0.02684 0.00054 -0.00993 0.00915 -0.00058 -0.02741 D47 -3.08950 0.00091 -0.01981 -0.04723 -0.06641 3.12728 D48 3.10435 -0.00029 0.00784 0.04476 0.05240 -3.12644 D49 0.04168 0.00008 -0.00204 -0.01163 -0.01343 0.02825 D50 -0.25624 0.00036 0.01873 0.04756 0.06679 -0.18945 D51 1.63281 0.00292 0.02043 0.06568 0.08600 1.71881 Item Value Threshold Converged? Maximum Force 0.016094 0.000450 NO RMS Force 0.004121 0.000300 NO Maximum Displacement 0.186609 0.001800 NO RMS Displacement 0.042490 0.001200 NO Predicted change in Energy=-3.773453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417364 2.297023 0.168473 2 6 0 0.545962 1.617775 -0.899543 3 6 0 0.569494 0.147642 -0.740837 4 6 0 1.601860 -0.323711 0.253859 5 6 0 2.890075 0.398562 0.073095 6 6 0 2.807349 1.736300 0.047250 7 1 0 1.343242 3.392903 0.195510 8 1 0 1.704523 -1.417595 0.299061 9 1 0 3.806106 -0.176339 0.011844 10 1 0 3.640144 2.414772 -0.062652 11 6 0 -0.217101 -0.738730 -1.365969 12 1 0 -0.989590 -0.485966 -2.074459 13 6 0 -0.119044 2.337747 -1.811538 14 1 0 -0.116943 3.420473 -1.829060 15 1 0 -0.708758 1.920118 -2.615160 16 1 0 -0.147200 -1.806880 -1.210196 17 16 0 0.956339 0.330987 1.924880 18 8 0 2.022684 0.040327 2.875877 19 8 0 0.832632 1.890948 1.440391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536677 0.000000 3 C 2.483056 1.478862 0.000000 4 C 2.628607 2.492915 1.509097 0.000000 5 C 2.404606 2.815559 2.471951 1.487902 0.000000 6 C 1.503716 2.454452 2.855330 2.395732 1.340542 7 H 1.098716 2.232908 3.465133 3.726057 3.372499 8 H 3.727988 3.463002 2.195369 1.099620 2.180601 9 H 3.442112 3.831188 3.338734 2.222384 1.083224 10 H 2.237864 3.302961 3.876687 3.428421 2.155489 11 C 3.773829 2.520503 1.339843 2.470770 3.608169 12 H 4.309199 2.857284 2.147266 3.487550 4.521745 13 C 2.506522 1.338778 2.533189 3.782953 4.045624 14 H 2.757966 2.133814 3.516652 4.616464 4.668221 15 H 3.522934 2.146876 2.879008 4.313350 4.742726 16 H 4.603326 3.507883 2.134036 2.720747 3.966845 17 S 2.676343 3.130751 2.699873 1.907259 2.678248 18 O 3.576189 4.350040 3.899217 2.680409 2.955721 19 O 1.457596 2.373204 2.804659 2.627600 2.886137 6 7 8 9 10 6 C 0.000000 7 H 2.215835 0.000000 8 H 3.350624 4.825156 0.000000 9 H 2.157998 4.340382 2.457612 0.000000 10 H 1.079792 2.509810 4.308654 2.597489 0.000000 11 C 4.155750 4.684365 2.631696 4.289621 5.149908 12 H 4.884349 5.063644 3.709418 5.239010 5.822035 13 C 3.518609 2.698125 4.677886 5.005212 4.146810 14 H 3.861148 2.496354 5.590486 5.631721 4.271690 15 H 4.414207 3.778845 5.045487 5.628523 5.066846 16 H 4.781700 5.588844 2.420389 4.447547 5.786466 17 S 2.987748 3.537760 2.502120 3.469620 3.936402 18 O 3.390155 4.345776 2.977707 3.380861 4.109637 19 O 2.421624 2.016512 3.606838 3.893066 3.227329 11 12 13 14 15 11 C 0.000000 12 H 1.078233 0.000000 13 C 3.110121 2.966535 0.000000 14 H 4.186102 4.010236 1.082870 0.000000 15 H 2.978535 2.482028 1.080733 1.794231 0.000000 16 H 1.081710 1.789242 4.188119 5.263946 4.022410 17 S 3.653895 4.522031 4.375426 4.978848 5.090172 18 O 4.859714 5.818643 5.642428 6.175745 6.414505 19 O 3.986578 4.617833 3.417654 3.732352 4.338690 16 17 18 19 16 H 0.000000 17 S 3.951832 0.000000 18 O 4.981622 1.458071 0.000000 19 O 4.653989 1.638142 2.627098 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 -0.427803 -1.437185 -0.086142 2 6 0 -1.561554 -0.403345 -0.170763 3 6 0 -1.065068 0.950191 0.158588 4 6 0 0.338907 0.947090 0.711957 5 6 0 0.521437 -0.145000 1.705876 6 6 0 0.150361 -1.367626 1.300238 7 1 0 -0.691582 -2.441348 -0.445665 8 1 0 0.677622 1.932712 1.062651 9 1 0 0.967376 0.091377 2.664332 10 1 0 0.224681 -2.272452 1.884804 11 6 0 -1.723620 2.106156 -0.000259 12 1 0 -2.718877 2.198575 -0.404622 13 6 0 -2.804513 -0.764762 -0.512463 14 1 0 -3.074342 -1.777879 -0.783375 15 1 0 -3.653353 -0.096588 -0.544064 16 1 0 -1.305992 3.067871 0.265801 17 16 0 1.408966 0.387416 -0.764314 18 8 0 2.745154 0.207920 -0.209018 19 8 0 0.562612 -0.984675 -1.055109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6843682 0.9753330 0.8598826 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 351.4597716290 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.003040 -0.001952 -0.009329 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317263159452E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002741666 -0.004492618 -0.001664073 2 6 -0.004357069 0.008005295 -0.001811169 3 6 -0.001851187 -0.008600810 -0.003014641 4 6 -0.002900943 0.000783593 0.003317269 5 6 0.000864820 -0.003762581 0.001015924 6 6 0.001065230 0.005888700 -0.001883853 7 1 0.000208305 0.003529503 0.000104060 8 1 0.000513262 -0.001686167 -0.000077225 9 1 0.000645891 -0.000014739 0.000302222 10 1 0.000280943 0.000536302 0.001003079 11 6 0.000586492 0.003720098 0.001008635 12 1 0.000479805 0.002332036 -0.000342556 13 6 0.003663884 -0.005312259 0.003853151 14 1 0.001102202 -0.000685331 0.000102198 15 1 -0.000239288 -0.001918879 0.001659479 16 1 0.000228701 0.000586559 0.000161686 17 16 0.003247694 -0.017958640 -0.001159594 18 8 -0.001514469 0.001584366 -0.000575318 19 8 0.000717394 0.017465571 -0.001999271 ------------------------------------------------------------------- Cartesian Forces: Max 0.017958640 RMS 0.004253647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014823195 RMS 0.002565232 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.45D-03 DEPred=-3.77D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 4.6345D+00 1.1283D+00 Trust test= 1.18D+00 RLast= 3.76D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00618 0.01196 0.01647 0.01879 0.02037 Eigenvalues --- 0.02805 0.02836 0.02841 0.02872 0.02933 Eigenvalues --- 0.03207 0.05047 0.05678 0.05821 0.07940 Eigenvalues --- 0.08636 0.09022 0.11501 0.11933 0.12271 Eigenvalues --- 0.14747 0.15121 0.15892 0.15999 0.16000 Eigenvalues --- 0.16008 0.16356 0.16877 0.19281 0.22624 Eigenvalues --- 0.25185 0.26527 0.32716 0.34717 0.34926 Eigenvalues --- 0.34967 0.35251 0.35581 0.35973 0.36030 Eigenvalues --- 0.36058 0.36304 0.38572 0.43413 0.48859 Eigenvalues --- 0.53406 0.54868 0.60258 0.66129 1.17204 Eigenvalues --- 1.23457 RFO step: Lambda=-1.64299519D-03 EMin= 6.18149288D-03 Quartic linear search produced a step of 0.37480. Iteration 1 RMS(Cart)= 0.03428773 RMS(Int)= 0.00064925 Iteration 2 RMS(Cart)= 0.00073360 RMS(Int)= 0.00026568 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90390 -0.00120 0.01212 -0.01867 -0.00652 2.89738 R2 2.84161 0.00088 -0.00309 0.00090 -0.00210 2.83951 R3 2.07627 0.00351 -0.00779 0.00952 0.00173 2.07801 R4 2.75446 -0.00106 -0.01421 -0.00293 -0.01720 2.73726 R5 2.79464 0.00135 -0.02183 0.02807 0.00607 2.80072 R6 2.52992 -0.01033 0.00238 -0.01681 -0.01443 2.51550 R7 2.85178 0.00097 0.00395 -0.00638 -0.00262 2.84915 R8 2.53194 -0.00554 0.00353 -0.01004 -0.00651 2.52542 R9 2.81173 0.00291 -0.00669 0.00491 -0.00175 2.80998 R10 2.07798 0.00172 -0.00394 0.00482 0.00088 2.07886 R11 3.60420 -0.00424 -0.00788 -0.00560 -0.01341 3.59079 R12 2.53326 0.00644 0.00394 0.00251 0.00659 2.53985 R13 2.04700 0.00054 0.00053 0.00151 0.00204 2.04903 R14 2.04051 0.00045 0.00062 0.00108 0.00171 2.04222 R15 2.03757 0.00043 0.00255 0.00137 0.00393 2.04149 R16 2.04414 -0.00054 -0.00393 -0.00280 -0.00673 2.03741 R17 2.04633 -0.00068 -0.00382 -0.00266 -0.00648 2.03985 R18 2.04229 -0.00036 0.00191 0.00019 0.00210 2.04439 R19 2.75535 -0.00180 -0.00031 -0.00026 -0.00056 2.75479 R20 3.09564 0.01482 0.01175 0.01862 0.03041 3.12605 A1 1.87897 -0.00066 0.00262 0.00077 0.00350 1.88248 A2 2.00394 0.00157 -0.01984 -0.00095 -0.02093 1.98301 A3 1.82952 -0.00104 0.00776 0.00382 0.01198 1.84151 A4 2.02225 -0.00047 0.00931 -0.00509 0.00415 2.02640 A5 1.91482 0.00104 -0.00731 -0.00072 -0.00853 1.90629 A6 1.80219 -0.00045 0.00756 0.00317 0.01110 1.81330 A7 1.93457 0.00328 0.00136 0.00334 0.00455 1.93912 A8 2.11463 0.00342 0.00726 0.01900 0.02600 2.14063 A9 2.23397 -0.00669 -0.00792 -0.02239 -0.03055 2.20341 A10 1.97373 -0.00031 0.00565 -0.00430 0.00133 1.97506 A11 2.21209 -0.00687 -0.01060 -0.02240 -0.03300 2.17909 A12 2.09731 0.00718 0.00493 0.02676 0.03169 2.12900 A13 1.93969 -0.00082 0.00094 0.00221 0.00329 1.94298 A14 1.98414 0.00089 -0.01529 0.00081 -0.01433 1.96982 A15 1.81186 -0.00012 -0.00515 -0.00915 -0.01469 1.79718 A16 1.99003 0.00033 0.00714 0.00157 0.00844 1.99847 A17 1.80579 -0.00029 -0.00132 -0.00062 -0.00192 1.80388 A18 1.91459 -0.00014 0.01481 0.00409 0.01881 1.93340 A19 2.01898 0.00081 -0.00012 0.00670 0.00655 2.02552 A20 2.07304 -0.00010 0.00105 -0.00061 0.00015 2.07320 A21 2.19041 -0.00068 -0.00120 -0.00612 -0.00761 2.18279 A22 2.01263 -0.00037 0.00075 -0.00179 -0.00136 2.01128 A23 2.07925 -0.00009 0.00231 -0.00061 0.00104 2.08029 A24 2.19123 0.00046 -0.00210 0.00265 -0.00009 2.19114 A25 2.17986 -0.00292 -0.01232 -0.01133 -0.02367 2.15620 A26 2.15092 0.00109 0.00321 0.00211 0.00531 2.15624 A27 1.95240 0.00183 0.00910 0.00925 0.01834 1.97073 A28 2.15049 0.00053 0.00323 -0.00024 0.00295 2.15344 A29 2.17702 -0.00255 -0.01070 -0.01023 -0.02096 2.15606 A30 1.95563 0.00202 0.00764 0.01042 0.01803 1.97366 A31 1.82915 0.00093 0.00595 0.00542 0.01160 1.84075 A32 1.66425 0.00138 0.00660 0.00520 0.01134 1.67559 A33 2.02412 -0.00134 -0.01290 -0.01707 -0.03009 1.99403 A34 2.08643 -0.00307 -0.00608 -0.00362 -0.01060 2.07582 D1 0.99530 -0.00055 -0.00906 0.00234 -0.00675 0.98855 D2 -2.15221 -0.00007 0.01137 -0.00532 0.00651 -2.14569 D3 -3.00736 -0.00050 -0.01032 -0.00475 -0.01492 -3.02227 D4 0.12832 -0.00002 0.01011 -0.01241 -0.00165 0.12667 D5 -1.04270 -0.00092 -0.00564 0.00094 -0.00452 -1.04722 D6 2.09298 -0.00044 0.01479 -0.00672 0.00875 2.10173 D7 -0.91917 0.00158 0.00770 -0.00581 0.00182 -0.91736 D8 2.21022 0.00149 0.03047 0.01512 0.04560 2.25582 D9 3.09368 0.00040 0.02503 -0.00099 0.02417 3.11785 D10 -0.06011 0.00031 0.04780 0.01994 0.06796 0.00785 D11 1.06233 0.00053 0.01459 -0.00128 0.01343 1.07576 D12 -2.09146 0.00044 0.03736 0.01965 0.05722 -2.03424 D13 1.20770 -0.00192 -0.02400 -0.01537 -0.03903 1.16867 D14 -0.80550 -0.00109 -0.02780 -0.01792 -0.04534 -0.85084 D15 -2.97133 -0.00081 -0.03953 -0.01338 -0.05229 -3.02362 D16 -0.16882 0.00021 0.00548 -0.00399 0.00167 -0.16716 D17 2.96138 0.00048 0.00162 0.00278 0.00433 2.96571 D18 2.97919 -0.00035 -0.01742 0.00415 -0.01243 2.96676 D19 -0.17379 -0.00009 -0.02127 0.01091 -0.00977 -0.18356 D20 -0.04368 0.00041 -0.01240 0.02919 0.01692 -0.02676 D21 3.08804 0.00067 -0.00210 0.02228 0.02030 3.10834 D22 3.09090 0.00103 0.01233 0.02024 0.03244 3.12334 D23 -0.06057 0.00128 0.02263 0.01333 0.03582 -0.02475 D24 -0.75782 0.00081 -0.00033 0.01047 0.01004 -0.74777 D25 -3.03110 0.00031 0.00240 0.00557 0.00784 -3.02326 D26 1.17281 0.00009 -0.00408 0.00604 0.00177 1.17458 D27 2.39433 0.00067 0.00325 0.00454 0.00793 2.40226 D28 0.12105 0.00016 0.00598 -0.00036 0.00573 0.12677 D29 -1.95823 -0.00006 -0.00050 0.00011 -0.00034 -1.95857 D30 -0.00881 0.00024 0.00154 0.00579 0.00744 -0.00137 D31 3.13580 -0.00011 0.00299 -0.00592 -0.00282 3.13298 D32 3.12066 0.00047 -0.00256 0.01278 0.01010 3.13077 D33 -0.01791 0.00012 -0.00111 0.00106 -0.00016 -0.01807 D34 0.89949 -0.00149 -0.00413 -0.01212 -0.01635 0.88314 D35 -2.28164 -0.00085 -0.02256 -0.01308 -0.03574 -2.31738 D36 -3.11349 -0.00069 -0.01844 -0.00760 -0.02608 -3.13957 D37 -0.01144 -0.00005 -0.03687 -0.00856 -0.04546 -0.05690 D38 -1.03502 -0.00088 0.00206 -0.00221 0.00011 -1.03491 D39 2.06703 -0.00024 -0.01637 -0.00318 -0.01928 2.04775 D40 -3.01617 0.00116 -0.00113 0.00024 -0.00116 -3.01733 D41 -0.94501 0.00046 -0.01112 -0.01474 -0.02623 -0.97124 D42 -0.98902 0.00010 -0.00265 -0.00112 -0.00389 -0.99291 D43 1.08214 -0.00060 -0.01264 -0.01610 -0.02897 1.05318 D44 1.14072 0.00025 0.01207 0.00245 0.01473 1.15545 D45 -3.07130 -0.00045 0.00208 -0.01253 -0.01034 -3.08164 D46 -0.02741 0.00043 -0.00022 0.00942 0.00938 -0.01803 D47 3.12728 0.00053 -0.02489 -0.01302 -0.03761 3.08967 D48 -3.12644 -0.00028 0.01964 0.01028 0.02991 -3.09653 D49 0.02825 -0.00018 -0.00503 -0.01216 -0.01708 0.01118 D50 -0.18945 0.00006 0.02503 0.01918 0.04458 -0.14487 D51 1.71881 0.00152 0.03223 0.02363 0.05562 1.77443 Item Value Threshold Converged? Maximum Force 0.014823 0.000450 NO RMS Force 0.002565 0.000300 NO Maximum Displacement 0.171214 0.001800 NO RMS Displacement 0.034316 0.001200 NO Predicted change in Energy=-1.227654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422699 2.299071 0.172164 2 6 0 0.546151 1.616886 -0.884754 3 6 0 0.574886 0.143044 -0.731403 4 6 0 1.615067 -0.330724 0.251831 5 6 0 2.897578 0.401161 0.076883 6 6 0 2.812698 1.742182 0.047271 7 1 0 1.339013 3.395515 0.172968 8 1 0 1.714240 -1.426096 0.274496 9 1 0 3.821260 -0.165529 0.039696 10 1 0 3.648629 2.423087 -0.026819 11 6 0 -0.230533 -0.707561 -1.374619 12 1 0 -0.990274 -0.395363 -2.076329 13 6 0 -0.128528 2.299180 -1.807373 14 1 0 -0.129346 3.376990 -1.866655 15 1 0 -0.727144 1.831570 -2.577690 16 1 0 -0.186085 -1.777866 -1.252651 17 16 0 0.960637 0.321282 1.912320 18 8 0 2.013402 0.042814 2.881464 19 8 0 0.864788 1.906714 1.450025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533228 0.000000 3 C 2.486699 1.482076 0.000000 4 C 2.638024 2.495514 1.507708 0.000000 5 C 2.405495 2.816370 2.472821 1.486975 0.000000 6 C 1.502604 2.453895 2.858562 2.402728 1.344031 7 H 1.099633 2.216062 3.461263 3.737283 3.377056 8 H 3.737958 3.459484 2.184528 1.100085 2.185910 9 H 3.441641 3.841607 3.350933 2.222516 1.084301 10 H 2.238244 3.318340 3.891391 3.434602 2.159402 11 C 3.763715 2.499252 1.336397 2.488692 3.622320 12 H 4.258889 2.798142 2.132706 3.494612 4.515104 13 C 2.514930 1.331143 2.510263 3.767869 4.038590 14 H 2.779845 2.125651 3.499020 4.612819 4.668529 15 H 3.521659 2.129179 2.820492 4.262354 4.715022 16 H 4.608655 3.492257 2.130886 2.757143 4.003098 17 S 2.674564 3.110307 2.677657 1.900162 2.669635 18 O 3.574903 4.337618 3.890011 2.685735 2.962407 19 O 1.448495 2.374178 2.820142 2.646642 2.878270 6 7 8 9 10 6 C 0.000000 7 H 2.218345 0.000000 8 H 3.360985 4.837254 0.000000 9 H 2.157920 4.342850 2.466514 0.000000 10 H 1.080695 2.513932 4.318432 2.595218 0.000000 11 C 4.157435 4.657653 2.649154 4.325634 5.163857 12 H 4.851945 4.985546 3.728698 5.261297 5.802031 13 C 3.521471 2.697662 4.648403 5.008720 4.177635 14 H 3.871864 2.513261 5.572519 5.638342 4.309062 15 H 4.407821 3.779027 4.970685 5.614899 5.099433 16 H 4.803461 5.578726 2.463160 4.508725 5.818565 17 S 2.987891 3.552382 2.510721 3.453530 3.924683 18 O 3.399908 4.362494 3.007238 3.374523 4.098509 19 O 2.406063 2.017992 3.634702 3.876073 3.193349 11 12 13 14 15 11 C 0.000000 12 H 1.080311 0.000000 13 C 3.039436 2.841743 0.000000 14 H 4.115324 3.875024 1.079440 0.000000 15 H 2.853277 2.297789 1.081845 1.803124 0.000000 16 H 1.078149 1.799022 4.115013 5.191605 3.882848 17 S 3.644362 4.497662 4.351376 4.980568 5.028893 18 O 4.869554 5.813242 5.627099 6.184879 6.364951 19 O 4.001597 4.601737 3.428024 3.761699 4.331556 16 17 18 19 16 H 0.000000 17 S 3.967170 0.000000 18 O 5.024294 1.457772 0.000000 19 O 4.688808 1.654236 2.615809 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 -0.408466 -1.444411 -0.103175 2 6 0 -1.545981 -0.419221 -0.179554 3 6 0 -1.065792 0.937899 0.172857 4 6 0 0.333669 0.944710 0.733789 5 6 0 0.533068 -0.165028 1.703230 6 6 0 0.169740 -1.388748 1.282609 7 1 0 -0.689156 -2.442106 -0.470613 8 1 0 0.641184 1.934177 1.103354 9 1 0 1.002264 0.052250 2.656306 10 1 0 0.289073 -2.306161 1.841191 11 6 0 -1.769954 2.062484 0.013414 12 1 0 -2.769909 2.087836 -0.394652 13 6 0 -2.790729 -0.751298 -0.514622 14 1 0 -3.086873 -1.754995 -0.779348 15 1 0 -3.610164 -0.045577 -0.544167 16 1 0 -1.402291 3.039085 0.284484 17 16 0 1.392464 0.422393 -0.755088 18 8 0 2.740455 0.243249 -0.229801 19 8 0 0.586185 -0.990887 -1.053503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6922419 0.9776488 0.8620335 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 351.7016842971 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005938 -0.001191 -0.006005 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331695066142E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 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 -0.002133847 -0.002138535 -0.005079581 2 6 0.001086241 -0.000263685 0.003510721 3 6 -0.000022728 -0.003053415 -0.001455995 4 6 -0.005001370 0.001081129 0.000794728 5 6 0.002503879 0.000189025 0.001172643 6 6 0.002716309 0.001328032 0.000186989 7 1 0.000975782 0.003785556 0.001431922 8 1 0.001366602 -0.001396287 0.001159112 9 1 0.000066960 -0.000017823 -0.000436565 10 1 -0.000184782 -0.000069760 -0.000333966 11 6 -0.000215550 0.000938852 -0.000200631 12 1 -0.000067165 0.000167890 -0.000031261 13 6 -0.000557870 -0.000227040 -0.001443286 14 1 0.000098184 0.001008132 -0.000385338 15 1 -0.000395195 0.000047297 0.000324837 16 1 -0.000209566 -0.000910157 0.000012091 17 16 0.002421848 -0.013884011 0.000407612 18 8 -0.001224807 0.000922594 -0.000599665 19 8 -0.001222925 0.012492206 0.000965635 ------------------------------------------------------------------- Cartesian Forces: Max 0.013884011 RMS 0.002938576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227661 RMS 0.001475086 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.44D-03 DEPred=-1.23D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 4.6345D+00 6.4259D-01 Trust test= 1.18D+00 RLast= 2.14D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00616 0.01191 0.01539 0.01944 0.02083 Eigenvalues --- 0.02762 0.02835 0.02840 0.02858 0.02933 Eigenvalues --- 0.03196 0.05256 0.05718 0.05870 0.07846 Eigenvalues --- 0.08574 0.08825 0.11249 0.11975 0.12362 Eigenvalues --- 0.14549 0.15195 0.15965 0.15995 0.16001 Eigenvalues --- 0.16050 0.16385 0.17104 0.19348 0.21910 Eigenvalues --- 0.25183 0.26511 0.32421 0.34337 0.34773 Eigenvalues --- 0.34946 0.34977 0.35860 0.35975 0.36052 Eigenvalues --- 0.36233 0.36857 0.38261 0.42705 0.48744 Eigenvalues --- 0.53086 0.55526 0.61026 0.64790 1.17396 Eigenvalues --- 1.22088 RFO step: Lambda=-5.33206350D-04 EMin= 6.15576571D-03 Quartic linear search produced a step of 0.25752. Iteration 1 RMS(Cart)= 0.01437176 RMS(Int)= 0.00016619 Iteration 2 RMS(Cart)= 0.00014764 RMS(Int)= 0.00008832 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 0.00017 -0.00168 0.00448 0.00281 2.90019 R2 2.83951 0.00225 -0.00054 0.00415 0.00366 2.84317 R3 2.07801 0.00370 0.00045 0.00995 0.01040 2.08841 R4 2.73726 0.00227 -0.00443 0.00305 -0.00138 2.73588 R5 2.80072 0.00262 0.00156 -0.00255 -0.00107 2.79965 R6 2.51550 0.00190 -0.00372 0.00774 0.00402 2.51952 R7 2.84915 0.00072 -0.00068 -0.00019 -0.00093 2.84822 R8 2.52542 0.00028 -0.00168 0.00320 0.00152 2.52695 R9 2.80998 0.00352 -0.00045 0.00538 0.00494 2.81492 R10 2.07886 0.00154 0.00023 0.00290 0.00312 2.08198 R11 3.59079 -0.00241 -0.00345 -0.00695 -0.01040 3.58038 R12 2.53985 0.00192 0.00170 0.00075 0.00252 2.54238 R13 2.04903 0.00008 0.00052 0.00002 0.00054 2.04958 R14 2.04222 -0.00016 0.00044 -0.00100 -0.00056 2.04166 R15 2.04149 0.00012 0.00101 0.00059 0.00160 2.04309 R16 2.03741 0.00090 -0.00173 0.00222 0.00048 2.03789 R17 2.03985 0.00103 -0.00167 0.00280 0.00113 2.04097 R18 2.04439 -0.00003 0.00054 0.00048 0.00102 2.04541 R19 2.75479 -0.00146 -0.00015 -0.00124 -0.00139 2.75340 R20 3.12605 0.01123 0.00783 0.01357 0.02142 3.14747 A1 1.88248 -0.00053 0.00090 0.00394 0.00482 1.88730 A2 1.98301 0.00176 -0.00539 0.01143 0.00600 1.98901 A3 1.84151 -0.00054 0.00309 -0.00088 0.00239 1.84390 A4 2.02640 -0.00071 0.00107 -0.00777 -0.00668 2.01971 A5 1.90629 0.00072 -0.00220 -0.00198 -0.00439 1.90190 A6 1.81330 -0.00070 0.00286 -0.00510 -0.00222 1.81108 A7 1.93912 0.00190 0.00117 0.00764 0.00873 1.94785 A8 2.14063 -0.00056 0.00669 -0.00389 0.00275 2.14338 A9 2.20341 -0.00134 -0.00787 -0.00386 -0.01177 2.19164 A10 1.97506 -0.00071 0.00034 -0.00298 -0.00272 1.97234 A11 2.17909 -0.00063 -0.00850 -0.00020 -0.00868 2.17041 A12 2.12900 0.00133 0.00816 0.00309 0.01126 2.14026 A13 1.94298 -0.00037 0.00085 0.00267 0.00353 1.94652 A14 1.96982 0.00079 -0.00369 0.00683 0.00315 1.97297 A15 1.79718 0.00061 -0.00378 0.00068 -0.00325 1.79393 A16 1.99847 -0.00028 0.00217 -0.00528 -0.00310 1.99537 A17 1.80388 0.00020 -0.00049 -0.00318 -0.00365 1.80023 A18 1.93340 -0.00095 0.00484 -0.00214 0.00272 1.93611 A19 2.02552 0.00074 0.00169 0.00216 0.00378 2.02930 A20 2.07320 -0.00030 0.00004 -0.00027 -0.00021 2.07298 A21 2.18279 -0.00041 -0.00196 -0.00149 -0.00344 2.17935 A22 2.01128 -0.00008 -0.00035 -0.00119 -0.00166 2.00962 A23 2.08029 -0.00001 0.00027 0.00068 0.00085 2.08114 A24 2.19114 0.00010 -0.00002 0.00053 0.00041 2.19155 A25 2.15620 -0.00036 -0.00609 -0.00078 -0.00688 2.14931 A26 2.15624 0.00043 0.00137 0.00168 0.00304 2.15927 A27 1.97073 -0.00007 0.00472 -0.00086 0.00386 1.97459 A28 2.15344 0.00026 0.00076 0.00127 0.00202 2.15546 A29 2.15606 -0.00011 -0.00540 0.00065 -0.00476 2.15130 A30 1.97366 -0.00015 0.00464 -0.00188 0.00275 1.97641 A31 1.84075 0.00060 0.00299 0.00342 0.00655 1.84730 A32 1.67559 0.00082 0.00292 0.00806 0.01080 1.68640 A33 1.99403 -0.00106 -0.00775 -0.01172 -0.01955 1.97448 A34 2.07582 -0.00280 -0.00273 -0.01050 -0.01351 2.06231 D1 0.98855 -0.00051 -0.00174 -0.01657 -0.01836 0.97019 D2 -2.14569 -0.00008 0.00168 -0.00175 0.00006 -2.14563 D3 -3.02227 -0.00052 -0.00384 -0.01466 -0.01852 -3.04079 D4 0.12667 -0.00009 -0.00042 0.00015 -0.00009 0.12658 D5 -1.04722 -0.00082 -0.00116 -0.01570 -0.01679 -1.06400 D6 2.10173 -0.00039 0.00225 -0.00089 0.00163 2.10336 D7 -0.91736 0.00094 0.00047 0.00442 0.00487 -0.91248 D8 2.25582 0.00062 0.01174 0.00407 0.01580 2.27162 D9 3.11785 -0.00043 0.00623 -0.00853 -0.00224 3.11562 D10 0.00785 -0.00076 0.01750 -0.00888 0.00869 0.01654 D11 1.07576 0.00040 0.00346 0.00445 0.00797 1.08374 D12 -2.03424 0.00008 0.01474 0.00410 0.01890 -2.01534 D13 1.16867 -0.00098 -0.01005 -0.01520 -0.02511 1.14356 D14 -0.85084 -0.00043 -0.01168 -0.01837 -0.02986 -0.88070 D15 -3.02362 0.00045 -0.01347 -0.00504 -0.01831 -3.04193 D16 -0.16716 0.00030 0.00043 0.01935 0.01985 -0.14731 D17 2.96571 0.00043 0.00112 0.00771 0.00890 2.97461 D18 2.96676 -0.00014 -0.00320 0.00388 0.00089 2.96765 D19 -0.18356 -0.00001 -0.00252 -0.00776 -0.01006 -0.19362 D20 -0.02676 0.00000 0.00436 0.00006 0.00448 -0.02228 D21 3.10834 0.00020 0.00523 0.00983 0.01513 3.12347 D22 3.12334 0.00048 0.00835 0.01715 0.02543 -3.13441 D23 -0.02475 0.00068 0.00923 0.02692 0.03609 0.01134 D24 -0.74777 0.00034 0.00259 -0.00972 -0.00715 -0.75492 D25 -3.02326 0.00037 0.00202 -0.01068 -0.00874 -3.03200 D26 1.17458 0.00073 0.00046 -0.01197 -0.01157 1.16301 D27 2.40226 0.00022 0.00204 0.00156 0.00370 2.40596 D28 0.12677 0.00025 0.00147 0.00059 0.00211 0.12889 D29 -1.95857 0.00062 -0.00009 -0.00069 -0.00073 -1.95930 D30 -0.00137 -0.00009 0.00192 0.00366 0.00562 0.00426 D31 3.13298 0.00002 -0.00073 0.00923 0.00854 3.14152 D32 3.13077 0.00004 0.00260 -0.00898 -0.00642 3.12434 D33 -0.01807 0.00015 -0.00004 -0.00342 -0.00351 -0.02158 D34 0.88314 -0.00039 -0.00421 -0.00472 -0.00899 0.87414 D35 -2.31738 0.00016 -0.00920 0.00234 -0.00691 -2.32429 D36 -3.13957 0.00013 -0.00672 0.00268 -0.00406 3.13956 D37 -0.05690 0.00068 -0.01171 0.00974 -0.00197 -0.05887 D38 -1.03491 -0.00105 0.00003 -0.00495 -0.00484 -1.03975 D39 2.04775 -0.00050 -0.00496 0.00210 -0.00275 2.04500 D40 -3.01733 0.00043 -0.00030 -0.00169 -0.00207 -3.01940 D41 -0.97124 -0.00025 -0.00676 -0.01040 -0.01730 -0.98854 D42 -0.99291 0.00033 -0.00100 0.00029 -0.00077 -0.99369 D43 1.05318 -0.00035 -0.00746 -0.00841 -0.01600 1.03718 D44 1.15545 -0.00039 0.00379 -0.00907 -0.00525 1.15020 D45 -3.08164 -0.00107 -0.00266 -0.01777 -0.02048 -3.10211 D46 -0.01803 0.00022 0.00242 0.00874 0.01123 -0.00681 D47 3.08967 0.00056 -0.00968 0.00912 -0.00049 3.08918 D48 -3.09653 -0.00038 0.00770 0.00112 0.00886 -3.08767 D49 0.01118 -0.00004 -0.00440 0.00150 -0.00286 0.00832 D50 -0.14487 0.00000 0.01148 0.01648 0.02804 -0.11683 D51 1.77443 0.00081 0.01432 0.02128 0.03545 1.80988 Item Value Threshold Converged? Maximum Force 0.011228 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.049104 0.001800 NO RMS Displacement 0.014378 0.001200 NO Predicted change in Energy=-3.354379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428358 2.302231 0.170913 2 6 0 0.542048 1.612692 -0.875192 3 6 0 0.578923 0.138305 -0.734828 4 6 0 1.617395 -0.333867 0.250223 5 6 0 2.902292 0.401259 0.084357 6 6 0 2.819849 1.743583 0.047211 7 1 0 1.352076 3.404726 0.167291 8 1 0 1.721729 -1.430386 0.274467 9 1 0 3.827454 -0.164124 0.056941 10 1 0 3.657118 2.422944 -0.021418 11 6 0 -0.231454 -0.702277 -1.386609 12 1 0 -0.989456 -0.371845 -2.083134 13 6 0 -0.138917 2.286739 -1.802317 14 1 0 -0.136835 3.364135 -1.877777 15 1 0 -0.753128 1.807174 -2.553526 16 1 0 -0.195551 -1.774457 -1.276624 17 16 0 0.956972 0.319882 1.901337 18 8 0 1.998634 0.046379 2.882709 19 8 0 0.881634 1.923265 1.456799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534713 0.000000 3 C 2.494891 1.481512 0.000000 4 C 2.644057 2.492392 1.507214 0.000000 5 C 2.407004 2.821180 2.477549 1.489591 0.000000 6 C 1.504538 2.460963 2.865354 2.408923 1.345367 7 H 1.105136 2.225826 3.475786 3.748913 3.380956 8 H 3.745560 3.460301 2.187572 1.101738 2.187417 9 H 3.442608 3.849654 3.357277 2.224979 1.084589 10 H 2.240297 3.330030 3.899207 3.440097 2.160593 11 C 3.769339 2.493779 1.337202 2.496636 3.633442 12 H 4.251733 2.782627 2.130258 3.498810 4.521218 13 C 2.519965 1.333272 2.504116 3.763659 4.045186 14 H 2.788297 2.129229 3.496373 4.613126 4.675992 15 H 3.525128 2.128875 2.804843 4.250229 4.721982 16 H 4.620803 3.489695 2.133544 2.773686 4.022765 17 S 2.673253 3.090733 2.669317 1.894657 2.663139 18 O 3.573223 4.323979 3.887236 2.686990 2.961978 19 O 1.447766 2.376963 2.842700 2.663046 2.878048 6 7 8 9 10 6 C 0.000000 7 H 2.219948 0.000000 8 H 3.366244 4.850406 0.000000 9 H 2.157477 4.344693 2.466742 0.000000 10 H 1.080398 2.512514 4.322203 2.593853 0.000000 11 C 4.165156 4.667938 2.665378 4.341449 5.172209 12 H 4.850177 4.980931 3.745573 5.275006 5.801049 13 C 3.531299 2.711514 4.646725 5.019528 4.195239 14 H 3.882493 2.529982 5.574392 5.648657 4.327354 15 H 4.419734 3.793007 4.960268 5.628701 5.122598 16 H 4.818899 5.594995 2.490026 4.533887 5.834104 17 S 2.989150 3.560798 2.508983 3.446117 3.925640 18 O 3.405135 4.366924 3.010056 3.372515 4.102753 19 O 2.403311 2.019622 3.653854 3.872292 3.184041 11 12 13 14 15 11 C 0.000000 12 H 1.081156 0.000000 13 C 3.019204 2.805413 0.000000 14 H 4.097060 3.837536 1.080037 0.000000 15 H 2.816235 2.241705 1.082383 1.805708 0.000000 16 H 1.078404 1.802238 4.095470 5.173969 3.843104 17 S 3.642493 4.488104 4.334345 4.974494 4.998227 18 O 4.874511 5.810610 5.615853 6.183038 6.342337 19 O 4.027084 4.615153 3.434454 3.772636 4.332277 16 17 18 19 16 H 0.000000 17 S 3.976682 0.000000 18 O 5.042811 1.457037 0.000000 19 O 4.722825 1.665571 2.608373 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 -0.396298 -1.451750 -0.098833 2 6 0 -1.534320 -0.425653 -0.184713 3 6 0 -1.071860 0.933649 0.180399 4 6 0 0.328800 0.949704 0.736805 5 6 0 0.546037 -0.163282 1.702700 6 6 0 0.185329 -1.391058 1.287407 7 1 0 -0.672241 -2.459275 -0.459492 8 1 0 0.633172 1.940552 1.110175 9 1 0 1.023814 0.054796 2.651649 10 1 0 0.317947 -2.307107 1.844656 11 6 0 -1.796403 2.045921 0.019164 12 1 0 -2.795740 2.045840 -0.393419 13 6 0 -2.781748 -0.756714 -0.519283 14 1 0 -3.083803 -1.761907 -0.773902 15 1 0 -3.593285 -0.042047 -0.566315 16 1 0 -1.449376 3.030730 0.288753 17 16 0 1.378383 0.436756 -0.754832 18 8 0 2.733562 0.265733 -0.247684 19 8 0 0.602458 -1.007554 -1.048151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6869395 0.9791610 0.8625006 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 351.5645435362 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000032 -0.001061 -0.003903 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336068902904E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9990 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 -0.002210103 -0.001028214 -0.004904018 2 6 0.002187286 0.002752022 0.000602834 3 6 -0.001011643 -0.003086020 -0.000200528 4 6 -0.003333850 0.001687970 0.000074570 5 6 0.001728900 0.001480373 0.000150581 6 6 0.001106641 -0.001013298 0.000681853 7 1 0.000592192 0.000965154 0.000811251 8 1 0.001052603 -0.000583842 0.000962356 9 1 -0.000232468 -0.000114670 -0.000499401 10 1 -0.000235146 -0.000092239 -0.000505232 11 6 0.000738448 0.000909730 0.000756675 12 1 0.000035891 -0.000429158 0.000020815 13 6 0.000071727 -0.000551056 0.001077599 14 1 -0.000065673 0.000469971 -0.000104812 15 1 0.000158115 0.000467359 -0.000013061 16 1 0.000001581 -0.000539057 -0.000151312 17 16 0.000729027 -0.010663551 0.001421562 18 8 -0.000508633 0.000363887 -0.000141098 19 8 -0.000804895 0.009004640 -0.000040633 ------------------------------------------------------------------- Cartesian Forces: Max 0.010663551 RMS 0.002227980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521759 RMS 0.001078276 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.37D-04 DEPred=-3.35D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.6345D+00 3.3549D-01 Trust test= 1.30D+00 RLast= 1.12D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.01186 0.01611 0.01980 0.02178 Eigenvalues --- 0.02601 0.02837 0.02850 0.02856 0.02931 Eigenvalues --- 0.03165 0.05275 0.05688 0.05862 0.07488 Eigenvalues --- 0.08011 0.08611 0.11153 0.11989 0.12470 Eigenvalues --- 0.14265 0.15163 0.15960 0.15992 0.16000 Eigenvalues --- 0.16042 0.16398 0.17128 0.19452 0.21587 Eigenvalues --- 0.25368 0.26619 0.32431 0.33542 0.34805 Eigenvalues --- 0.34958 0.34976 0.35932 0.36003 0.36056 Eigenvalues --- 0.36195 0.37148 0.39248 0.41580 0.48378 Eigenvalues --- 0.51466 0.55061 0.61741 0.64375 1.12935 Eigenvalues --- 1.17824 RFO step: Lambda=-2.45822265D-04 EMin= 6.03831372D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.01401501 RMS(Int)= 0.00009731 Iteration 2 RMS(Cart)= 0.00010768 RMS(Int)= 0.00004595 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90019 -0.00228 0.00133 -0.01003 -0.00870 2.89149 R2 2.84317 0.00105 0.00174 0.00249 0.00425 2.84742 R3 2.08841 0.00092 0.00495 0.00157 0.00651 2.09492 R4 2.73588 0.00168 -0.00065 0.00453 0.00387 2.73976 R5 2.79965 0.00309 -0.00051 0.00546 0.00490 2.80456 R6 2.51952 -0.00056 0.00191 -0.00455 -0.00263 2.51689 R7 2.84822 -0.00040 -0.00044 -0.00281 -0.00328 2.84494 R8 2.52695 -0.00074 0.00072 -0.00289 -0.00217 2.52478 R9 2.81492 0.00174 0.00235 0.00363 0.00601 2.82093 R10 2.08198 0.00070 0.00149 0.00178 0.00327 2.08525 R11 3.58038 -0.00117 -0.00495 -0.00201 -0.00696 3.57342 R12 2.54238 -0.00048 0.00120 -0.00181 -0.00056 2.54182 R13 2.04958 -0.00013 0.00026 -0.00028 -0.00002 2.04956 R14 2.04166 -0.00021 -0.00027 -0.00051 -0.00077 2.04088 R15 2.04309 -0.00017 0.00076 -0.00030 0.00047 2.04355 R16 2.03789 0.00052 0.00023 0.00083 0.00105 2.03894 R17 2.04097 0.00048 0.00054 0.00051 0.00105 2.04202 R18 2.04541 -0.00029 0.00048 -0.00101 -0.00052 2.04489 R19 2.75340 -0.00053 -0.00066 -0.00007 -0.00073 2.75267 R20 3.14747 0.00852 0.01019 0.00957 0.01976 3.16723 A1 1.88730 -0.00039 0.00229 0.00140 0.00366 1.89096 A2 1.98901 0.00069 0.00285 0.00487 0.00771 1.99672 A3 1.84390 0.00006 0.00114 0.00014 0.00140 1.84530 A4 2.01971 -0.00023 -0.00318 -0.00347 -0.00664 2.01308 A5 1.90190 0.00039 -0.00209 0.00033 -0.00190 1.90000 A6 1.81108 -0.00049 -0.00105 -0.00335 -0.00443 1.80664 A7 1.94785 0.00073 0.00415 0.00198 0.00606 1.95391 A8 2.14338 -0.00160 0.00131 -0.00027 0.00103 2.14440 A9 2.19164 0.00086 -0.00560 -0.00137 -0.00698 2.18466 A10 1.97234 -0.00049 -0.00129 -0.00238 -0.00374 1.96860 A11 2.17041 0.00136 -0.00413 -0.00053 -0.00464 2.16577 A12 2.14026 -0.00086 0.00536 0.00301 0.00839 2.14865 A13 1.94652 -0.00066 0.00168 -0.00108 0.00060 1.94712 A14 1.97297 0.00062 0.00150 0.00549 0.00700 1.97997 A15 1.79393 0.00064 -0.00154 0.00082 -0.00080 1.79313 A16 1.99537 -0.00029 -0.00147 -0.00595 -0.00740 1.98797 A17 1.80023 0.00097 -0.00174 0.00500 0.00328 1.80351 A18 1.93611 -0.00119 0.00129 -0.00378 -0.00247 1.93365 A19 2.02930 0.00038 0.00180 -0.00051 0.00123 2.03053 A20 2.07298 -0.00037 -0.00010 -0.00119 -0.00127 2.07172 A21 2.17935 0.00001 -0.00164 0.00203 0.00041 2.17976 A22 2.00962 0.00039 -0.00079 -0.00046 -0.00131 2.00831 A23 2.08114 -0.00024 0.00041 -0.00029 0.00012 2.08126 A24 2.19155 -0.00014 0.00020 0.00104 0.00125 2.19280 A25 2.14931 0.00044 -0.00328 0.00081 -0.00248 2.14683 A26 2.15927 -0.00007 0.00145 -0.00009 0.00135 2.16063 A27 1.97459 -0.00037 0.00184 -0.00075 0.00108 1.97567 A28 2.15546 -0.00013 0.00096 -0.00080 0.00015 2.15561 A29 2.15130 0.00046 -0.00226 0.00098 -0.00129 2.15001 A30 1.97641 -0.00033 0.00131 -0.00016 0.00114 1.97755 A31 1.84730 0.00045 0.00311 0.00296 0.00616 1.85346 A32 1.68640 -0.00055 0.00514 -0.00178 0.00324 1.68964 A33 1.97448 -0.00045 -0.00930 -0.00443 -0.01378 1.96070 A34 2.06231 -0.00141 -0.00643 -0.00154 -0.00811 2.05420 D1 0.97019 -0.00020 -0.00874 -0.00290 -0.01168 0.95851 D2 -2.14563 -0.00013 0.00003 -0.01646 -0.01643 -2.16206 D3 -3.04079 -0.00030 -0.00881 -0.00249 -0.01130 -3.05209 D4 0.12658 -0.00022 -0.00004 -0.01606 -0.01605 0.11053 D5 -1.06400 -0.00051 -0.00799 -0.00401 -0.01194 -1.07594 D6 2.10336 -0.00043 0.00078 -0.01758 -0.01669 2.08667 D7 -0.91248 0.00014 0.00232 -0.00012 0.00218 -0.91030 D8 2.27162 -0.00020 0.00752 -0.00696 0.00055 2.27217 D9 3.11562 -0.00027 -0.00106 -0.00524 -0.00627 3.10935 D10 0.01654 -0.00062 0.00413 -0.01208 -0.00790 0.00864 D11 1.08374 0.00022 0.00379 0.00095 0.00477 1.08850 D12 -2.01534 -0.00013 0.00899 -0.00589 0.00314 -2.01221 D13 1.14356 -0.00020 -0.01195 -0.00412 -0.01601 1.12755 D14 -0.88070 0.00003 -0.01421 -0.00598 -0.02007 -0.90077 D15 -3.04193 0.00038 -0.00871 -0.00011 -0.00874 -3.05067 D16 -0.14731 0.00009 0.00944 0.00562 0.01511 -0.13220 D17 2.97461 0.00040 0.00423 0.01133 0.01562 2.99023 D18 2.96765 -0.00003 0.00042 0.01966 0.02014 2.98779 D19 -0.19362 0.00027 -0.00479 0.02537 0.02066 -0.17296 D20 -0.02228 -0.00006 0.00213 0.01180 0.01394 -0.00834 D21 3.12347 -0.00014 0.00720 0.00748 0.01469 3.13816 D22 -3.13441 0.00004 0.01210 -0.00376 0.00833 -3.12608 D23 0.01134 -0.00005 0.01717 -0.00808 0.00908 0.02042 D24 -0.75492 0.00005 -0.00340 -0.00538 -0.00877 -0.76370 D25 -3.03200 0.00050 -0.00416 -0.00093 -0.00512 -3.03712 D26 1.16301 0.00122 -0.00551 0.00032 -0.00520 1.15781 D27 2.40596 -0.00028 0.00176 -0.01093 -0.00912 2.39684 D28 0.12889 0.00018 0.00100 -0.00648 -0.00546 0.12342 D29 -1.95930 0.00089 -0.00035 -0.00523 -0.00554 -1.96484 D30 0.00426 -0.00014 0.00268 0.00026 0.00295 0.00721 D31 3.14152 -0.00029 0.00406 -0.00857 -0.00449 3.13703 D32 3.12434 0.00020 -0.00306 0.00644 0.00337 3.12771 D33 -0.02158 0.00005 -0.00167 -0.00239 -0.00408 -0.02566 D34 0.87414 0.00011 -0.00428 0.00203 -0.00228 0.87186 D35 -2.32429 0.00039 -0.00329 0.00831 0.00501 -2.31928 D36 3.13956 0.00012 -0.00193 0.00351 0.00156 3.14112 D37 -0.05887 0.00040 -0.00094 0.00979 0.00885 -0.05002 D38 -1.03975 -0.00084 -0.00230 -0.00100 -0.00325 -1.04300 D39 2.04500 -0.00057 -0.00131 0.00528 0.00403 2.04903 D40 -3.01940 0.00023 -0.00099 -0.00050 -0.00152 -3.02092 D41 -0.98854 -0.00034 -0.00823 -0.00514 -0.01344 -1.00197 D42 -0.99369 0.00010 -0.00037 0.00046 0.00005 -0.99364 D43 1.03718 -0.00047 -0.00761 -0.00417 -0.01187 1.02531 D44 1.15020 -0.00029 -0.00250 -0.00559 -0.00808 1.14212 D45 -3.10211 -0.00085 -0.00974 -0.01022 -0.02000 -3.12212 D46 -0.00681 -0.00024 0.00534 -0.00017 0.00522 -0.00159 D47 3.08918 0.00013 -0.00023 0.00712 0.00693 3.09611 D48 -3.08767 -0.00052 0.00421 -0.00676 -0.00252 -3.09019 D49 0.00832 -0.00015 -0.00136 0.00053 -0.00080 0.00751 D50 -0.11683 0.00024 0.01334 0.00685 0.02020 -0.09663 D51 1.80988 0.00034 0.01687 0.00803 0.02480 1.83468 Item Value Threshold Converged? Maximum Force 0.008522 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.055092 0.001800 NO RMS Displacement 0.014037 0.001200 NO Predicted change in Energy=-1.735960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434320 2.303725 0.163485 2 6 0 0.543984 1.611710 -0.870756 3 6 0 0.582069 0.134249 -0.735728 4 6 0 1.615232 -0.334514 0.253865 5 6 0 2.904995 0.398826 0.089278 6 6 0 2.826811 1.740825 0.042969 7 1 0 1.367744 3.410294 0.158015 8 1 0 1.725885 -1.431937 0.286376 9 1 0 3.828003 -0.170113 0.063314 10 1 0 3.664956 2.417783 -0.031966 11 6 0 -0.224684 -0.699336 -1.398547 12 1 0 -0.974730 -0.359980 -2.099760 13 6 0 -0.151711 2.280542 -1.788675 14 1 0 -0.149032 3.357973 -1.871211 15 1 0 -0.780433 1.796377 -2.524372 16 1 0 -0.190133 -1.773212 -1.299768 17 16 0 0.947044 0.321662 1.896647 18 8 0 1.977552 0.053426 2.890596 19 8 0 0.891270 1.938055 1.457065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530110 0.000000 3 C 2.498308 1.484108 0.000000 4 C 2.645978 2.490007 1.505476 0.000000 5 C 2.407703 2.822610 2.479238 1.492770 0.000000 6 C 1.506788 2.462288 2.868157 2.412350 1.345073 7 H 1.108584 2.229766 3.485475 3.754201 3.381835 8 H 3.749037 3.464048 2.192247 1.103466 2.186513 9 H 3.443781 3.851255 3.356664 2.227037 1.084578 10 H 2.242086 3.330735 3.900514 3.443575 2.160656 11 C 3.769697 2.492057 1.336055 2.499770 3.635171 12 H 4.245130 2.775699 2.128020 3.499729 4.518843 13 C 2.515345 1.331879 2.500741 3.759331 4.051051 14 H 2.785396 2.128524 3.495172 4.611185 4.682643 15 H 3.519532 2.126647 2.796127 4.242464 4.729344 16 H 4.626161 3.490082 2.133739 2.782619 4.028276 17 S 2.677660 3.079805 2.664156 1.890971 2.665728 18 O 3.577161 4.316380 3.886403 2.689633 2.970999 19 O 1.449816 2.376102 2.856162 2.671400 2.880131 6 7 8 9 10 6 C 0.000000 7 H 2.220189 0.000000 8 H 3.367151 4.857154 0.000000 9 H 2.157425 4.345245 2.461881 0.000000 10 H 1.079989 2.509652 4.322231 2.594777 0.000000 11 C 4.164610 4.674160 2.679625 4.340667 5.168489 12 H 4.843179 4.979930 3.759795 5.270786 5.789511 13 C 3.538051 2.715637 4.649054 5.027295 4.203786 14 H 3.890358 2.533989 5.577968 5.657436 4.337428 15 H 4.427926 3.796655 4.960236 5.639227 5.134172 16 H 4.822172 5.605430 2.510667 4.535784 5.833822 17 S 2.997277 3.569241 2.504929 3.450054 3.937045 18 O 3.417241 4.371204 3.008588 3.386393 4.120544 19 O 2.405179 2.020408 3.663869 3.874443 3.184444 11 12 13 14 15 11 C 0.000000 12 H 1.081403 0.000000 13 C 3.006194 2.783252 0.000000 14 H 4.085449 3.815388 1.080591 0.000000 15 H 2.793729 2.206337 1.082107 1.806618 0.000000 16 H 1.078962 1.803553 4.083310 5.163070 3.819695 17 S 3.643307 4.486548 4.315793 4.961584 4.970349 18 O 4.879882 5.812962 5.602623 6.173912 6.321885 19 O 4.044219 4.627519 3.426359 3.765078 4.320475 16 17 18 19 16 H 0.000000 17 S 3.987322 0.000000 18 O 5.059112 1.456651 0.000000 19 O 4.747954 1.676028 2.605157 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 -0.394222 -1.455625 -0.086926 2 6 0 -1.526379 -0.431018 -0.185095 3 6 0 -1.073154 0.933497 0.182683 4 6 0 0.327471 0.953925 0.734309 5 6 0 0.550356 -0.156529 1.706717 6 6 0 0.188605 -1.386833 1.300875 7 1 0 -0.664350 -2.471768 -0.438269 8 1 0 0.637618 1.944682 1.108272 9 1 0 1.026646 0.068996 2.654660 10 1 0 0.318733 -2.298943 1.864345 11 6 0 -1.811229 2.035845 0.024193 12 1 0 -2.812576 2.020655 -0.383857 13 6 0 -2.768663 -0.758045 -0.536786 14 1 0 -3.072606 -1.764517 -0.786408 15 1 0 -3.573870 -0.038350 -0.604881 16 1 0 -1.478438 3.025269 0.297047 17 16 0 1.370755 0.442980 -0.757759 18 8 0 2.731015 0.275712 -0.264254 19 8 0 0.610242 -1.023838 -1.039069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6802537 0.9798535 0.8637585 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 351.4735627744 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001407 -0.000106 -0.001853 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338368760039E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9990 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 -0.000343147 0.000094121 -0.001459584 2 6 0.001907026 0.000489674 0.000540849 3 6 -0.000326912 -0.000593931 0.000469471 4 6 -0.000948633 0.001398259 0.000634906 5 6 0.000450149 0.001028188 -0.000315280 6 6 -0.000318141 -0.001375324 0.000767220 7 1 0.000261664 -0.000668608 0.000374418 8 1 0.000450567 0.000109379 0.000499867 9 1 -0.000359120 -0.000110274 -0.000322374 10 1 -0.000169283 -0.000015996 -0.000356409 11 6 0.000619265 -0.000508094 0.000109679 12 1 -0.000167190 -0.000669424 0.000093390 13 6 -0.000846375 0.001069008 -0.000279123 14 1 -0.000296760 0.000280370 -0.000030546 15 1 0.000139790 0.000570280 -0.000470420 16 1 -0.000099926 -0.000234027 -0.000031883 17 16 0.000265307 -0.007004077 0.001090436 18 8 -0.000181891 0.000005895 -0.000031455 19 8 -0.000036390 0.006134581 -0.001283162 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004077 RMS 0.001384962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005602437 RMS 0.000825594 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.30D-04 DEPred=-1.74D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 4.6345D+00 2.6468D-01 Trust test= 1.32D+00 RLast= 8.82D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.01170 0.01574 0.01988 0.02248 Eigenvalues --- 0.02439 0.02837 0.02848 0.02872 0.02934 Eigenvalues --- 0.03118 0.05026 0.05664 0.05840 0.07057 Eigenvalues --- 0.07968 0.08676 0.11326 0.12012 0.12467 Eigenvalues --- 0.14246 0.15159 0.15922 0.15970 0.16001 Eigenvalues --- 0.16027 0.16416 0.16996 0.19352 0.22792 Eigenvalues --- 0.25366 0.26255 0.31827 0.33801 0.34900 Eigenvalues --- 0.34962 0.35080 0.35842 0.35978 0.36051 Eigenvalues --- 0.36080 0.36782 0.38771 0.42325 0.48150 Eigenvalues --- 0.50627 0.54751 0.62222 0.67180 1.02388 Eigenvalues --- 1.18151 RFO step: Lambda=-1.17439324D-04 EMin= 5.64700001D-03 Quartic linear search produced a step of 0.49123. Iteration 1 RMS(Cart)= 0.01258228 RMS(Int)= 0.00005487 Iteration 2 RMS(Cart)= 0.00007390 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89149 -0.00069 -0.00427 0.00150 -0.00278 2.88871 R2 2.84742 -0.00015 0.00209 0.00030 0.00240 2.84982 R3 2.09492 -0.00068 0.00320 -0.00097 0.00223 2.09715 R4 2.73976 0.00000 0.00190 0.00032 0.00223 2.74198 R5 2.80456 0.00226 0.00241 -0.00032 0.00207 2.80663 R6 2.51689 0.00203 -0.00129 0.00327 0.00198 2.51886 R7 2.84494 -0.00020 -0.00161 0.00010 -0.00153 2.84341 R8 2.52478 0.00058 -0.00106 0.00099 -0.00008 2.52470 R9 2.82093 -0.00011 0.00295 0.00051 0.00347 2.82440 R10 2.08525 -0.00005 0.00160 -0.00002 0.00158 2.08683 R11 3.57342 -0.00093 -0.00342 -0.00302 -0.00645 3.56697 R12 2.54182 -0.00103 -0.00027 -0.00139 -0.00163 2.54019 R13 2.04956 -0.00024 -0.00001 -0.00070 -0.00071 2.04885 R14 2.04088 -0.00012 -0.00038 -0.00035 -0.00073 2.04015 R15 2.04355 -0.00015 0.00023 -0.00035 -0.00012 2.04343 R16 2.03894 0.00023 0.00052 0.00077 0.00128 2.04023 R17 2.04202 0.00028 0.00051 0.00090 0.00141 2.04343 R18 2.04489 -0.00002 -0.00026 -0.00018 -0.00043 2.04445 R19 2.75267 -0.00015 -0.00036 -0.00036 -0.00072 2.75196 R20 3.16723 0.00560 0.00971 0.00471 0.01441 3.18164 A1 1.89096 -0.00025 0.00180 0.00113 0.00291 1.89387 A2 1.99672 0.00007 0.00379 0.00372 0.00752 2.00424 A3 1.84530 0.00044 0.00069 -0.00036 0.00037 1.84567 A4 2.01308 0.00007 -0.00326 -0.00212 -0.00539 2.00769 A5 1.90000 0.00009 -0.00093 0.00031 -0.00068 1.89932 A6 1.80664 -0.00037 -0.00218 -0.00289 -0.00510 1.80155 A7 1.95391 -0.00036 0.00298 -0.00013 0.00279 1.95670 A8 2.14440 -0.00158 0.00050 -0.00341 -0.00288 2.14152 A9 2.18466 0.00194 -0.00343 0.00358 0.00018 2.18484 A10 1.96860 -0.00007 -0.00184 -0.00027 -0.00217 1.96643 A11 2.16577 0.00228 -0.00228 0.00417 0.00192 2.16769 A12 2.14865 -0.00221 0.00412 -0.00391 0.00024 2.14889 A13 1.94712 -0.00045 0.00030 -0.00174 -0.00147 1.94565 A14 1.97997 0.00015 0.00344 0.00285 0.00630 1.98627 A15 1.79313 0.00062 -0.00039 0.00271 0.00228 1.79541 A16 1.98797 -0.00012 -0.00364 -0.00299 -0.00661 1.98136 A17 1.80351 0.00079 0.00161 0.00306 0.00469 1.80820 A18 1.93365 -0.00088 -0.00121 -0.00339 -0.00461 1.92904 A19 2.03053 0.00019 0.00060 -0.00118 -0.00060 2.02993 A20 2.07172 -0.00036 -0.00062 -0.00072 -0.00135 2.07037 A21 2.17976 0.00017 0.00020 0.00210 0.00229 2.18205 A22 2.00831 0.00055 -0.00064 0.00058 -0.00009 2.00821 A23 2.08126 -0.00034 0.00006 -0.00081 -0.00075 2.08052 A24 2.19280 -0.00020 0.00061 0.00048 0.00110 2.19390 A25 2.14683 0.00083 -0.00122 0.00273 0.00151 2.14834 A26 2.16063 -0.00029 0.00066 -0.00056 0.00010 2.16073 A27 1.97567 -0.00053 0.00053 -0.00211 -0.00159 1.97409 A28 2.15561 -0.00018 0.00007 -0.00017 -0.00010 2.15551 A29 2.15001 0.00076 -0.00064 0.00268 0.00205 2.15206 A30 1.97755 -0.00058 0.00056 -0.00251 -0.00195 1.97560 A31 1.85346 0.00016 0.00303 0.00044 0.00350 1.85696 A32 1.68964 -0.00080 0.00159 -0.00035 0.00118 1.69082 A33 1.96070 -0.00007 -0.00677 -0.00053 -0.00729 1.95341 A34 2.05420 -0.00062 -0.00399 -0.00163 -0.00568 2.04851 D1 0.95851 -0.00015 -0.00574 -0.00622 -0.01198 0.94653 D2 -2.16206 -0.00012 -0.00807 -0.00841 -0.01651 -2.17857 D3 -3.05209 -0.00022 -0.00555 -0.00509 -0.01062 -3.06271 D4 0.11053 -0.00018 -0.00789 -0.00728 -0.01515 0.09537 D5 -1.07594 -0.00036 -0.00587 -0.00694 -0.01278 -1.08872 D6 2.08667 -0.00032 -0.00820 -0.00913 -0.01731 2.06936 D7 -0.91030 -0.00022 0.00107 0.00056 0.00162 -0.90868 D8 2.27217 -0.00045 0.00027 -0.00572 -0.00545 2.26672 D9 3.10935 -0.00015 -0.00308 -0.00384 -0.00689 3.10245 D10 0.00864 -0.00038 -0.00388 -0.01011 -0.01397 -0.00533 D11 1.08850 0.00021 0.00234 0.00089 0.00323 1.09174 D12 -2.01221 -0.00002 0.00154 -0.00539 -0.00384 -2.01604 D13 1.12755 0.00017 -0.00787 -0.00212 -0.00998 1.11757 D14 -0.90077 0.00018 -0.00986 -0.00340 -0.01322 -0.91399 D15 -3.05067 0.00026 -0.00429 0.00056 -0.00371 -3.05438 D16 -0.13220 0.00004 0.00742 0.00974 0.01719 -0.11501 D17 2.99023 0.00024 0.00768 0.00896 0.01665 3.00688 D18 2.98779 -0.00005 0.00989 0.01190 0.02181 3.00960 D19 -0.17296 0.00015 0.01015 0.01111 0.02127 -0.15169 D20 -0.00834 -0.00023 0.00685 -0.00200 0.00484 -0.00351 D21 3.13816 -0.00036 0.00721 -0.00210 0.00510 -3.13993 D22 -3.12608 -0.00015 0.00409 -0.00443 -0.00032 -3.12641 D23 0.02042 -0.00028 0.00446 -0.00453 -0.00006 0.02036 D24 -0.76370 -0.00009 -0.00431 -0.00908 -0.01338 -0.77708 D25 -3.03712 0.00036 -0.00252 -0.00583 -0.00834 -3.04545 D26 1.15781 0.00095 -0.00255 -0.00489 -0.00745 1.15036 D27 2.39684 -0.00035 -0.00448 -0.00841 -0.01287 2.38397 D28 0.12342 0.00010 -0.00268 -0.00516 -0.00783 0.11559 D29 -1.96484 0.00069 -0.00272 -0.00422 -0.00694 -1.97178 D30 0.00721 -0.00025 0.00145 -0.00332 -0.00186 0.00534 D31 3.13703 -0.00010 -0.00221 0.00357 0.00137 3.13839 D32 3.12771 0.00000 0.00165 -0.00413 -0.00248 3.12523 D33 -0.02566 0.00016 -0.00200 0.00276 0.00075 -0.02490 D34 0.87186 0.00040 -0.00112 0.00390 0.00277 0.87464 D35 -2.31928 0.00046 0.00246 0.00812 0.01057 -2.30872 D36 3.14112 0.00009 0.00077 0.00367 0.00445 -3.13762 D37 -0.05002 0.00015 0.00435 0.00789 0.01224 -0.03778 D38 -1.04300 -0.00052 -0.00160 -0.00005 -0.00163 -1.04463 D39 2.04903 -0.00046 0.00198 0.00416 0.00617 2.05520 D40 -3.02092 -0.00005 -0.00074 -0.00200 -0.00275 -3.02367 D41 -1.00197 -0.00039 -0.00660 -0.00258 -0.00920 -1.01118 D42 -0.99364 -0.00002 0.00002 -0.00177 -0.00176 -0.99540 D43 1.02531 -0.00036 -0.00583 -0.00235 -0.00821 1.01710 D44 1.14212 -0.00015 -0.00397 -0.00525 -0.00921 1.13291 D45 -3.12212 -0.00049 -0.00983 -0.00583 -0.01566 -3.13778 D46 -0.00159 -0.00030 0.00256 -0.00012 0.00247 0.00088 D47 3.09611 -0.00006 0.00340 0.00659 0.01002 3.10613 D48 -3.09019 -0.00035 -0.00124 -0.00453 -0.00576 -3.09595 D49 0.00751 -0.00011 -0.00040 0.00217 0.00179 0.00930 D50 -0.09663 0.00027 0.00992 0.00429 0.01420 -0.08243 D51 1.83468 0.00005 0.01218 0.00447 0.01661 1.85129 Item Value Threshold Converged? Maximum Force 0.005602 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.041698 0.001800 NO RMS Displacement 0.012601 0.001200 NO Predicted change in Energy=-8.617874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440306 2.304913 0.156872 2 6 0 0.544193 1.611571 -0.869286 3 6 0 0.585110 0.132698 -0.738545 4 6 0 1.611072 -0.333129 0.258665 5 6 0 2.905642 0.395145 0.092661 6 6 0 2.832057 1.736264 0.038940 7 1 0 1.383891 3.413232 0.151618 8 1 0 1.725107 -1.430706 0.301166 9 1 0 3.824795 -0.179199 0.064635 10 1 0 3.671020 2.410332 -0.046595 11 6 0 -0.212773 -0.702853 -1.409494 12 1 0 -0.959963 -0.366678 -2.115172 13 6 0 -0.164253 2.283009 -1.777010 14 1 0 -0.163446 3.361430 -1.856381 15 1 0 -0.802498 1.802550 -2.506574 16 1 0 -0.175533 -1.777398 -1.311567 17 16 0 0.937420 0.326102 1.894052 18 8 0 1.958430 0.057868 2.897205 19 8 0 0.898560 1.951206 1.455635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528640 0.000000 3 C 2.500330 1.485205 0.000000 4 C 2.645522 2.488445 1.504666 0.000000 5 C 2.408017 2.825150 2.478841 1.494608 0.000000 6 C 1.508058 2.464699 2.867871 2.412773 1.344210 7 H 1.109766 2.234573 3.491754 3.754769 3.380540 8 H 3.749238 3.466982 2.196548 1.104303 2.184232 9 H 3.444576 3.852455 3.352303 2.227535 1.084204 10 H 2.242453 3.330448 3.897339 3.444292 2.160132 11 C 3.772641 2.494269 1.336014 2.499171 3.631333 12 H 4.249808 2.779961 2.128785 3.499492 4.516393 13 C 2.512964 1.332925 2.502757 3.760310 4.060044 14 H 2.782344 2.130051 3.497800 4.612169 4.692218 15 H 3.518022 2.128559 2.799962 4.246527 4.742058 16 H 4.629526 3.492668 2.134337 2.782714 4.023113 17 S 2.680743 3.072961 2.663099 1.887560 2.669022 18 O 3.581493 4.312831 3.887196 2.689876 2.979335 19 O 1.450994 2.376170 2.866993 2.675555 2.882256 6 7 8 9 10 6 C 0.000000 7 H 2.218581 0.000000 8 H 3.365086 4.858243 0.000000 9 H 2.157588 4.344092 2.455790 0.000000 10 H 1.079602 2.505206 4.319848 2.596475 0.000000 11 C 4.161519 4.682793 2.685425 4.330037 5.160742 12 H 4.841692 4.991964 3.765694 5.261237 5.782456 13 C 3.546051 2.719146 4.656198 5.036529 4.209497 14 H 3.899544 2.535546 5.584462 5.668546 4.345463 15 H 4.437795 3.800076 4.972538 5.652458 5.141329 16 H 4.818225 5.613853 2.516651 4.522255 5.825221 17 S 3.003274 3.572924 2.498822 3.455290 3.947492 18 O 3.427816 4.373421 3.001618 3.400437 4.139204 19 O 2.406582 2.018298 3.667875 3.877673 3.186538 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 C 3.008786 2.787176 0.000000 14 H 4.089075 3.821021 1.081338 0.000000 15 H 2.797928 2.209873 1.081879 1.805892 0.000000 16 H 1.079641 1.803121 4.087013 5.167642 3.825853 17 S 3.646245 4.489307 4.303471 4.948825 4.957087 18 O 4.882671 5.815598 5.595116 6.165425 6.314069 19 O 4.060548 4.645143 3.419014 3.753137 4.314486 16 17 18 19 16 H 0.000000 17 S 3.992413 0.000000 18 O 5.063177 1.456272 0.000000 19 O 4.765875 1.683652 2.605030 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 -0.394727 -1.458274 -0.069149 2 6 0 -1.522677 -0.433011 -0.184499 3 6 0 -1.074212 0.934946 0.180750 4 6 0 0.328279 0.959377 0.725215 5 6 0 0.551861 -0.141591 1.710981 6 6 0 0.187929 -1.374897 1.319303 7 1 0 -0.658928 -2.481870 -0.406832 8 1 0 0.646706 1.951028 1.092255 9 1 0 1.023389 0.096766 2.657736 10 1 0 0.309266 -2.280164 1.894900 11 6 0 -1.816333 2.034990 0.025533 12 1 0 -2.818811 2.018559 -0.379504 13 6 0 -2.760438 -0.762580 -0.553308 14 1 0 -3.060820 -1.771447 -0.800795 15 1 0 -3.565501 -0.045019 -0.639577 16 1 0 -1.484821 3.026242 0.295989 17 16 0 1.366249 0.440005 -0.763326 18 8 0 2.729826 0.279746 -0.277832 19 8 0 0.614105 -1.043239 -1.025907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6729216 0.9799664 0.8643958 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 351.3535559989 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003519 0.000093 -0.000602 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339573900170E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9990 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 0.000361715 0.000236730 0.000790321 2 6 0.000808754 0.000813103 -0.000894414 3 6 -0.000566364 0.000143632 0.000457788 4 6 0.000711894 0.001037659 0.001001694 5 6 -0.000386267 0.000272753 -0.000560487 6 6 -0.001080135 -0.000904357 0.000319723 7 1 -0.000123830 -0.001210288 -0.000232640 8 1 -0.000056914 0.000275724 -0.000001250 9 1 -0.000222762 -0.000091961 -0.000110194 10 1 -0.000002276 0.000099565 -0.000084129 11 6 0.000461662 -0.000655477 0.000275160 12 1 -0.000038876 -0.000548287 0.000024620 13 6 -0.000227806 0.000674876 0.000411598 14 1 -0.000232584 -0.000086754 0.000122146 15 1 0.000210010 0.000382841 -0.000424974 16 1 0.000013500 0.000086532 -0.000051641 17 16 -0.000172301 -0.004243240 0.000707091 18 8 0.000107370 -0.000153212 0.000136101 19 8 0.000435211 0.003870161 -0.001886513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243240 RMS 0.000935281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003477772 RMS 0.000604267 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.21D-04 DEPred=-8.62D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 4.6345D+00 2.3432D-01 Trust test= 1.40D+00 RLast= 7.81D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00508 0.01141 0.01603 0.01968 0.02094 Eigenvalues --- 0.02381 0.02837 0.02849 0.02886 0.02931 Eigenvalues --- 0.03059 0.05055 0.05651 0.05820 0.07117 Eigenvalues --- 0.07979 0.08987 0.11285 0.12000 0.12346 Eigenvalues --- 0.14164 0.15137 0.15654 0.15979 0.16001 Eigenvalues --- 0.16016 0.16335 0.16813 0.19243 0.22902 Eigenvalues --- 0.25209 0.26443 0.31146 0.34246 0.34951 Eigenvalues --- 0.34960 0.35231 0.35696 0.35999 0.36055 Eigenvalues --- 0.36130 0.36574 0.38661 0.43825 0.47733 Eigenvalues --- 0.49696 0.54772 0.62841 0.66694 0.80711 Eigenvalues --- 1.18152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-5.26499933D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65423 -0.65423 Iteration 1 RMS(Cart)= 0.01199978 RMS(Int)= 0.00004699 Iteration 2 RMS(Cart)= 0.00006886 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88871 -0.00033 -0.00182 0.00052 -0.00130 2.88741 R2 2.84982 -0.00073 0.00157 -0.00069 0.00090 2.85071 R3 2.09715 -0.00120 0.00146 -0.00215 -0.00069 2.09646 R4 2.74198 -0.00095 0.00146 -0.00097 0.00049 2.74247 R5 2.80663 0.00135 0.00136 -0.00079 0.00055 2.80718 R6 2.51886 0.00055 0.00129 -0.00091 0.00038 2.51924 R7 2.84341 -0.00001 -0.00100 0.00114 0.00012 2.84353 R8 2.52470 0.00031 -0.00005 -0.00013 -0.00018 2.52452 R9 2.82440 -0.00096 0.00227 -0.00064 0.00164 2.82604 R10 2.08683 -0.00028 0.00103 -0.00026 0.00077 2.08760 R11 3.56697 -0.00063 -0.00422 -0.00171 -0.00593 3.56104 R12 2.54019 -0.00071 -0.00107 -0.00041 -0.00146 2.53873 R13 2.04885 -0.00014 -0.00046 -0.00026 -0.00072 2.04812 R14 2.04015 0.00007 -0.00048 0.00028 -0.00020 2.03996 R15 2.04343 -0.00016 -0.00008 -0.00040 -0.00048 2.04295 R16 2.04023 -0.00009 0.00084 -0.00012 0.00072 2.04095 R17 2.04343 -0.00010 0.00092 -0.00027 0.00066 2.04409 R18 2.04445 -0.00001 -0.00028 -0.00028 -0.00056 2.04389 R19 2.75196 0.00020 -0.00047 0.00011 -0.00036 2.75159 R20 3.18164 0.00348 0.00943 0.00195 0.01137 3.19301 A1 1.89387 -0.00017 0.00190 -0.00074 0.00114 1.89501 A2 2.00424 -0.00039 0.00492 -0.00242 0.00251 2.00675 A3 1.84567 0.00050 0.00024 0.00111 0.00138 1.84705 A4 2.00769 0.00026 -0.00353 0.00101 -0.00253 2.00516 A5 1.89932 -0.00001 -0.00045 0.00052 0.00004 1.89936 A6 1.80155 -0.00013 -0.00333 0.00082 -0.00252 1.79902 A7 1.95670 -0.00062 0.00182 -0.00108 0.00069 1.95739 A8 2.14152 -0.00108 -0.00189 -0.00207 -0.00395 2.13758 A9 2.18484 0.00170 0.00012 0.00321 0.00334 2.18818 A10 1.96643 0.00013 -0.00142 0.00022 -0.00126 1.96517 A11 2.16769 0.00194 0.00126 0.00362 0.00490 2.17259 A12 2.14889 -0.00207 0.00016 -0.00374 -0.00357 2.14532 A13 1.94565 -0.00037 -0.00096 -0.00179 -0.00279 1.94286 A14 1.98627 -0.00011 0.00412 -0.00116 0.00297 1.98924 A15 1.79541 0.00040 0.00149 0.00128 0.00276 1.79817 A16 1.98136 0.00005 -0.00432 0.00008 -0.00422 1.97714 A17 1.80820 0.00063 0.00307 0.00297 0.00605 1.81425 A18 1.92904 -0.00051 -0.00301 -0.00087 -0.00388 1.92516 A19 2.02993 0.00004 -0.00040 -0.00106 -0.00148 2.02845 A20 2.07037 -0.00021 -0.00088 -0.00013 -0.00102 2.06934 A21 2.18205 0.00018 0.00150 0.00122 0.00271 2.18477 A22 2.00821 0.00049 -0.00006 0.00042 0.00035 2.00856 A23 2.08052 -0.00031 -0.00049 -0.00051 -0.00101 2.07951 A24 2.19390 -0.00017 0.00072 0.00017 0.00087 2.19477 A25 2.14834 0.00071 0.00099 0.00163 0.00262 2.15096 A26 2.16073 -0.00034 0.00007 -0.00070 -0.00064 2.16009 A27 1.97409 -0.00037 -0.00104 -0.00096 -0.00200 1.97209 A28 2.15551 -0.00022 -0.00007 -0.00050 -0.00056 2.15495 A29 2.15206 0.00057 0.00134 0.00116 0.00250 2.15455 A30 1.97560 -0.00035 -0.00127 -0.00065 -0.00193 1.97368 A31 1.85696 0.00003 0.00229 0.00001 0.00232 1.85928 A32 1.69082 -0.00082 0.00077 -0.00144 -0.00071 1.69011 A33 1.95341 0.00016 -0.00477 0.00108 -0.00369 1.94972 A34 2.04851 -0.00008 -0.00372 0.00049 -0.00327 2.04524 D1 0.94653 -0.00001 -0.00784 0.00079 -0.00706 0.93947 D2 -2.17857 -0.00003 -0.01080 -0.00328 -0.01408 -2.19265 D3 -3.06271 -0.00012 -0.00695 -0.00049 -0.00744 -3.07015 D4 0.09537 -0.00015 -0.00991 -0.00457 -0.01446 0.08091 D5 -1.08872 -0.00017 -0.00836 -0.00002 -0.00837 -1.09709 D6 2.06936 -0.00020 -0.01133 -0.00410 -0.01539 2.05397 D7 -0.90868 -0.00036 0.00106 -0.00094 0.00012 -0.90856 D8 2.26672 -0.00047 -0.00357 -0.00333 -0.00689 2.25983 D9 3.10245 0.00012 -0.00451 0.00223 -0.00226 3.10019 D10 -0.00533 0.00001 -0.00914 -0.00016 -0.00928 -0.01461 D11 1.09174 0.00013 0.00212 0.00025 0.00237 1.09411 D12 -2.01604 0.00003 -0.00251 -0.00214 -0.00464 -2.02069 D13 1.11757 0.00025 -0.00653 -0.00043 -0.00697 1.11060 D14 -0.91399 0.00019 -0.00865 -0.00040 -0.00903 -0.92302 D15 -3.05438 -0.00003 -0.00243 -0.00229 -0.00471 -3.05908 D16 -0.11501 -0.00006 0.01124 0.00092 0.01218 -0.10283 D17 3.00688 0.00012 0.01089 0.00584 0.01676 3.02364 D18 3.00960 -0.00006 0.01427 0.00506 0.01936 3.02896 D19 -0.15169 0.00012 0.01392 0.00998 0.02394 -0.12775 D20 -0.00351 -0.00021 0.00317 -0.00245 0.00071 -0.00280 D21 -3.13993 -0.00035 0.00334 -0.00364 -0.00031 -3.14024 D22 -3.12641 -0.00022 -0.00021 -0.00702 -0.00723 -3.13363 D23 0.02036 -0.00036 -0.00004 -0.00821 -0.00825 0.01211 D24 -0.77708 -0.00011 -0.00875 -0.00303 -0.01178 -0.78886 D25 -3.04545 0.00025 -0.00546 -0.00051 -0.00596 -3.05141 D26 1.15036 0.00066 -0.00487 0.00031 -0.00456 1.14580 D27 2.38397 -0.00034 -0.00842 -0.00799 -0.01639 2.36758 D28 0.11559 0.00002 -0.00512 -0.00546 -0.01056 0.10503 D29 -1.97178 0.00043 -0.00454 -0.00464 -0.00917 -1.98094 D30 0.00534 -0.00013 -0.00122 -0.00007 -0.00129 0.00405 D31 3.13839 -0.00015 0.00089 -0.00471 -0.00381 3.13458 D32 3.12523 0.00010 -0.00162 0.00540 0.00378 3.12901 D33 -0.02490 0.00008 0.00049 0.00077 0.00126 -0.02364 D34 0.87464 0.00037 0.00181 0.00334 0.00513 0.87977 D35 -2.30872 0.00032 0.00691 0.00397 0.01087 -2.29785 D36 -3.13762 -0.00007 0.00291 0.00018 0.00310 -3.13452 D37 -0.03778 -0.00012 0.00801 0.00081 0.00883 -0.02895 D38 -1.04463 -0.00026 -0.00107 0.00108 0.00003 -1.04461 D39 2.05520 -0.00030 0.00404 0.00171 0.00576 2.06096 D40 -3.02367 -0.00010 -0.00180 -0.00118 -0.00298 -3.02665 D41 -1.01118 -0.00024 -0.00602 -0.00056 -0.00660 -1.01777 D42 -0.99540 -0.00012 -0.00115 -0.00154 -0.00269 -0.99809 D43 1.01710 -0.00026 -0.00537 -0.00092 -0.00630 1.01079 D44 1.13291 0.00004 -0.00603 -0.00013 -0.00614 1.12677 D45 -3.13778 -0.00010 -0.01025 0.00049 -0.00975 3.13565 D46 0.00088 -0.00027 0.00162 -0.00172 -0.00009 0.00079 D47 3.10613 -0.00016 0.00656 0.00084 0.00742 3.11355 D48 -3.09595 -0.00021 -0.00377 -0.00236 -0.00614 -3.10209 D49 0.00930 -0.00010 0.00117 0.00020 0.00137 0.01067 D50 -0.08243 0.00025 0.00929 0.00123 0.01051 -0.07192 D51 1.85129 -0.00007 0.01087 0.00086 0.01172 1.86302 Item Value Threshold Converged? Maximum Force 0.003478 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.036293 0.001800 NO RMS Displacement 0.012014 0.001200 NO Predicted change in Energy=-5.311445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444969 2.305711 0.151666 2 6 0 0.543928 1.612317 -0.869104 3 6 0 0.585487 0.133082 -0.739331 4 6 0 1.605768 -0.330785 0.264697 5 6 0 2.904248 0.391070 0.093482 6 6 0 2.834948 1.731407 0.034169 7 1 0 1.395511 3.413980 0.143734 8 1 0 1.719685 -1.428477 0.314540 9 1 0 3.819280 -0.188890 0.061385 10 1 0 3.674815 2.402745 -0.061994 11 6 0 -0.200708 -0.707953 -1.417004 12 1 0 -0.943101 -0.379875 -2.131119 13 6 0 -0.174003 2.288471 -1.766107 14 1 0 -0.175726 3.367781 -1.837732 15 1 0 -0.817486 1.814111 -2.494619 16 1 0 -0.156327 -1.782527 -1.318165 17 16 0 0.929518 0.331102 1.894311 18 8 0 1.943406 0.060832 2.903845 19 8 0 0.904929 1.962252 1.454172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527954 0.000000 3 C 2.500581 1.485498 0.000000 4 C 2.643813 2.487701 1.504732 0.000000 5 C 2.408055 2.826504 2.477255 1.495474 0.000000 6 C 1.508533 2.465533 2.865837 2.411776 1.343437 7 H 1.109400 2.235402 3.492884 3.752613 3.378875 8 H 3.747820 3.468406 2.198980 1.104712 2.182386 9 H 3.445074 3.852023 3.346973 2.227353 1.083820 10 H 2.242159 3.328462 3.892827 3.443816 2.159810 11 C 3.775069 2.497664 1.335920 2.496744 3.623558 12 H 4.257506 2.787968 2.129972 3.498439 4.510577 13 C 2.509825 1.333126 2.505354 3.761948 4.066182 14 H 2.777112 2.130211 3.499887 4.612301 4.698578 15 H 3.516134 2.129898 2.806283 4.252830 4.751276 16 H 4.630146 3.495280 2.134220 2.778127 4.010536 17 S 2.683577 3.070286 2.663389 1.884423 2.673227 18 O 3.586420 4.312863 3.888689 2.689324 2.988380 19 O 1.451250 2.377054 2.873911 2.676573 2.883984 6 7 8 9 10 6 C 0.000000 7 H 2.216988 0.000000 8 H 3.362631 4.856300 0.000000 9 H 2.158052 4.343053 2.451319 0.000000 10 H 1.079499 2.502029 4.317705 2.598588 0.000000 11 C 4.155910 4.687659 2.684270 4.314552 5.150939 12 H 4.839384 5.003738 3.764471 5.246315 5.774894 13 C 3.550366 2.716180 4.661636 5.042157 4.210755 14 H 3.904598 2.529254 5.588287 5.675969 4.348702 15 H 4.443183 3.797083 4.984274 5.660809 5.142463 16 H 4.808770 5.616853 2.512071 4.499810 5.811379 17 S 3.008595 3.575725 2.493222 3.461319 3.956702 18 O 3.438126 4.377442 2.995429 3.414798 4.156745 19 O 2.407212 2.016291 3.668737 3.880812 3.188269 11 12 13 14 15 11 C 0.000000 12 H 1.081084 0.000000 13 C 3.016810 2.800860 0.000000 14 H 4.097468 3.836648 1.081685 0.000000 15 H 2.811134 2.227440 1.081581 1.804784 0.000000 16 H 1.080023 1.802038 4.095607 5.176486 3.841482 17 S 3.649912 4.496252 4.295081 4.936713 4.951166 18 O 4.884464 5.820396 5.590550 6.157043 6.311887 19 O 4.073828 4.664235 3.411848 3.738978 4.310639 16 17 18 19 16 H 0.000000 17 S 3.995810 0.000000 18 O 5.062828 1.456081 0.000000 19 O 4.778650 1.689668 2.606796 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 -0.397402 -1.459356 -0.051518 2 6 0 -1.521740 -0.433209 -0.183916 3 6 0 -1.074177 0.937321 0.173908 4 6 0 0.330162 0.964468 0.713644 5 6 0 0.548812 -0.124368 1.715178 6 6 0 0.182318 -1.360486 1.337661 7 1 0 -0.660702 -2.487216 -0.375473 8 1 0 0.654538 1.958136 1.071122 9 1 0 1.013734 0.127463 2.661272 10 1 0 0.293132 -2.258576 1.926281 11 6 0 -1.815441 2.038461 0.023240 12 1 0 -2.820640 2.026327 -0.374466 13 6 0 -2.753929 -0.767046 -0.567955 14 1 0 -3.048416 -1.778137 -0.814967 15 1 0 -3.560898 -0.053888 -0.668084 16 1 0 -1.480516 3.029100 0.293255 17 16 0 1.365261 0.432844 -0.768582 18 8 0 2.730642 0.279170 -0.286618 19 8 0 0.616105 -1.062097 -1.011266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6669698 0.9798824 0.8647334 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 351.2674295357 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004125 0.000547 0.000252 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340297720645E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 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 0.000707261 -0.000012149 0.002188806 2 6 -0.000017419 0.000703229 -0.001014376 3 6 -0.000382447 0.000243145 0.000225569 4 6 0.001465402 0.000601704 0.001084168 5 6 -0.000858953 -0.000288628 -0.000482255 6 6 -0.001133708 -0.000296808 -0.000141107 7 1 -0.000277283 -0.000951293 -0.000470928 8 1 -0.000312616 0.000233220 -0.000306870 9 1 -0.000047792 -0.000043676 0.000061803 10 1 0.000106881 0.000127797 0.000139224 11 6 0.000361574 -0.000532576 0.000025506 12 1 -0.000054214 -0.000309736 0.000058208 13 6 -0.000090477 0.000409025 0.000285847 14 1 -0.000118429 -0.000198431 0.000114588 15 1 0.000130391 0.000162210 -0.000321368 16 1 -0.000027359 0.000218134 0.000049693 17 16 -0.000286676 -0.002053334 0.000273256 18 8 0.000230703 -0.000165725 0.000193439 19 8 0.000605163 0.002153891 -0.001963204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188806 RMS 0.000714479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804361 RMS 0.000396359 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -7.24D-05 DEPred=-5.31D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 4.6345D+00 2.0319D-01 Trust test= 1.36D+00 RLast= 6.77D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00495 0.01134 0.01557 0.01974 0.02118 Eigenvalues --- 0.02391 0.02839 0.02847 0.02898 0.02922 Eigenvalues --- 0.02993 0.05285 0.05657 0.05822 0.07025 Eigenvalues --- 0.07993 0.09006 0.11153 0.11997 0.12450 Eigenvalues --- 0.14104 0.15176 0.15323 0.15989 0.16002 Eigenvalues --- 0.16017 0.16278 0.16690 0.19143 0.21611 Eigenvalues --- 0.25144 0.26998 0.30340 0.34425 0.34518 Eigenvalues --- 0.34960 0.34984 0.35896 0.36020 0.36060 Eigenvalues --- 0.36405 0.36996 0.38907 0.43848 0.46668 Eigenvalues --- 0.48906 0.53362 0.60920 0.66287 0.69714 Eigenvalues --- 1.17995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.62018656D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07724 -1.58148 0.50423 Iteration 1 RMS(Cart)= 0.00685933 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88741 0.00021 0.00000 0.00131 0.00132 2.88873 R2 2.85071 -0.00080 -0.00025 -0.00057 -0.00082 2.84989 R3 2.09646 -0.00093 -0.00187 -0.00053 -0.00240 2.09406 R4 2.74247 -0.00144 -0.00060 -0.00296 -0.00356 2.73891 R5 2.80718 0.00069 -0.00045 0.00095 0.00051 2.80770 R6 2.51924 0.00018 -0.00059 0.00093 0.00034 2.51958 R7 2.84353 0.00018 0.00091 0.00052 0.00143 2.84496 R8 2.52452 0.00016 -0.00015 0.00009 -0.00006 2.52446 R9 2.82604 -0.00117 0.00001 -0.00113 -0.00112 2.82491 R10 2.08760 -0.00028 0.00003 -0.00014 -0.00011 2.08750 R11 3.56104 -0.00040 -0.00313 -0.00163 -0.00476 3.55628 R12 2.53873 -0.00022 -0.00075 -0.00020 -0.00097 2.53776 R13 2.04812 -0.00002 -0.00042 0.00007 -0.00036 2.04777 R14 2.03996 0.00015 0.00016 0.00026 0.00042 2.04038 R15 2.04295 -0.00010 -0.00045 0.00002 -0.00043 2.04252 R16 2.04095 -0.00021 0.00013 -0.00027 -0.00014 2.04081 R17 2.04409 -0.00021 0.00000 -0.00013 -0.00013 2.04396 R18 2.04389 0.00007 -0.00039 0.00030 -0.00009 2.04381 R19 2.75159 0.00033 -0.00003 0.00007 0.00005 2.75164 R20 3.19301 0.00180 0.00498 0.00301 0.00799 3.20100 A1 1.89501 -0.00010 -0.00024 -0.00036 -0.00060 1.89441 A2 2.00675 -0.00049 -0.00108 -0.00218 -0.00327 2.00348 A3 1.84705 0.00040 0.00130 0.00117 0.00246 1.84951 A4 2.00516 0.00028 0.00000 0.00026 0.00026 2.00542 A5 1.89936 -0.00002 0.00039 0.00064 0.00104 1.90040 A6 1.79902 -0.00001 -0.00015 0.00081 0.00067 1.79970 A7 1.95739 -0.00060 -0.00066 -0.00133 -0.00197 1.95542 A8 2.13758 -0.00034 -0.00280 0.00155 -0.00126 2.13631 A9 2.18818 0.00094 0.00351 -0.00024 0.00325 2.19143 A10 1.96517 0.00020 -0.00026 0.00053 0.00029 1.96546 A11 2.17259 0.00108 0.00431 -0.00026 0.00403 2.17662 A12 2.14532 -0.00128 -0.00396 -0.00031 -0.00429 2.14103 A13 1.94286 -0.00021 -0.00226 -0.00114 -0.00340 1.93946 A14 1.98924 -0.00024 0.00003 -0.00163 -0.00161 1.98763 A15 1.79817 0.00018 0.00182 0.00008 0.00191 1.80008 A16 1.97714 0.00015 -0.00122 0.00074 -0.00050 1.97665 A17 1.81425 0.00032 0.00416 0.00175 0.00591 1.82016 A18 1.92516 -0.00014 -0.00186 0.00051 -0.00134 1.92382 A19 2.02845 0.00001 -0.00129 -0.00020 -0.00149 2.02697 A20 2.06934 -0.00008 -0.00042 0.00010 -0.00032 2.06902 A21 2.18477 0.00007 0.00177 0.00006 0.00184 2.18660 A22 2.00856 0.00032 0.00042 0.00028 0.00071 2.00927 A23 2.07951 -0.00020 -0.00071 -0.00016 -0.00087 2.07864 A24 2.19477 -0.00012 0.00038 -0.00019 0.00020 2.19496 A25 2.15096 0.00043 0.00206 0.00031 0.00236 2.15332 A26 2.16009 -0.00025 -0.00074 -0.00023 -0.00098 2.15911 A27 1.97209 -0.00018 -0.00135 0.00001 -0.00135 1.97074 A28 2.15495 -0.00016 -0.00056 0.00001 -0.00055 2.15440 A29 2.15455 0.00031 0.00166 0.00019 0.00184 2.15640 A30 1.97368 -0.00016 -0.00110 -0.00019 -0.00129 1.97239 A31 1.85928 -0.00004 0.00073 0.00043 0.00116 1.86044 A32 1.69011 -0.00056 -0.00135 -0.00026 -0.00160 1.68852 A33 1.94972 0.00018 -0.00029 -0.00089 -0.00118 1.94854 A34 2.04524 0.00016 -0.00066 -0.00045 -0.00110 2.04414 D1 0.93947 0.00003 -0.00156 -0.00039 -0.00195 0.93752 D2 -2.19265 0.00002 -0.00684 0.00149 -0.00533 -2.19798 D3 -3.07015 -0.00008 -0.00266 -0.00218 -0.00484 -3.07500 D4 0.08091 -0.00009 -0.00793 -0.00029 -0.00822 0.07269 D5 -1.09709 -0.00010 -0.00257 -0.00157 -0.00415 -1.10124 D6 2.05397 -0.00010 -0.00785 0.00032 -0.00752 2.04645 D7 -0.90856 -0.00033 -0.00069 -0.00138 -0.00206 -0.91062 D8 2.25983 -0.00031 -0.00468 0.00123 -0.00345 2.25638 D9 3.10019 0.00021 0.00104 0.00174 0.00278 3.10296 D10 -0.01461 0.00023 -0.00295 0.00435 0.00139 -0.01322 D11 1.09411 0.00007 0.00093 0.00015 0.00108 1.09519 D12 -2.02069 0.00009 -0.00307 0.00276 -0.00031 -2.02099 D13 1.11060 0.00023 -0.00247 -0.00123 -0.00371 1.10690 D14 -0.92302 0.00016 -0.00306 -0.00174 -0.00481 -0.92783 D15 -3.05908 -0.00016 -0.00320 -0.00280 -0.00600 -3.06508 D16 -0.10283 -0.00008 0.00445 0.00175 0.00619 -0.09664 D17 3.02364 0.00001 0.00965 -0.00078 0.00889 3.03252 D18 3.02896 -0.00008 0.00985 -0.00019 0.00966 3.03862 D19 -0.12775 0.00001 0.01506 -0.00272 0.01236 -0.11539 D20 -0.00280 -0.00013 -0.00168 -0.00143 -0.00311 -0.00591 D21 -3.14024 -0.00026 -0.00291 -0.00352 -0.00642 3.13653 D22 -3.13363 -0.00013 -0.00762 0.00071 -0.00692 -3.14055 D23 0.01211 -0.00026 -0.00885 -0.00137 -0.01023 0.00188 D24 -0.78886 -0.00008 -0.00595 -0.00230 -0.00825 -0.79710 D25 -3.05141 0.00011 -0.00221 -0.00088 -0.00311 -3.05452 D26 1.14580 0.00029 -0.00116 -0.00071 -0.00187 1.14393 D27 2.36758 -0.00019 -0.01116 0.00019 -0.01096 2.35662 D28 0.10503 0.00000 -0.00743 0.00161 -0.00582 0.09921 D29 -1.98094 0.00018 -0.00638 0.00177 -0.00459 -1.98553 D30 0.00405 -0.00011 -0.00045 -0.00341 -0.00387 0.00018 D31 3.13458 0.00000 -0.00480 0.00725 0.00245 3.13703 D32 3.12901 0.00000 0.00532 -0.00619 -0.00087 3.12815 D33 -0.02364 0.00011 0.00098 0.00448 0.00545 -0.01819 D34 0.87977 0.00024 0.00413 0.00127 0.00540 0.88517 D35 -2.29785 0.00015 0.00638 0.00000 0.00637 -2.29148 D36 -3.13452 -0.00015 0.00109 -0.00137 -0.00027 -3.13479 D37 -0.02895 -0.00024 0.00334 -0.00264 0.00070 -0.02825 D38 -1.04461 -0.00004 0.00085 0.00076 0.00161 -1.04300 D39 2.06096 -0.00013 0.00309 -0.00051 0.00258 2.06354 D40 -3.02665 -0.00010 -0.00183 -0.00064 -0.00247 -3.02912 D41 -1.01777 -0.00013 -0.00246 -0.00158 -0.00404 -1.02182 D42 -0.99809 -0.00014 -0.00201 -0.00119 -0.00319 -1.00128 D43 1.01079 -0.00016 -0.00265 -0.00214 -0.00477 1.00603 D44 1.12677 0.00015 -0.00197 0.00097 -0.00100 1.12577 D45 3.13565 0.00012 -0.00261 0.00003 -0.00258 3.13308 D46 0.00079 -0.00015 -0.00134 0.00019 -0.00116 -0.00037 D47 3.11355 -0.00017 0.00294 -0.00261 0.00032 3.11387 D48 -3.10209 -0.00005 -0.00371 0.00156 -0.00215 -3.10424 D49 0.01067 -0.00007 0.00057 -0.00124 -0.00067 0.00999 D50 -0.07192 0.00016 0.00416 0.00269 0.00685 -0.06507 D51 1.86302 -0.00010 0.00425 0.00280 0.00706 1.87008 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.022413 0.001800 NO RMS Displacement 0.006867 0.001200 NO Predicted change in Energy=-2.438848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447189 2.305864 0.150679 2 6 0 0.543112 1.614063 -0.869531 3 6 0 0.585939 0.134607 -0.739577 4 6 0 1.603209 -0.328692 0.268890 5 6 0 2.902698 0.388697 0.091839 6 6 0 2.835228 1.728532 0.030694 7 1 0 1.399617 3.412905 0.138368 8 1 0 1.714537 -1.426539 0.319887 9 1 0 3.815446 -0.194315 0.056590 10 1 0 3.675767 2.398735 -0.069896 11 6 0 -0.192167 -0.711641 -1.420024 12 1 0 -0.934233 -0.391060 -2.137531 13 6 0 -0.178719 2.293545 -1.761141 14 1 0 -0.183336 3.373211 -1.825874 15 1 0 -0.820528 1.823359 -2.493755 16 1 0 -0.144467 -1.785483 -1.315706 17 16 0 0.925340 0.332785 1.895082 18 8 0 1.934887 0.059726 2.908244 19 8 0 0.909621 1.968059 1.453589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528650 0.000000 3 C 2.499733 1.485770 0.000000 4 C 2.641818 2.488796 1.505487 0.000000 5 C 2.407799 2.827260 2.474507 1.494879 0.000000 6 C 1.508099 2.465219 2.862379 2.409725 1.342925 7 H 1.108131 2.232777 3.489999 3.749404 3.377462 8 H 3.745789 3.468748 2.198494 1.104655 2.181470 9 H 3.445053 3.851766 3.342422 2.226459 1.083631 10 H 2.241392 3.326958 3.888674 3.442256 2.159640 11 C 3.776233 2.500516 1.335887 2.494486 3.615890 12 H 4.263857 2.794798 2.131085 3.497623 4.505569 13 C 2.509737 1.333305 2.507849 3.764627 4.069042 14 H 2.775717 2.130005 3.501483 4.613444 4.701973 15 H 3.516871 2.131062 2.811969 4.258877 4.754573 16 H 4.628474 3.496963 2.133580 2.772644 3.999181 17 S 2.684830 3.070970 2.663812 1.881902 2.676706 18 O 3.589867 4.315621 3.889969 2.688320 2.996167 19 O 1.449368 2.378346 2.876855 2.675750 2.884631 6 7 8 9 10 6 C 0.000000 7 H 2.215781 0.000000 8 H 3.360662 4.853075 0.000000 9 H 2.158434 4.342230 2.449799 0.000000 10 H 1.079721 2.500555 4.316372 2.599888 0.000000 11 C 4.150199 4.687669 2.678412 4.302206 5.143753 12 H 4.837634 5.009663 3.758604 5.235678 5.771496 13 C 3.551589 2.711502 4.664131 5.044496 4.210514 14 H 3.906859 2.523006 5.589617 5.679892 4.350372 15 H 4.443691 3.792594 4.990488 5.662820 5.140313 16 H 4.799966 5.614424 2.501979 4.482847 5.801198 17 S 3.011930 3.577447 2.489837 3.465631 3.961582 18 O 3.446131 4.382070 2.992846 3.425342 4.167846 19 O 2.406234 2.014320 3.668305 3.882175 3.187170 11 12 13 14 15 11 C 0.000000 12 H 1.080856 0.000000 13 C 3.024514 2.814174 0.000000 14 H 4.104974 3.851067 1.081615 0.000000 15 H 2.823820 2.245768 1.081535 1.803919 0.000000 16 H 1.079951 1.800983 4.103419 5.184005 3.855982 17 S 3.650969 4.499326 4.293191 4.931417 4.952955 18 O 4.883981 5.821933 5.591102 6.154504 6.315402 19 O 4.080733 4.675616 3.409533 3.731473 4.312295 16 17 18 19 16 H 0.000000 17 S 3.992581 0.000000 18 O 5.056704 1.456105 0.000000 19 O 4.782172 1.693896 2.609391 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 -0.400106 -1.459094 -0.042283 2 6 0 -1.523159 -0.431856 -0.184783 3 6 0 -1.072805 0.939150 0.168821 4 6 0 0.333137 0.965958 0.706500 5 6 0 0.543768 -0.114429 1.717965 6 6 0 0.174727 -1.351456 1.347804 7 1 0 -0.667728 -2.486957 -0.358242 8 1 0 0.658843 1.961454 1.057451 9 1 0 1.004264 0.144592 2.664066 10 1 0 0.279127 -2.245892 1.943524 11 6 0 -1.809635 2.043637 0.021232 12 1 0 -2.815350 2.038987 -0.374707 13 6 0 -2.752743 -0.767255 -0.576362 14 1 0 -3.043897 -1.778821 -0.825066 15 1 0 -3.561939 -0.057065 -0.679083 16 1 0 -1.467180 3.032594 0.287657 17 16 0 1.366470 0.426766 -0.771015 18 8 0 2.732667 0.276236 -0.290297 19 8 0 0.616238 -1.074370 -1.001292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639143 0.9796432 0.8646316 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 351.2232748826 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002502 0.000592 0.000906 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340720106414E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9990 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 0.000323168 -0.000230399 0.001657933 2 6 -0.000315411 0.000291176 -0.000802420 3 6 -0.000397798 0.000288080 -0.000049577 4 6 0.001021708 0.000154040 0.000536039 5 6 -0.000566188 -0.000487118 -0.000098475 6 6 -0.000443257 0.000246959 -0.000285141 7 1 -0.000178670 -0.000176302 -0.000351507 8 1 -0.000238692 0.000021008 -0.000286574 9 1 0.000082925 0.000008100 0.000084219 10 1 0.000101959 0.000066236 0.000144579 11 6 -0.000098017 -0.000203140 0.000233054 12 1 0.000067824 -0.000108939 -0.000063190 13 6 0.000246869 -0.000047831 0.000252385 14 1 -0.000035981 -0.000126094 0.000084248 15 1 0.000025936 0.000025026 -0.000078024 16 1 0.000061610 0.000104152 -0.000059369 17 16 -0.000134541 -0.000687132 0.000009018 18 8 0.000172832 -0.000065704 0.000127822 19 8 0.000303725 0.000927884 -0.001055018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657933 RMS 0.000408780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890694 RMS 0.000174891 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -4.22D-05 DEPred=-2.44D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 4.6345D+00 1.2300D-01 Trust test= 1.73D+00 RLast= 4.10D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00522 0.01129 0.01583 0.01964 0.02287 Eigenvalues --- 0.02371 0.02693 0.02848 0.02854 0.02939 Eigenvalues --- 0.03033 0.05404 0.05671 0.05856 0.07154 Eigenvalues --- 0.07747 0.08012 0.11282 0.11944 0.12481 Eigenvalues --- 0.14039 0.14998 0.15222 0.15996 0.16000 Eigenvalues --- 0.16030 0.16223 0.16545 0.19097 0.20339 Eigenvalues --- 0.25052 0.26921 0.28937 0.33593 0.34658 Eigenvalues --- 0.34960 0.35026 0.35912 0.36012 0.36060 Eigenvalues --- 0.36249 0.37657 0.39353 0.39879 0.45975 Eigenvalues --- 0.48328 0.52658 0.57616 0.63748 0.71320 Eigenvalues --- 1.17663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.83249471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29625 0.02288 -0.66991 0.35077 Iteration 1 RMS(Cart)= 0.00234222 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88873 0.00035 0.00095 0.00103 0.00198 2.89071 R2 2.84989 -0.00031 -0.00080 0.00007 -0.00073 2.84916 R3 2.09406 -0.00016 -0.00171 0.00083 -0.00088 2.09318 R4 2.73891 -0.00089 -0.00168 -0.00155 -0.00323 2.73568 R5 2.80770 0.00010 -0.00040 -0.00042 -0.00081 2.80689 R6 2.51958 -0.00038 -0.00047 0.00000 -0.00047 2.51911 R7 2.84496 0.00029 0.00100 0.00077 0.00177 2.84673 R8 2.52446 0.00006 -0.00005 0.00013 0.00009 2.52455 R9 2.82491 -0.00056 -0.00103 -0.00011 -0.00114 2.82377 R10 2.08750 -0.00006 -0.00034 0.00028 -0.00006 2.08743 R11 3.55628 -0.00016 -0.00104 -0.00150 -0.00254 3.55374 R12 2.53776 0.00024 -0.00018 0.00048 0.00029 2.53805 R13 2.04777 0.00006 -0.00009 0.00014 0.00005 2.04782 R14 2.04038 0.00011 0.00032 0.00007 0.00039 2.04077 R15 2.04252 -0.00004 -0.00024 0.00006 -0.00018 2.04234 R16 2.04081 -0.00011 -0.00026 0.00001 -0.00025 2.04056 R17 2.04396 -0.00013 -0.00032 0.00000 -0.00032 2.04364 R18 2.04381 0.00003 -0.00005 0.00010 0.00004 2.04385 R19 2.75164 0.00022 0.00015 0.00001 0.00016 2.75180 R20 3.20100 0.00070 0.00094 0.00267 0.00361 3.20461 A1 1.89441 -0.00005 -0.00083 -0.00040 -0.00123 1.89317 A2 2.00348 -0.00026 -0.00281 -0.00117 -0.00399 1.99949 A3 1.84951 0.00015 0.00104 0.00125 0.00228 1.85179 A4 2.00542 0.00013 0.00116 -0.00014 0.00101 2.00644 A5 1.90040 0.00003 0.00056 0.00000 0.00058 1.90098 A6 1.79970 0.00003 0.00118 0.00072 0.00192 1.80161 A7 1.95542 -0.00017 -0.00134 0.00033 -0.00097 1.95445 A8 2.13631 -0.00006 -0.00062 -0.00004 -0.00068 2.13564 A9 2.19143 0.00023 0.00197 -0.00029 0.00166 2.19309 A10 1.96546 0.00006 0.00045 -0.00034 0.00014 1.96560 A11 2.17662 0.00037 0.00208 0.00035 0.00241 2.17903 A12 2.14103 -0.00043 -0.00249 0.00000 -0.00252 2.13852 A13 1.93946 0.00000 -0.00138 0.00060 -0.00077 1.93869 A14 1.98763 -0.00017 -0.00174 -0.00104 -0.00278 1.98485 A15 1.80008 0.00000 0.00064 -0.00085 -0.00019 1.79989 A16 1.97665 0.00010 0.00082 0.00041 0.00121 1.97786 A17 1.82016 0.00003 0.00204 -0.00004 0.00199 1.82215 A18 1.92382 0.00006 -0.00002 0.00091 0.00088 1.92470 A19 2.02697 0.00001 -0.00070 0.00027 -0.00042 2.02654 A20 2.06902 0.00004 0.00005 0.00030 0.00035 2.06938 A21 2.18660 -0.00005 0.00061 -0.00058 0.00003 2.18663 A22 2.00927 0.00006 0.00035 -0.00026 0.00010 2.00938 A23 2.07864 -0.00003 -0.00032 0.00032 0.00000 2.07864 A24 2.19496 -0.00004 -0.00005 -0.00010 -0.00015 2.19482 A25 2.15332 0.00014 0.00101 -0.00018 0.00082 2.15415 A26 2.15911 -0.00009 -0.00053 0.00013 -0.00040 2.15871 A27 1.97074 -0.00006 -0.00048 0.00004 -0.00045 1.97030 A28 2.15440 -0.00008 -0.00031 0.00002 -0.00029 2.15411 A29 2.15640 0.00008 0.00062 -0.00015 0.00047 2.15687 A30 1.97239 -0.00001 -0.00031 0.00013 -0.00018 1.97220 A31 1.86044 -0.00003 -0.00014 0.00075 0.00060 1.86103 A32 1.68852 -0.00015 -0.00111 0.00074 -0.00034 1.68817 A33 1.94854 0.00008 0.00103 -0.00164 -0.00061 1.94793 A34 2.04414 0.00005 0.00062 -0.00132 -0.00068 2.04346 D1 0.93752 0.00006 0.00137 0.00123 0.00260 0.94012 D2 -2.19798 0.00004 -0.00028 0.00197 0.00170 -2.19628 D3 -3.07500 -0.00003 -0.00008 -0.00029 -0.00037 -3.07537 D4 0.07269 -0.00004 -0.00173 0.00045 -0.00128 0.07141 D5 -1.10124 -0.00002 0.00058 0.00077 0.00134 -1.09990 D6 2.04645 -0.00004 -0.00107 0.00151 0.00044 2.04688 D7 -0.91062 -0.00012 -0.00114 -0.00026 -0.00140 -0.91202 D8 2.25638 -0.00008 -0.00131 0.00146 0.00015 2.25653 D9 3.10296 0.00018 0.00252 0.00183 0.00435 3.10731 D10 -0.01322 0.00021 0.00235 0.00355 0.00590 -0.00733 D11 1.09519 0.00005 -0.00006 0.00101 0.00095 1.09614 D12 -2.02099 0.00009 -0.00023 0.00273 0.00250 -2.01850 D13 1.10690 0.00008 0.00018 -0.00188 -0.00170 1.10519 D14 -0.92783 0.00005 0.00033 -0.00207 -0.00175 -0.92958 D15 -3.06508 -0.00013 -0.00198 -0.00231 -0.00429 -3.06937 D16 -0.09664 -0.00010 -0.00031 -0.00172 -0.00204 -0.09868 D17 3.03252 -0.00004 0.00214 -0.00119 0.00096 3.03348 D18 3.03862 -0.00009 0.00139 -0.00249 -0.00111 3.03752 D19 -0.11539 -0.00002 0.00384 -0.00196 0.00189 -0.11351 D20 -0.00591 -0.00006 -0.00239 -0.00103 -0.00342 -0.00933 D21 3.13653 -0.00005 -0.00379 0.00134 -0.00245 3.13408 D22 -3.14055 -0.00008 -0.00424 -0.00019 -0.00444 3.13819 D23 0.00188 -0.00007 -0.00564 0.00218 -0.00347 -0.00159 D24 -0.79710 0.00003 -0.00151 0.00153 0.00001 -0.79709 D25 -3.05452 0.00005 0.00010 0.00132 0.00140 -3.05312 D26 1.14393 0.00006 0.00060 0.00129 0.00189 1.14582 D27 2.35662 -0.00003 -0.00396 0.00101 -0.00294 2.35369 D28 0.09921 -0.00002 -0.00235 0.00080 -0.00155 0.09766 D29 -1.98553 0.00000 -0.00185 0.00078 -0.00106 -1.98659 D30 0.00018 0.00005 -0.00091 0.00209 0.00118 0.00137 D31 3.13703 -0.00010 -0.00097 -0.00216 -0.00313 3.13390 D32 3.12815 0.00012 0.00182 0.00266 0.00448 3.13263 D33 -0.01819 -0.00003 0.00175 -0.00159 0.00017 -0.01802 D34 0.88517 0.00002 0.00227 -0.00067 0.00160 0.88677 D35 -2.29148 0.00000 0.00165 -0.00121 0.00045 -2.29103 D36 -3.13479 -0.00013 -0.00065 -0.00123 -0.00189 -3.13668 D37 -0.02825 -0.00015 -0.00127 -0.00177 -0.00304 -0.03129 D38 -1.04300 0.00001 0.00106 0.00008 0.00113 -1.04187 D39 2.06354 -0.00001 0.00044 -0.00046 -0.00002 2.06352 D40 -3.02912 -0.00005 -0.00072 -0.00023 -0.00095 -3.03007 D41 -1.02182 -0.00002 -0.00007 -0.00151 -0.00158 -1.02339 D42 -1.00128 -0.00004 -0.00119 0.00008 -0.00111 -1.00239 D43 1.00603 -0.00001 -0.00054 -0.00120 -0.00173 1.00429 D44 1.12577 0.00013 0.00097 0.00102 0.00199 1.12776 D45 3.13308 0.00015 0.00162 -0.00025 0.00137 3.13444 D46 -0.00037 0.00000 -0.00124 0.00044 -0.00081 -0.00118 D47 3.11387 -0.00004 -0.00105 -0.00141 -0.00248 3.11139 D48 -3.10424 0.00002 -0.00058 0.00100 0.00042 -3.10382 D49 0.00999 -0.00002 -0.00039 -0.00085 -0.00124 0.00875 D50 -0.06507 0.00002 0.00040 0.00188 0.00229 -0.06278 D51 1.87008 -0.00006 0.00000 0.00261 0.00262 1.87270 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.009902 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-9.269052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446972 2.305859 0.151989 2 6 0 0.542480 1.614585 -0.869779 3 6 0 0.584170 0.135646 -0.738468 4 6 0 1.602620 -0.328021 0.270042 5 6 0 2.901631 0.388301 0.090300 6 6 0 2.834307 1.728322 0.029755 7 1 0 1.398191 3.412331 0.135918 8 1 0 1.711830 -1.426152 0.318710 9 1 0 3.814253 -0.194888 0.053836 10 1 0 3.675195 2.398486 -0.070412 11 6 0 -0.191687 -0.713264 -1.418257 12 1 0 -0.932186 -0.396300 -2.138841 13 6 0 -0.177819 2.295543 -1.761127 14 1 0 -0.183320 3.375222 -1.822676 15 1 0 -0.818106 1.827104 -2.496221 16 1 0 -0.140701 -1.786719 -1.312898 17 16 0 0.925388 0.332254 1.895432 18 8 0 1.934254 0.058412 2.909179 19 8 0 0.911670 1.969635 1.454342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529697 0.000000 3 C 2.499433 1.485342 0.000000 4 C 2.641114 2.489338 1.506426 0.000000 5 C 2.407668 2.826856 2.474129 1.494274 0.000000 6 C 1.507710 2.464664 2.861800 2.409012 1.343076 7 H 1.107663 2.230595 3.487670 3.748334 3.377450 8 H 3.745110 3.467847 2.197374 1.104621 2.181751 9 H 3.444907 3.851202 3.342220 2.226161 1.083660 10 H 2.241209 3.326769 3.888596 3.441702 2.159878 11 C 3.777033 2.501742 1.335933 2.493653 3.613559 12 H 4.267313 2.798003 2.131513 3.497516 4.503645 13 C 2.509993 1.333055 2.508309 3.765461 4.067968 14 H 2.775012 2.129470 3.501343 4.613356 4.700861 15 H 3.517499 2.131120 2.813735 4.261066 4.753597 16 H 4.627720 3.497422 2.133283 2.769958 3.994428 17 S 2.684540 3.072032 2.663177 1.880558 2.677158 18 O 3.590342 4.317318 3.890247 2.687816 2.998454 19 O 1.447659 2.379895 2.877358 2.675668 2.884644 6 7 8 9 10 6 C 0.000000 7 H 2.215759 0.000000 8 H 3.360678 4.852081 0.000000 9 H 2.158613 4.342363 2.450786 0.000000 10 H 1.079928 2.501040 4.316720 2.600069 0.000000 11 C 4.149063 4.686545 2.673694 4.299225 5.143195 12 H 4.837696 5.011073 3.753794 5.232312 5.772104 13 C 3.549915 2.707360 4.663422 5.043111 4.208898 14 H 3.905106 2.517666 5.588409 5.678694 4.348859 15 H 4.441895 3.788545 4.990800 5.661271 5.138169 16 H 4.796759 5.612252 2.494799 4.477002 5.798342 17 S 3.012263 3.578590 2.489284 3.466250 3.961728 18 O 3.448156 4.384873 2.993982 3.428052 4.169507 19 O 2.405039 2.014029 3.668962 3.882211 3.185256 11 12 13 14 15 11 C 0.000000 12 H 1.080762 0.000000 13 C 3.028312 2.820950 0.000000 14 H 4.108448 3.858127 1.081446 0.000000 15 H 2.829819 2.254830 1.081558 1.803688 0.000000 16 H 1.079818 1.800527 4.106964 5.187228 3.862493 17 S 3.649864 4.500748 4.294414 4.930843 4.955902 18 O 4.882808 5.822864 5.592617 6.154332 6.318394 19 O 4.082545 4.680643 3.410637 3.730083 4.315019 16 17 18 19 16 H 0.000000 17 S 3.989984 0.000000 18 O 5.053303 1.456187 0.000000 19 O 4.782813 1.695808 2.610556 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 -0.400778 -1.458702 -0.041985 2 6 0 -1.524375 -0.430632 -0.185426 3 6 0 -1.072103 0.939911 0.165722 4 6 0 0.334238 0.965589 0.705039 5 6 0 0.540982 -0.112948 1.718384 6 6 0 0.171361 -1.350115 1.348718 7 1 0 -0.673046 -2.485262 -0.356569 8 1 0 0.657972 1.962127 1.054748 9 1 0 1.000269 0.146542 2.664977 10 1 0 0.275119 -2.244366 1.945202 11 6 0 -1.805668 2.046793 0.019396 12 1 0 -2.812557 2.046081 -0.373312 13 6 0 -2.753617 -0.766928 -0.576455 14 1 0 -3.043240 -1.778353 -0.826782 15 1 0 -3.564008 -0.057901 -0.678011 16 1 0 -1.460133 3.034066 0.287547 17 16 0 1.367412 0.425324 -0.770482 18 8 0 2.733674 0.274613 -0.289756 19 8 0 0.616425 -1.077853 -0.999048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6634194 0.9797685 0.8643459 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 351.2146100224 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000451 0.000272 0.000475 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340838933329E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9990 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 0.000026151 -0.000248933 0.000678991 2 6 -0.000179640 0.000184330 -0.000151007 3 6 -0.000094353 -0.000062252 -0.000126847 4 6 0.000367517 0.000018105 0.000047197 5 6 -0.000256059 -0.000158580 0.000054536 6 6 0.000030854 0.000091357 -0.000206135 7 1 -0.000041373 0.000137767 -0.000125573 8 1 -0.000073274 -0.000038392 -0.000142545 9 1 0.000072268 0.000022498 0.000050990 10 1 0.000033602 -0.000006584 0.000071760 11 6 0.000053723 0.000046956 0.000003926 12 1 -0.000025101 -0.000018739 0.000028072 13 6 0.000035216 -0.000106373 0.000092058 14 1 0.000032110 -0.000017592 -0.000012230 15 1 0.000009934 -0.000001666 -0.000025339 16 1 -0.000029505 0.000015647 0.000025363 17 16 -0.000087217 -0.000238467 0.000118103 18 8 0.000102097 -0.000001358 0.000061717 19 8 0.000023051 0.000382276 -0.000443037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678991 RMS 0.000160617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342601 RMS 0.000064506 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.19D-05 DEPred=-9.27D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 4.6345D+00 5.7113D-02 Trust test= 1.28D+00 RLast= 1.90D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00532 0.01158 0.01592 0.01938 0.02175 Eigenvalues --- 0.02386 0.02595 0.02847 0.02859 0.02933 Eigenvalues --- 0.03276 0.04737 0.05678 0.05861 0.06922 Eigenvalues --- 0.07717 0.07985 0.11356 0.11980 0.12296 Eigenvalues --- 0.13971 0.14865 0.15224 0.15987 0.15998 Eigenvalues --- 0.16022 0.16213 0.16431 0.19140 0.20593 Eigenvalues --- 0.24937 0.26194 0.28311 0.33431 0.34688 Eigenvalues --- 0.34961 0.35112 0.35707 0.35909 0.36039 Eigenvalues --- 0.36065 0.36843 0.38500 0.39894 0.45153 Eigenvalues --- 0.48170 0.53546 0.56945 0.63810 0.69743 Eigenvalues --- 1.17454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.03604742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31386 -0.14476 -0.55633 0.53250 -0.14528 Iteration 1 RMS(Cart)= 0.00325753 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89071 0.00014 0.00094 -0.00036 0.00059 2.89129 R2 2.84916 0.00003 -0.00037 0.00026 -0.00010 2.84905 R3 2.09318 0.00014 -0.00009 0.00041 0.00032 2.09350 R4 2.73568 -0.00034 -0.00148 -0.00014 -0.00162 2.73406 R5 2.80689 0.00005 -0.00008 0.00008 -0.00001 2.80688 R6 2.51911 -0.00014 0.00005 -0.00039 -0.00035 2.51876 R7 2.84673 0.00011 0.00053 0.00008 0.00061 2.84734 R8 2.52455 -0.00006 0.00007 -0.00017 -0.00009 2.52445 R9 2.82377 -0.00015 -0.00068 0.00000 -0.00068 2.82309 R10 2.08743 0.00002 -0.00011 0.00012 0.00002 2.08745 R11 3.55374 0.00007 -0.00024 0.00029 0.00004 3.55378 R12 2.53805 0.00009 0.00026 -0.00007 0.00019 2.53823 R13 2.04782 0.00005 0.00013 0.00006 0.00020 2.04802 R14 2.04077 0.00002 0.00016 -0.00005 0.00011 2.04088 R15 2.04234 -0.00001 0.00004 -0.00004 0.00000 2.04234 R16 2.04056 -0.00001 -0.00020 0.00009 -0.00010 2.04046 R17 2.04364 -0.00002 -0.00017 0.00005 -0.00012 2.04351 R18 2.04385 0.00001 0.00015 -0.00007 0.00009 2.04393 R19 2.75180 0.00011 0.00009 0.00009 0.00018 2.75198 R20 3.20461 0.00029 0.00018 0.00052 0.00069 3.20531 A1 1.89317 -0.00002 -0.00051 -0.00021 -0.00072 1.89245 A2 1.99949 -0.00007 -0.00169 -0.00017 -0.00186 1.99763 A3 1.85179 0.00002 0.00065 0.00010 0.00075 1.85254 A4 2.00644 0.00003 0.00056 -0.00018 0.00037 2.00681 A5 1.90098 0.00004 0.00024 0.00028 0.00053 1.90151 A6 1.80161 0.00001 0.00095 0.00027 0.00122 1.80283 A7 1.95445 -0.00001 -0.00050 0.00001 -0.00050 1.95394 A8 2.13564 0.00007 0.00068 -0.00010 0.00059 2.13623 A9 2.19309 -0.00005 -0.00020 0.00009 -0.00010 2.19299 A10 1.96560 0.00000 0.00026 -0.00013 0.00013 1.96573 A11 2.17903 0.00001 -0.00018 0.00021 0.00003 2.17906 A12 2.13852 -0.00001 -0.00010 -0.00008 -0.00018 2.13834 A13 1.93869 0.00003 0.00005 0.00043 0.00048 1.93916 A14 1.98485 -0.00006 -0.00138 -0.00015 -0.00153 1.98332 A15 1.79989 -0.00003 -0.00047 -0.00030 -0.00077 1.79912 A16 1.97786 0.00003 0.00097 -0.00008 0.00089 1.97875 A17 1.82215 -0.00003 -0.00004 -0.00013 -0.00017 1.82198 A18 1.92470 0.00005 0.00088 0.00022 0.00109 1.92580 A19 2.02654 0.00004 0.00010 0.00009 0.00019 2.02673 A20 2.06938 0.00003 0.00026 0.00011 0.00037 2.06974 A21 2.18663 -0.00008 -0.00040 -0.00020 -0.00060 2.18603 A22 2.00938 -0.00002 0.00000 -0.00014 -0.00014 2.00924 A23 2.07864 0.00003 0.00014 0.00015 0.00028 2.07892 A24 2.19482 -0.00001 -0.00019 -0.00001 -0.00020 2.19462 A25 2.15415 0.00002 -0.00014 0.00020 0.00006 2.15421 A26 2.15871 -0.00001 -0.00003 0.00002 -0.00001 2.15870 A27 1.97030 -0.00001 0.00018 -0.00022 -0.00004 1.97025 A28 2.15411 -0.00002 0.00002 -0.00009 -0.00007 2.15404 A29 2.15687 0.00001 -0.00021 0.00017 -0.00004 2.15683 A30 1.97220 0.00000 0.00019 -0.00008 0.00011 1.97231 A31 1.86103 0.00000 -0.00001 0.00016 0.00016 1.86119 A32 1.68817 -0.00005 0.00007 -0.00025 -0.00019 1.68799 A33 1.94793 0.00001 -0.00002 -0.00017 -0.00020 1.94773 A34 2.04346 0.00002 0.00004 0.00003 0.00008 2.04354 D1 0.94012 0.00000 0.00148 0.00129 0.00276 0.94288 D2 -2.19628 0.00002 0.00269 0.00204 0.00471 -2.19157 D3 -3.07537 -0.00003 0.00040 0.00072 0.00113 -3.07424 D4 0.07141 -0.00001 0.00161 0.00147 0.00308 0.07449 D5 -1.09990 -0.00004 0.00110 0.00101 0.00212 -1.09778 D6 2.04688 -0.00003 0.00231 0.00177 0.00407 2.05095 D7 -0.91202 -0.00002 -0.00060 -0.00024 -0.00083 -0.91285 D8 2.25653 0.00001 0.00134 -0.00024 0.00111 2.25763 D9 3.10731 0.00006 0.00171 0.00034 0.00205 3.10936 D10 -0.00733 0.00009 0.00365 0.00034 0.00399 -0.00334 D11 1.09614 0.00001 0.00003 -0.00009 -0.00006 1.09609 D12 -2.01850 0.00004 0.00197 -0.00009 0.00188 -2.01661 D13 1.10519 0.00004 0.00009 0.00069 0.00077 1.10596 D14 -0.92958 0.00004 0.00021 0.00074 0.00096 -0.92863 D15 -3.06937 -0.00002 -0.00108 0.00066 -0.00042 -3.06979 D16 -0.09868 -0.00004 -0.00181 -0.00182 -0.00363 -0.10230 D17 3.03348 -0.00004 -0.00227 -0.00254 -0.00482 3.02866 D18 3.03752 -0.00005 -0.00304 -0.00261 -0.00565 3.03187 D19 -0.11351 -0.00006 -0.00350 -0.00333 -0.00684 -0.12035 D20 -0.00933 0.00002 -0.00117 0.00045 -0.00072 -0.01005 D21 3.13408 -0.00003 -0.00099 -0.00121 -0.00221 3.13187 D22 3.13819 0.00004 0.00019 0.00131 0.00150 3.13970 D23 -0.00159 -0.00001 0.00037 -0.00035 0.00002 -0.00157 D24 -0.79709 0.00004 0.00123 0.00145 0.00268 -0.79441 D25 -3.05312 0.00002 0.00101 0.00131 0.00233 -3.05079 D26 1.14582 0.00000 0.00096 0.00132 0.00228 1.14810 D27 2.35369 0.00004 0.00170 0.00215 0.00384 2.35752 D28 0.09766 0.00002 0.00148 0.00201 0.00349 0.10115 D29 -1.98659 0.00001 0.00143 0.00202 0.00344 -1.98315 D30 0.00137 -0.00003 -0.00005 0.00006 0.00001 0.00137 D31 3.13390 0.00003 0.00111 0.00042 0.00153 3.13543 D32 3.13263 -0.00003 -0.00056 -0.00073 -0.00129 3.13134 D33 -0.01802 0.00003 0.00060 -0.00037 0.00023 -0.01780 D34 0.88677 -0.00003 -0.00017 -0.00045 -0.00061 0.88616 D35 -2.29103 -0.00003 -0.00145 -0.00040 -0.00185 -2.29287 D36 -3.13668 -0.00006 -0.00119 -0.00035 -0.00155 -3.13823 D37 -0.03129 -0.00006 -0.00248 -0.00030 -0.00278 -0.03408 D38 -1.04187 0.00000 0.00038 -0.00022 0.00016 -1.04171 D39 2.06352 0.00001 -0.00091 -0.00017 -0.00107 2.06245 D40 -3.03007 0.00000 0.00004 0.00056 0.00060 -3.02947 D41 -1.02339 0.00000 0.00004 0.00032 0.00036 -1.02303 D42 -1.00239 0.00002 -0.00010 0.00086 0.00076 -1.00163 D43 1.00429 0.00001 -0.00010 0.00063 0.00052 1.00481 D44 1.12776 0.00006 0.00150 0.00081 0.00230 1.13006 D45 3.13444 0.00006 0.00149 0.00057 0.00206 3.13650 D46 -0.00118 0.00004 -0.00006 -0.00004 -0.00009 -0.00127 D47 3.11139 0.00001 -0.00214 -0.00003 -0.00217 3.10922 D48 -3.10382 0.00003 0.00131 -0.00010 0.00121 -3.10261 D49 0.00875 0.00000 -0.00077 -0.00009 -0.00087 0.00788 D50 -0.06278 -0.00003 -0.00013 -0.00091 -0.00104 -0.06382 D51 1.87270 -0.00004 -0.00011 -0.00089 -0.00100 1.87169 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011164 0.001800 NO RMS Displacement 0.003258 0.001200 NO Predicted change in Energy=-1.834318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445337 2.305542 0.153966 2 6 0 0.542237 1.614706 -0.869791 3 6 0 0.583676 0.135786 -0.738232 4 6 0 1.604011 -0.328287 0.268667 5 6 0 2.901829 0.389564 0.089386 6 6 0 2.833212 1.729695 0.030571 7 1 0 1.394731 3.412096 0.137332 8 1 0 1.713339 -1.426540 0.314420 9 1 0 3.815502 -0.192170 0.052923 10 1 0 3.673757 2.400742 -0.067177 11 6 0 -0.194572 -0.712958 -1.415395 12 1 0 -0.937141 -0.395950 -2.133826 13 6 0 -0.174760 2.295280 -1.763817 14 1 0 -0.179187 3.374843 -1.826344 15 1 0 -0.812198 1.826535 -2.501255 16 1 0 -0.144641 -1.786294 -1.308886 17 16 0 0.926792 0.329526 1.895084 18 8 0 1.936779 0.056686 2.908123 19 8 0 0.910437 1.967553 1.455076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530007 0.000000 3 C 2.499264 1.485338 0.000000 4 C 2.641097 2.489714 1.506750 0.000000 5 C 2.407595 2.826423 2.474508 1.493915 0.000000 6 C 1.507655 2.464232 2.862170 2.408924 1.343175 7 H 1.107835 2.229720 3.486922 3.748535 3.377771 8 H 3.745131 3.467422 2.196606 1.104629 2.182059 9 H 3.444772 3.851034 3.343379 2.226154 1.083763 10 H 2.241389 3.326929 3.889594 3.441546 2.159912 11 C 3.776709 2.501717 1.335883 2.493780 3.614916 12 H 4.267113 2.798049 2.131504 3.497714 4.505263 13 C 2.510520 1.332872 2.508080 3.765385 4.065896 14 H 2.775628 2.129209 3.501063 4.613247 4.698358 15 H 3.517970 2.130972 2.813423 4.260727 4.750821 16 H 4.627211 3.497342 2.133185 2.769881 3.996310 17 S 2.684217 3.073127 2.662634 1.880579 2.676737 18 O 3.589464 4.317963 3.890122 2.688060 2.997900 19 O 1.446803 2.380143 2.876238 2.675723 2.884579 6 7 8 9 10 6 C 0.000000 7 H 2.216099 0.000000 8 H 3.361027 4.852346 0.000000 9 H 2.158462 4.342578 2.451762 0.000000 10 H 1.079988 2.501723 4.317052 2.599559 0.000000 11 C 4.150282 4.685393 2.672374 4.302077 5.145559 12 H 4.839271 5.009690 3.752475 5.235553 5.775197 13 C 3.547902 2.706464 4.662181 5.040847 4.207231 14 H 3.902460 2.516869 5.587290 5.675629 4.346115 15 H 4.439430 3.787702 4.988874 5.658145 5.135976 16 H 4.798325 5.611101 2.493318 4.480902 5.801144 17 S 3.011862 3.579231 2.490165 3.465597 3.960583 18 O 3.447151 4.385188 2.996194 3.426907 4.167025 19 O 2.404756 2.014371 3.669552 3.881988 3.184469 11 12 13 14 15 11 C 0.000000 12 H 1.080762 0.000000 13 C 3.028413 2.821498 0.000000 14 H 4.108434 3.858487 1.081382 0.000000 15 H 2.830120 2.256114 1.081603 1.803737 0.000000 16 H 1.079763 1.800455 4.106959 5.187127 3.862629 17 S 3.647397 4.498075 4.297111 4.934185 4.959126 18 O 4.881374 5.821129 5.594365 6.156513 6.320649 19 O 4.079924 4.677596 3.412672 3.733023 4.317397 16 17 18 19 16 H 0.000000 17 S 3.986237 0.000000 18 O 5.050945 1.456283 0.000000 19 O 4.779544 1.696175 2.610773 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 -0.401018 -1.458143 -0.047416 2 6 0 -1.525141 -0.429563 -0.186307 3 6 0 -1.071493 0.939928 0.167144 4 6 0 0.334500 0.963258 0.708377 5 6 0 0.540379 -0.118625 1.717796 6 6 0 0.170596 -1.354555 1.343825 7 1 0 -0.675502 -2.483270 -0.365332 8 1 0 0.656668 1.959128 1.061441 9 1 0 1.000371 0.136831 2.665262 10 1 0 0.275693 -2.251039 1.936823 11 6 0 -1.802871 2.048105 0.020129 12 1 0 -2.808845 2.049471 -0.374917 13 6 0 -2.755792 -0.764537 -0.573396 14 1 0 -3.046757 -1.775365 -0.824296 15 1 0 -3.566524 -0.055082 -0.669590 16 1 0 -1.455850 3.034676 0.288719 17 16 0 1.368082 0.427419 -0.768499 18 8 0 2.734019 0.273358 -0.287621 19 8 0 0.615541 -1.074517 -1.002759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641512 0.9798952 0.8641299 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 351.2211325970 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001212 -0.000005 0.000314 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340867087738E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9990 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 -0.000047804 -0.000057551 0.000104149 2 6 0.000058185 -0.000029732 0.000010174 3 6 -0.000036260 -0.000030865 -0.000007959 4 6 0.000031493 -0.000010441 -0.000134522 5 6 -0.000042155 -0.000021869 0.000079939 6 6 0.000119893 0.000010971 -0.000054625 7 1 0.000022051 0.000087550 0.000010262 8 1 0.000012822 -0.000016627 -0.000035774 9 1 0.000022993 0.000011025 0.000012668 10 1 -0.000011713 -0.000018853 0.000001279 11 6 -0.000030723 0.000032636 0.000042807 12 1 -0.000002003 -0.000012651 0.000002321 13 6 -0.000002300 -0.000016912 -0.000069766 14 1 -0.000011860 0.000022681 -0.000001338 15 1 -0.000017761 0.000015107 0.000011998 16 1 -0.000000196 -0.000019612 -0.000013253 17 16 -0.000002325 -0.000236037 0.000163673 18 8 0.000023225 0.000019575 -0.000010275 19 8 -0.000085561 0.000271606 -0.000111760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271606 RMS 0.000068562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232262 RMS 0.000033587 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -2.82D-06 DEPred=-1.83D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 4.6345D+00 5.4081D-02 Trust test= 1.53D+00 RLast= 1.80D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00414 0.01089 0.01638 0.01903 0.02050 Eigenvalues --- 0.02380 0.02678 0.02847 0.02861 0.02942 Eigenvalues --- 0.03502 0.04473 0.05686 0.05865 0.07108 Eigenvalues --- 0.07952 0.08353 0.10974 0.11943 0.12334 Eigenvalues --- 0.13784 0.14383 0.15250 0.15973 0.16000 Eigenvalues --- 0.16022 0.16189 0.16367 0.19096 0.20844 Eigenvalues --- 0.24691 0.25984 0.28246 0.33554 0.34384 Eigenvalues --- 0.34719 0.34964 0.35164 0.35910 0.36020 Eigenvalues --- 0.36060 0.36440 0.38438 0.39374 0.45863 Eigenvalues --- 0.48295 0.53185 0.57001 0.62693 0.70836 Eigenvalues --- 1.17561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.70950554D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46004 -0.41076 -0.15246 0.16433 -0.06115 Iteration 1 RMS(Cart)= 0.00236452 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89129 0.00006 0.00015 0.00014 0.00029 2.89159 R2 2.84905 0.00009 0.00006 0.00009 0.00015 2.84920 R3 2.09350 0.00009 0.00031 0.00002 0.00034 2.09384 R4 2.73406 -0.00003 -0.00051 -0.00012 -0.00063 2.73344 R5 2.80688 0.00004 -0.00006 0.00016 0.00010 2.80698 R6 2.51876 0.00007 -0.00019 0.00023 0.00004 2.51880 R7 2.84734 0.00001 0.00023 -0.00007 0.00016 2.84750 R8 2.52445 0.00000 -0.00004 0.00002 -0.00003 2.52443 R9 2.82309 0.00001 -0.00015 -0.00010 -0.00025 2.82284 R10 2.08745 0.00002 0.00006 -0.00003 0.00003 2.08748 R11 3.55378 0.00008 0.00002 0.00027 0.00030 3.55408 R12 2.53823 0.00002 0.00011 0.00000 0.00011 2.53834 R13 2.04802 0.00001 0.00009 0.00002 0.00011 2.04812 R14 2.04088 -0.00002 0.00002 -0.00005 -0.00003 2.04085 R15 2.04234 0.00000 0.00001 -0.00002 -0.00001 2.04233 R16 2.04046 0.00002 0.00000 0.00003 0.00003 2.04048 R17 2.04351 0.00002 -0.00002 0.00006 0.00004 2.04355 R18 2.04393 0.00000 0.00002 -0.00001 0.00001 2.04394 R19 2.75198 0.00001 0.00006 0.00002 0.00008 2.75206 R20 3.20531 0.00023 0.00037 0.00025 0.00062 3.20592 A1 1.89245 -0.00002 -0.00026 -0.00026 -0.00052 1.89193 A2 1.99763 0.00002 -0.00056 0.00025 -0.00031 1.99732 A3 1.85254 0.00000 0.00029 0.00012 0.00041 1.85295 A4 2.00681 -0.00001 0.00004 -0.00018 -0.00013 2.00668 A5 1.90151 0.00003 0.00017 0.00022 0.00039 1.90189 A6 1.80283 -0.00002 0.00043 -0.00010 0.00033 1.80315 A7 1.95394 0.00003 -0.00003 -0.00024 -0.00028 1.95366 A8 2.13623 0.00000 0.00013 0.00029 0.00042 2.13664 A9 2.19299 -0.00003 -0.00010 -0.00004 -0.00014 2.19285 A10 1.96573 -0.00001 -0.00004 0.00006 0.00002 1.96575 A11 2.17906 0.00001 0.00002 -0.00010 -0.00008 2.17898 A12 2.13834 0.00001 0.00002 0.00004 0.00006 2.13840 A13 1.93916 0.00003 0.00036 0.00038 0.00074 1.93990 A14 1.98332 -0.00001 -0.00049 0.00005 -0.00045 1.98287 A15 1.79912 0.00000 -0.00039 -0.00026 -0.00066 1.79847 A16 1.97875 -0.00001 0.00026 -0.00013 0.00013 1.97888 A17 1.82198 -0.00002 -0.00022 -0.00015 -0.00037 1.82160 A18 1.92580 0.00001 0.00045 0.00010 0.00055 1.92635 A19 2.02673 0.00003 0.00013 0.00006 0.00018 2.02692 A20 2.06974 0.00000 0.00016 -0.00002 0.00014 2.06988 A21 2.18603 -0.00004 -0.00030 -0.00004 -0.00034 2.18569 A22 2.00924 -0.00001 -0.00011 -0.00006 -0.00017 2.00907 A23 2.07892 0.00001 0.00016 -0.00001 0.00015 2.07907 A24 2.19462 0.00000 -0.00006 0.00007 0.00000 2.19462 A25 2.15421 0.00001 -0.00001 0.00012 0.00011 2.15432 A26 2.15870 0.00001 0.00004 0.00001 0.00005 2.15875 A27 1.97025 -0.00002 -0.00003 -0.00013 -0.00016 1.97009 A28 2.15404 0.00000 -0.00003 0.00001 -0.00001 2.15403 A29 2.15683 0.00001 -0.00003 0.00014 0.00011 2.15694 A30 1.97231 -0.00001 0.00006 -0.00015 -0.00010 1.97222 A31 1.86119 0.00000 0.00012 0.00001 0.00013 1.86132 A32 1.68799 -0.00001 0.00002 -0.00021 -0.00019 1.68779 A33 1.94773 -0.00001 -0.00022 0.00000 -0.00023 1.94751 A34 2.04354 -0.00004 -0.00008 0.00010 0.00001 2.04355 D1 0.94288 0.00000 0.00117 0.00135 0.00252 0.94540 D2 -2.19157 -0.00001 0.00194 0.00042 0.00236 -2.18921 D3 -3.07424 -0.00001 0.00055 0.00109 0.00163 -3.07261 D4 0.07449 -0.00001 0.00132 0.00015 0.00147 0.07596 D5 -1.09778 -0.00002 0.00096 0.00116 0.00212 -1.09566 D6 2.05095 -0.00003 0.00173 0.00023 0.00196 2.05291 D7 -0.91285 0.00002 -0.00023 -0.00016 -0.00039 -0.91324 D8 2.25763 0.00001 0.00045 -0.00027 0.00018 2.25782 D9 3.10936 0.00001 0.00073 -0.00013 0.00060 3.10997 D10 -0.00334 0.00000 0.00142 -0.00024 0.00118 -0.00216 D11 1.09609 0.00002 0.00005 -0.00004 0.00001 1.09610 D12 -2.01661 0.00001 0.00074 -0.00015 0.00059 -2.01603 D13 1.10596 0.00001 0.00023 0.00077 0.00099 1.10696 D14 -0.92863 0.00002 0.00030 0.00090 0.00120 -0.92743 D15 -3.06979 0.00003 -0.00007 0.00105 0.00098 -3.06881 D16 -0.10230 -0.00003 -0.00166 -0.00195 -0.00361 -0.10592 D17 3.02866 -0.00002 -0.00206 -0.00240 -0.00446 3.02421 D18 3.03187 -0.00003 -0.00247 -0.00098 -0.00344 3.02843 D19 -0.12035 -0.00002 -0.00287 -0.00143 -0.00429 -0.12464 D20 -0.01005 -0.00001 -0.00014 -0.00025 -0.00039 -0.01044 D21 3.13187 0.00002 -0.00049 0.00104 0.00055 3.13242 D22 3.13970 -0.00001 0.00074 -0.00132 -0.00057 3.13912 D23 -0.00157 0.00002 0.00039 -0.00002 0.00036 -0.00120 D24 -0.79441 0.00004 0.00136 0.00149 0.00286 -0.79155 D25 -3.05079 0.00003 0.00110 0.00131 0.00240 -3.04838 D26 1.14810 0.00003 0.00106 0.00133 0.00239 1.15049 D27 2.35752 0.00003 0.00175 0.00193 0.00368 2.36120 D28 0.10115 0.00002 0.00148 0.00174 0.00323 0.10437 D29 -1.98315 0.00002 0.00144 0.00177 0.00321 -1.97994 D30 0.00137 -0.00001 0.00038 -0.00010 0.00028 0.00166 D31 3.13543 -0.00001 0.00006 0.00013 0.00019 3.13562 D32 3.13134 0.00000 -0.00005 -0.00059 -0.00064 3.13069 D33 -0.01780 0.00000 -0.00037 -0.00036 -0.00073 -0.01853 D34 0.88616 -0.00003 -0.00045 -0.00027 -0.00072 0.88544 D35 -2.29287 -0.00001 -0.00082 -0.00042 -0.00125 -2.29412 D36 -3.13823 -0.00002 -0.00059 0.00001 -0.00057 -3.13880 D37 -0.03408 0.00000 -0.00096 -0.00014 -0.00110 -0.03518 D38 -1.04171 -0.00003 -0.00004 -0.00004 -0.00008 -1.04179 D39 2.06245 -0.00001 -0.00041 -0.00020 -0.00061 2.06184 D40 -3.02947 0.00001 0.00030 0.00050 0.00080 -3.02867 D41 -1.02303 0.00000 0.00010 0.00042 0.00052 -1.02251 D42 -1.00163 0.00003 0.00046 0.00075 0.00120 -1.00043 D43 1.00481 0.00002 0.00026 0.00067 0.00092 1.00573 D44 1.13006 0.00002 0.00089 0.00054 0.00143 1.13150 D45 3.13650 0.00000 0.00069 0.00047 0.00115 3.13766 D46 -0.00127 0.00002 0.00003 -0.00024 -0.00021 -0.00148 D47 3.10922 0.00003 -0.00070 -0.00012 -0.00082 3.10840 D48 -3.10261 0.00000 0.00042 -0.00007 0.00035 -3.10226 D49 0.00788 0.00000 -0.00031 0.00004 -0.00026 0.00762 D50 -0.06382 -0.00003 -0.00043 -0.00104 -0.00147 -0.06529 D51 1.87169 -0.00004 -0.00034 -0.00113 -0.00148 1.87022 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007266 0.001800 NO RMS Displacement 0.002364 0.001200 NO Predicted change in Energy=-6.004813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444278 2.305312 0.155066 2 6 0 0.542806 1.614681 -0.870493 3 6 0 0.583456 0.135748 -0.738230 4 6 0 1.605107 -0.328545 0.267359 5 6 0 2.902239 0.390515 0.089070 6 6 0 2.832751 1.730718 0.031600 7 1 0 1.392838 3.412012 0.138947 8 1 0 1.715141 -1.426813 0.311437 9 1 0 3.816578 -0.190280 0.052651 10 1 0 3.672915 2.402439 -0.064590 11 6 0 -0.197096 -0.712682 -1.413101 12 1 0 -0.940986 -0.395544 -2.130097 13 6 0 -0.172350 2.294998 -1.766218 14 1 0 -0.176747 3.374569 -1.828979 15 1 0 -0.808838 1.826160 -2.504426 16 1 0 -0.147934 -1.786019 -1.306099 17 16 0 0.927623 0.327382 1.894609 18 8 0 1.938544 0.055823 2.907119 19 8 0 0.908815 1.965883 1.455201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530161 0.000000 3 C 2.499200 1.485392 0.000000 4 C 2.641151 2.489843 1.506834 0.000000 5 C 2.407583 2.825999 2.475094 1.493783 0.000000 6 C 1.507734 2.463957 2.862848 2.408996 1.343233 7 H 1.108012 2.229781 3.486896 3.748776 3.377902 8 H 3.745207 3.467277 2.196385 1.104645 2.182047 9 H 3.444747 3.850671 3.344379 2.226168 1.083820 10 H 2.241541 3.326804 3.890558 3.441555 2.159952 11 C 3.776445 2.501699 1.335868 2.493881 3.616551 12 H 4.266858 2.798079 2.131546 3.497839 4.506992 13 C 2.510961 1.332893 2.508060 3.765338 4.064757 14 H 2.776232 2.129238 3.501086 4.613317 4.697196 15 H 3.518382 2.131056 2.813436 4.260596 4.749673 16 H 4.627000 3.497376 2.133212 2.770046 3.998419 17 S 2.684241 3.074250 2.662145 1.880736 2.676391 18 O 3.588635 4.318388 3.889887 2.688354 2.997020 19 O 1.446472 2.380369 2.875134 2.675853 2.884759 6 7 8 9 10 6 C 0.000000 7 H 2.216218 0.000000 8 H 3.361155 4.852614 0.000000 9 H 2.158377 4.342634 2.451943 0.000000 10 H 1.079971 2.501882 4.317111 2.599342 0.000000 11 C 4.151788 4.685066 2.672202 4.304755 5.147762 12 H 4.840973 5.009270 3.752281 5.238410 5.777812 13 C 3.546998 2.706878 4.661668 5.039488 4.206322 14 H 3.901420 2.517485 5.586939 5.674093 4.344883 15 H 4.438661 3.788103 4.988124 5.656779 5.135271 16 H 4.800142 5.610852 2.493291 4.484411 5.803742 17 S 3.011590 3.579626 2.490747 3.465090 3.959919 18 O 3.445793 4.384585 2.997613 3.425721 4.164818 19 O 2.404885 2.014471 3.669979 3.882174 3.184430 11 12 13 14 15 11 C 0.000000 12 H 1.080755 0.000000 13 C 3.028439 2.821742 0.000000 14 H 4.108404 3.858560 1.081402 0.000000 15 H 2.830359 2.256890 1.081609 1.803701 0.000000 16 H 1.079778 1.800368 4.106946 5.187090 3.862721 17 S 3.645226 4.495841 4.299198 4.936607 4.961163 18 O 4.880149 5.819706 5.595521 6.157853 6.321947 19 O 4.077365 4.674662 3.413909 3.734793 4.318391 16 17 18 19 16 H 0.000000 17 S 3.983443 0.000000 18 O 5.049453 1.456325 0.000000 19 O 4.776847 1.696502 2.610889 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 -0.401253 -1.457780 -0.051672 2 6 0 -1.525858 -0.428901 -0.186079 3 6 0 -1.071017 0.939890 0.168772 4 6 0 0.334598 0.961327 0.711299 5 6 0 0.540601 -0.123547 1.717280 6 6 0 0.170834 -1.358471 1.339772 7 1 0 -0.676325 -2.482071 -0.372381 8 1 0 0.656238 1.956283 1.067462 9 1 0 1.001184 0.128784 2.665361 10 1 0 0.276745 -2.256757 1.929859 11 6 0 -1.800795 2.049005 0.021012 12 1 0 -2.806195 2.051848 -0.375466 13 6 0 -2.757552 -0.762695 -0.570935 14 1 0 -3.049361 -1.772891 -0.823484 15 1 0 -3.568213 -0.052776 -0.664322 16 1 0 -1.453003 3.035094 0.290436 17 16 0 1.368386 0.429474 -0.767073 18 8 0 2.734042 0.272301 -0.286278 19 8 0 0.614383 -1.071308 -1.006347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645497 0.9799821 0.8639899 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 351.2210244937 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001069 -0.000089 0.000210 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340875691716E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9990 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 -0.000009366 0.000043154 -0.000151537 2 6 0.000018708 -0.000046683 0.000073683 3 6 0.000027273 0.000021349 -0.000005732 4 6 -0.000089174 -0.000017196 -0.000132914 5 6 0.000037473 0.000064488 0.000059151 6 6 0.000074373 -0.000060971 0.000014574 7 1 0.000019591 0.000007343 0.000036163 8 1 0.000025273 0.000001245 0.000002154 9 1 -0.000004532 0.000005623 -0.000001576 10 1 -0.000019601 -0.000015576 -0.000023317 11 6 -0.000017203 -0.000001749 0.000028085 12 1 -0.000000003 0.000000277 0.000001647 13 6 -0.000013116 -0.000002487 0.000021285 14 1 0.000011374 0.000010486 -0.000012544 15 1 0.000016433 0.000007183 0.000002008 16 1 0.000001604 -0.000013644 -0.000007562 17 16 0.000045267 -0.000180280 0.000142234 18 8 -0.000019158 0.000021722 -0.000043781 19 8 -0.000105216 0.000155715 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180280 RMS 0.000055836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151503 RMS 0.000024875 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -8.60D-07 DEPred=-6.00D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.30D-02 DXMaxT set to 2.76D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00285 0.01068 0.01630 0.01981 0.02254 Eigenvalues --- 0.02411 0.02643 0.02806 0.02850 0.03019 Eigenvalues --- 0.03662 0.04460 0.05697 0.05871 0.06987 Eigenvalues --- 0.07836 0.08050 0.10511 0.11975 0.12368 Eigenvalues --- 0.13834 0.14395 0.15252 0.15986 0.16000 Eigenvalues --- 0.16027 0.16184 0.16632 0.19066 0.20294 Eigenvalues --- 0.24628 0.26767 0.27909 0.32836 0.34056 Eigenvalues --- 0.34680 0.34967 0.35117 0.35925 0.36010 Eigenvalues --- 0.36060 0.36225 0.38809 0.39778 0.43757 Eigenvalues --- 0.48414 0.53276 0.57016 0.63130 0.71597 Eigenvalues --- 1.18043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.42195313D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35987 -0.25841 -0.16829 0.07014 -0.00331 Iteration 1 RMS(Cart)= 0.00195300 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89159 -0.00004 0.00004 -0.00016 -0.00012 2.89146 R2 2.84920 0.00005 0.00009 0.00012 0.00021 2.84941 R3 2.09384 0.00001 0.00020 -0.00001 0.00020 2.09403 R4 2.73344 0.00006 -0.00019 0.00008 -0.00011 2.73333 R5 2.80698 0.00000 0.00009 -0.00014 -0.00005 2.80693 R6 2.51880 -0.00001 0.00001 -0.00009 -0.00008 2.51872 R7 2.84750 -0.00004 0.00001 -0.00004 -0.00003 2.84747 R8 2.52443 0.00001 -0.00003 0.00002 -0.00001 2.52442 R9 2.82284 0.00005 -0.00009 0.00006 -0.00002 2.82282 R10 2.08748 0.00000 0.00002 0.00001 0.00003 2.08751 R11 3.55408 0.00004 0.00027 0.00004 0.00030 3.55438 R12 2.53834 -0.00004 0.00004 -0.00009 -0.00006 2.53829 R13 2.04812 -0.00001 0.00005 -0.00002 0.00004 2.04816 R14 2.04085 -0.00002 -0.00003 -0.00006 -0.00008 2.04077 R15 2.04233 0.00000 0.00001 -0.00002 -0.00002 2.04232 R16 2.04048 0.00001 0.00002 0.00004 0.00005 2.04054 R17 2.04355 0.00001 0.00002 0.00002 0.00005 2.04360 R18 2.04394 -0.00001 0.00001 -0.00006 -0.00005 2.04390 R19 2.75206 -0.00005 0.00004 -0.00003 0.00001 2.75206 R20 3.20592 0.00015 0.00008 0.00042 0.00050 3.20642 A1 1.89193 -0.00001 -0.00018 -0.00006 -0.00024 1.89169 A2 1.99732 0.00003 -0.00004 0.00017 0.00013 1.99745 A3 1.85295 -0.00002 0.00008 -0.00008 -0.00001 1.85294 A4 2.00668 0.00000 -0.00008 -0.00006 -0.00014 2.00654 A5 1.90189 0.00002 0.00016 0.00011 0.00027 1.90216 A6 1.80315 -0.00002 0.00011 -0.00009 0.00003 1.80318 A7 1.95366 0.00004 -0.00009 0.00010 0.00000 1.95367 A8 2.13664 -0.00005 0.00025 -0.00028 -0.00003 2.13661 A9 2.19285 0.00001 -0.00016 0.00018 0.00002 2.19287 A10 1.96575 -0.00001 0.00001 -0.00005 -0.00004 1.96570 A11 2.17898 0.00002 -0.00017 0.00024 0.00006 2.17905 A12 2.13840 -0.00001 0.00016 -0.00019 -0.00003 2.13837 A13 1.93990 0.00001 0.00035 0.00028 0.00064 1.94054 A14 1.98287 0.00001 -0.00013 0.00011 -0.00003 1.98285 A15 1.79847 0.00001 -0.00030 -0.00011 -0.00040 1.79807 A16 1.97888 -0.00001 0.00006 -0.00016 -0.00010 1.97878 A17 1.82160 0.00000 -0.00027 -0.00020 -0.00047 1.82114 A18 1.92635 -0.00001 0.00024 0.00005 0.00029 1.92664 A19 2.02692 0.00002 0.00011 0.00002 0.00013 2.02705 A20 2.06988 -0.00001 0.00006 -0.00001 0.00005 2.06993 A21 2.18569 -0.00001 -0.00018 -0.00001 -0.00019 2.18551 A22 2.00907 0.00000 -0.00008 -0.00001 -0.00009 2.00898 A23 2.07907 0.00000 0.00008 -0.00001 0.00006 2.07914 A24 2.19462 0.00000 -0.00001 0.00003 0.00002 2.19465 A25 2.15432 0.00000 0.00000 0.00006 0.00005 2.15437 A26 2.15875 0.00001 0.00004 0.00002 0.00006 2.15882 A27 1.97009 0.00000 -0.00004 -0.00008 -0.00012 1.96997 A28 2.15403 0.00000 0.00001 -0.00002 -0.00002 2.15401 A29 2.15694 0.00000 0.00001 0.00007 0.00008 2.15701 A30 1.97222 0.00000 -0.00002 -0.00004 -0.00006 1.97216 A31 1.86132 0.00000 0.00003 0.00006 0.00009 1.86142 A32 1.68779 -0.00001 -0.00007 -0.00005 -0.00012 1.68767 A33 1.94751 0.00000 -0.00006 -0.00015 -0.00021 1.94730 A34 2.04355 -0.00004 0.00005 -0.00012 -0.00007 2.04348 D1 0.94540 -0.00002 0.00101 0.00042 0.00142 0.94683 D2 -2.18921 -0.00001 0.00120 0.00122 0.00242 -2.18679 D3 -3.07261 -0.00001 0.00071 0.00042 0.00113 -3.07148 D4 0.07596 0.00001 0.00090 0.00123 0.00213 0.07809 D5 -1.09566 -0.00003 0.00087 0.00036 0.00123 -1.09443 D6 2.05291 -0.00001 0.00106 0.00116 0.00223 2.05513 D7 -0.91324 0.00003 -0.00014 0.00005 -0.00009 -0.91333 D8 2.25782 0.00001 0.00016 -0.00033 -0.00017 2.25765 D9 3.10997 0.00000 0.00014 -0.00009 0.00005 3.11002 D10 -0.00216 -0.00002 0.00044 -0.00046 -0.00002 -0.00218 D11 1.09610 0.00001 -0.00006 -0.00002 -0.00008 1.09602 D12 -2.01603 -0.00001 0.00023 -0.00039 -0.00016 -2.01618 D13 1.10696 0.00001 0.00054 0.00043 0.00096 1.10792 D14 -0.92743 0.00002 0.00063 0.00048 0.00111 -0.92632 D15 -3.06881 0.00002 0.00058 0.00055 0.00112 -3.06769 D16 -0.10592 0.00000 -0.00151 -0.00078 -0.00229 -0.10820 D17 3.02421 0.00000 -0.00213 -0.00103 -0.00315 3.02105 D18 3.02843 -0.00002 -0.00171 -0.00162 -0.00332 3.02510 D19 -0.12464 -0.00001 -0.00232 -0.00186 -0.00419 -0.12882 D20 -0.01044 0.00001 0.00000 -0.00010 -0.00009 -0.01053 D21 3.13242 -0.00002 0.00012 -0.00099 -0.00087 3.13155 D22 3.13912 0.00002 0.00022 0.00082 0.00104 3.14016 D23 -0.00120 0.00000 0.00033 -0.00007 0.00026 -0.00094 D24 -0.79155 0.00002 0.00127 0.00073 0.00201 -0.78955 D25 -3.04838 0.00002 0.00100 0.00061 0.00161 -3.04677 D26 1.15049 0.00002 0.00096 0.00057 0.00152 1.15202 D27 2.36120 0.00002 0.00187 0.00097 0.00285 2.36405 D28 0.10437 0.00001 0.00160 0.00085 0.00245 0.10683 D29 -1.97994 0.00002 0.00156 0.00080 0.00236 -1.97757 D30 0.00166 0.00000 0.00001 0.00044 0.00045 0.00210 D31 3.13562 -0.00001 0.00044 -0.00040 0.00005 3.13567 D32 3.13069 0.00000 -0.00067 0.00017 -0.00050 3.13019 D33 -0.01853 0.00000 -0.00023 -0.00067 -0.00090 -0.01943 D34 0.88544 -0.00002 -0.00041 -0.00034 -0.00075 0.88469 D35 -2.29412 0.00000 -0.00064 -0.00013 -0.00078 -2.29490 D36 -3.13880 -0.00001 -0.00024 -0.00008 -0.00031 -3.13912 D37 -0.03518 0.00001 -0.00047 0.00013 -0.00035 -0.03552 D38 -1.04179 -0.00003 -0.00008 -0.00023 -0.00032 -1.04210 D39 2.06184 -0.00001 -0.00032 -0.00003 -0.00035 2.06149 D40 -3.02867 0.00001 0.00040 0.00044 0.00084 -3.02783 D41 -1.02251 0.00001 0.00032 0.00027 0.00059 -1.02192 D42 -1.00043 0.00002 0.00057 0.00063 0.00120 -0.99922 D43 1.00573 0.00001 0.00049 0.00047 0.00095 1.00668 D44 1.13150 0.00000 0.00061 0.00034 0.00096 1.13245 D45 3.13766 -0.00001 0.00052 0.00018 0.00071 3.13836 D46 -0.00148 0.00001 -0.00003 0.00003 -0.00001 -0.00148 D47 3.10840 0.00003 -0.00035 0.00043 0.00008 3.10848 D48 -3.10226 -0.00001 0.00021 -0.00019 0.00002 -3.10224 D49 0.00762 0.00000 -0.00010 0.00021 0.00011 0.00773 D50 -0.06529 -0.00003 -0.00077 -0.00061 -0.00138 -0.06667 D51 1.87022 -0.00003 -0.00079 -0.00061 -0.00139 1.86882 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006249 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-3.082209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443198 2.305136 0.155882 2 6 0 0.542794 1.614574 -0.870564 3 6 0 0.583096 0.135672 -0.738145 4 6 0 1.605785 -0.328764 0.266297 5 6 0 2.902439 0.391346 0.088852 6 6 0 2.832187 1.731520 0.032334 7 1 0 1.391167 3.411923 0.140488 8 1 0 1.716671 -1.427005 0.309264 9 1 0 3.817249 -0.188730 0.052248 10 1 0 3.671929 2.403790 -0.063228 11 6 0 -0.199150 -0.712604 -1.411238 12 1 0 -0.944124 -0.395415 -2.127073 13 6 0 -0.170397 2.294882 -1.767800 14 1 0 -0.173862 3.374443 -1.831194 15 1 0 -0.805531 1.826149 -2.507202 16 1 0 -0.150244 -1.785972 -1.304130 17 16 0 0.928359 0.325632 1.894374 18 8 0 1.940286 0.055270 2.906205 19 8 0 0.907287 1.964508 1.455456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530096 0.000000 3 C 2.499127 1.485366 0.000000 4 C 2.641222 2.489772 1.506817 0.000000 5 C 2.407586 2.825719 2.475610 1.493772 0.000000 6 C 1.507843 2.463781 2.863351 2.409060 1.343204 7 H 1.108115 2.229893 3.486947 3.748949 3.377942 8 H 3.745289 3.467158 2.196364 1.104661 2.181978 9 H 3.444739 3.850395 3.345101 2.226207 1.083839 10 H 2.241647 3.326580 3.891113 3.441567 2.159901 11 C 3.776232 2.501713 1.335865 2.493842 3.617848 12 H 4.266634 2.798178 2.131566 3.497813 4.508365 13 C 2.510845 1.332851 2.508013 3.765088 4.063610 14 H 2.776107 2.129212 3.501054 4.613063 4.695644 15 H 3.518271 2.131040 2.813461 4.260328 4.748389 16 H 4.626863 3.497427 2.133270 2.770078 3.999998 17 S 2.684372 3.074884 2.661851 1.880897 2.676045 18 O 3.587935 4.318379 3.889694 2.688584 2.996024 19 O 1.446417 2.380268 2.874305 2.676022 2.884974 6 7 8 9 10 6 C 0.000000 7 H 2.216301 0.000000 8 H 3.361152 4.852799 0.000000 9 H 2.158264 4.342621 2.451900 0.000000 10 H 1.079928 2.501940 4.317033 2.599156 0.000000 11 C 4.152908 4.684942 2.672240 4.306704 5.149203 12 H 4.842253 5.009116 3.752298 5.240499 5.779528 13 C 3.545894 2.706996 4.661294 5.038077 4.204865 14 H 3.899777 2.517588 5.586553 5.672083 4.342577 15 H 4.437476 3.788196 4.987685 5.655141 5.133646 16 H 4.801435 5.610791 2.493445 4.486864 5.805423 17 S 3.011358 3.579874 2.491133 3.464633 3.959561 18 O 3.444479 4.383816 2.998540 3.424557 4.163132 19 O 2.405161 2.014519 3.670316 3.882436 3.184747 11 12 13 14 15 11 C 0.000000 12 H 1.080747 0.000000 13 C 3.028685 2.822309 0.000000 14 H 4.108644 3.859103 1.081426 0.000000 15 H 2.830919 2.258109 1.081583 1.803665 0.000000 16 H 1.079807 1.800313 4.107160 5.187315 3.863186 17 S 3.643663 4.494234 4.300782 4.938623 4.963044 18 O 4.879255 5.818662 5.596174 6.158692 6.323014 19 O 4.075422 4.672416 3.414663 3.736156 4.319207 16 17 18 19 16 H 0.000000 17 S 3.981542 0.000000 18 O 5.048505 1.456329 0.000000 19 O 4.774912 1.696765 2.610930 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 -0.401616 -1.457443 -0.054896 2 6 0 -1.526201 -0.428254 -0.186320 3 6 0 -1.070681 0.939951 0.169811 4 6 0 0.334534 0.959971 0.713380 5 6 0 0.540712 -0.127208 1.716817 6 6 0 0.170855 -1.361281 1.336729 7 1 0 -0.676828 -2.481144 -0.377718 8 1 0 0.656050 1.954112 1.071970 9 1 0 1.001557 0.122869 2.665389 10 1 0 0.276834 -2.260815 1.924821 11 6 0 -1.799167 2.049828 0.021440 12 1 0 -2.804098 2.053827 -0.376193 13 6 0 -2.758706 -0.761531 -0.568878 14 1 0 -3.051205 -1.771516 -0.821579 15 1 0 -3.569637 -0.051592 -0.659422 16 1 0 -1.450878 3.035520 0.291791 17 16 0 1.368742 0.430975 -0.765927 18 8 0 2.734016 0.271195 -0.284896 19 8 0 0.613477 -1.068827 -1.009194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648782 0.9800967 0.8639024 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 351.2238635312 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000776 -0.000044 0.000171 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879315164E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9990 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 0.000038197 0.000085378 -0.000138175 2 6 0.000055263 -0.000056944 0.000035948 3 6 0.000025112 0.000009489 0.000033116 4 6 -0.000084973 -0.000011776 -0.000061658 5 6 0.000046895 0.000035242 0.000013794 6 6 -0.000008337 -0.000030271 0.000034615 7 1 0.000012811 -0.000043747 0.000035656 8 1 0.000014680 0.000016005 0.000013320 9 1 -0.000014407 -0.000004293 -0.000002376 10 1 -0.000011155 0.000000566 -0.000020904 11 6 0.000005302 -0.000020646 -0.000008974 12 1 -0.000005682 0.000009823 0.000005730 13 6 -0.000012163 0.000037869 -0.000040251 14 1 -0.000009845 0.000002461 0.000005182 15 1 -0.000004398 -0.000001153 0.000007695 16 1 0.000000336 0.000002238 0.000002534 17 16 0.000053742 -0.000106430 0.000099824 18 8 -0.000032495 0.000013202 -0.000049503 19 8 -0.000068882 0.000062987 0.000034426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138175 RMS 0.000042072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078727 RMS 0.000017380 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -3.62D-07 DEPred=-3.08D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.05D-02 DXMaxT set to 2.76D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00270 0.01025 0.01688 0.01956 0.02201 Eigenvalues --- 0.02378 0.02617 0.02777 0.02854 0.03178 Eigenvalues --- 0.03788 0.04531 0.05697 0.05869 0.06441 Eigenvalues --- 0.07472 0.07980 0.10691 0.11987 0.12375 Eigenvalues --- 0.13685 0.14559 0.15276 0.15983 0.15995 Eigenvalues --- 0.16026 0.16193 0.16598 0.19150 0.20420 Eigenvalues --- 0.24573 0.26285 0.27846 0.32449 0.34095 Eigenvalues --- 0.34751 0.34967 0.35154 0.35860 0.35997 Eigenvalues --- 0.36061 0.36126 0.38894 0.40103 0.41171 Eigenvalues --- 0.48374 0.54235 0.57255 0.63169 0.71351 Eigenvalues --- 1.17893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.18859053D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22191 0.00271 -0.41445 0.17343 0.01641 Iteration 1 RMS(Cart)= 0.00054627 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89146 -0.00002 -0.00011 -0.00002 -0.00012 2.89134 R2 2.84941 -0.00001 0.00011 -0.00004 0.00007 2.84948 R3 2.09403 -0.00004 0.00007 -0.00015 -0.00008 2.09396 R4 2.73333 0.00008 0.00020 0.00007 0.00027 2.73360 R5 2.80693 0.00000 0.00003 0.00000 0.00002 2.80696 R6 2.51872 0.00005 0.00006 0.00000 0.00006 2.51879 R7 2.84747 -0.00004 -0.00012 -0.00003 -0.00015 2.84733 R8 2.52442 0.00001 0.00001 0.00000 0.00000 2.52442 R9 2.82282 0.00003 0.00009 0.00000 0.00009 2.82291 R10 2.08751 -0.00001 0.00001 -0.00003 -0.00002 2.08748 R11 3.55438 0.00001 0.00017 0.00001 0.00018 3.55456 R12 2.53829 -0.00002 -0.00003 -0.00001 -0.00004 2.53825 R13 2.04816 -0.00001 -0.00001 -0.00001 -0.00002 2.04814 R14 2.04077 -0.00001 -0.00005 0.00002 -0.00004 2.04073 R15 2.04232 0.00000 0.00000 0.00000 0.00000 2.04231 R16 2.04054 0.00000 0.00004 -0.00003 0.00001 2.04055 R17 2.04360 0.00000 0.00005 -0.00002 0.00002 2.04362 R18 2.04390 0.00000 -0.00003 0.00000 -0.00003 2.04387 R19 2.75206 -0.00006 -0.00002 -0.00003 -0.00005 2.75201 R20 3.20642 0.00008 0.00006 0.00011 0.00017 3.20659 A1 1.89169 -0.00001 -0.00001 -0.00005 -0.00006 1.89163 A2 1.99745 0.00002 0.00038 0.00002 0.00039 1.99784 A3 1.85294 -0.00001 -0.00009 -0.00004 -0.00013 1.85281 A4 2.00654 0.00000 -0.00015 0.00007 -0.00008 2.00646 A5 1.90216 0.00000 0.00004 0.00004 0.00008 1.90224 A6 1.80318 -0.00001 -0.00018 -0.00004 -0.00022 1.80296 A7 1.95367 0.00001 0.00005 -0.00005 0.00000 1.95367 A8 2.13661 -0.00002 -0.00001 -0.00002 -0.00004 2.13658 A9 2.19287 0.00001 -0.00003 0.00007 0.00004 2.19291 A10 1.96570 0.00000 -0.00003 0.00005 0.00001 1.96572 A11 2.17905 0.00000 -0.00005 0.00003 -0.00002 2.17902 A12 2.13837 0.00000 0.00008 -0.00007 0.00001 2.13837 A13 1.94054 -0.00001 0.00023 -0.00002 0.00021 1.94075 A14 1.98285 0.00001 0.00023 0.00000 0.00023 1.98307 A15 1.79807 0.00002 -0.00009 0.00008 -0.00001 1.79806 A16 1.97878 0.00000 -0.00018 -0.00001 -0.00020 1.97859 A17 1.82114 0.00000 -0.00019 -0.00001 -0.00020 1.82094 A18 1.92664 -0.00002 -0.00003 -0.00002 -0.00006 1.92658 A19 2.02705 0.00000 0.00004 -0.00003 0.00001 2.02706 A20 2.06993 -0.00001 -0.00003 -0.00004 -0.00007 2.06986 A21 2.18551 0.00001 0.00000 0.00007 0.00007 2.18558 A22 2.00898 0.00001 -0.00003 0.00005 0.00001 2.00899 A23 2.07914 -0.00001 -0.00001 -0.00006 -0.00007 2.07907 A24 2.19465 0.00000 0.00005 0.00002 0.00006 2.19471 A25 2.15437 -0.00001 0.00001 -0.00002 -0.00001 2.15436 A26 2.15882 0.00000 0.00003 -0.00001 0.00002 2.15884 A27 1.96997 0.00001 -0.00005 0.00004 -0.00001 1.96997 A28 2.15401 0.00000 0.00001 0.00000 0.00001 2.15402 A29 2.15701 -0.00001 0.00004 -0.00002 0.00002 2.15704 A30 1.97216 0.00000 -0.00005 0.00002 -0.00003 1.97213 A31 1.86142 0.00000 0.00001 -0.00002 -0.00001 1.86140 A32 1.68767 -0.00001 -0.00003 -0.00009 -0.00012 1.68755 A33 1.94730 0.00000 -0.00005 0.00003 -0.00002 1.94728 A34 2.04348 -0.00002 -0.00002 0.00005 0.00004 2.04352 D1 0.94683 -0.00001 0.00031 0.00013 0.00045 0.94727 D2 -2.18679 -0.00001 0.00014 -0.00003 0.00012 -2.18667 D3 -3.07148 0.00000 0.00041 0.00019 0.00060 -3.07088 D4 0.07809 0.00000 0.00024 0.00003 0.00027 0.07836 D5 -1.09443 0.00000 0.00032 0.00013 0.00045 -1.09398 D6 2.05513 0.00000 0.00015 -0.00003 0.00012 2.05526 D7 -0.91333 0.00001 0.00007 -0.00001 0.00006 -0.91327 D8 2.25765 0.00000 -0.00021 -0.00016 -0.00037 2.25728 D9 3.11002 -0.00001 -0.00031 -0.00005 -0.00036 3.10966 D10 -0.00218 -0.00002 -0.00060 -0.00019 -0.00079 -0.00297 D11 1.09602 0.00000 -0.00002 -0.00007 -0.00009 1.09593 D12 -2.01618 -0.00001 -0.00030 -0.00022 -0.00052 -2.01671 D13 1.10792 0.00000 0.00032 0.00026 0.00058 1.10850 D14 -0.92632 0.00001 0.00036 0.00032 0.00068 -0.92563 D15 -3.06769 0.00002 0.00062 0.00024 0.00086 -3.06683 D16 -0.10820 0.00000 -0.00060 -0.00018 -0.00078 -0.10899 D17 3.02105 0.00000 -0.00080 -0.00030 -0.00110 3.01995 D18 3.02510 0.00000 -0.00042 -0.00002 -0.00044 3.02466 D19 -0.12882 0.00001 -0.00062 -0.00014 -0.00076 -0.12958 D20 -0.01053 -0.00001 0.00008 -0.00009 0.00000 -0.01053 D21 3.13155 0.00001 0.00039 -0.00006 0.00033 3.13187 D22 3.14016 -0.00001 -0.00011 -0.00027 -0.00038 3.13979 D23 -0.00094 0.00001 0.00019 -0.00025 -0.00005 -0.00099 D24 -0.78955 0.00001 0.00058 0.00011 0.00069 -0.78886 D25 -3.04677 0.00001 0.00043 0.00015 0.00058 -3.04619 D26 1.15202 0.00002 0.00041 0.00013 0.00054 1.15256 D27 2.36405 0.00000 0.00078 0.00022 0.00100 2.36505 D28 0.10683 0.00001 0.00063 0.00026 0.00089 0.10772 D29 -1.97757 0.00001 0.00061 0.00024 0.00085 -1.97672 D30 0.00210 -0.00001 0.00014 -0.00031 -0.00017 0.00193 D31 3.13567 0.00000 -0.00019 0.00036 0.00017 3.13584 D32 3.13019 -0.00001 -0.00008 -0.00044 -0.00053 3.12967 D33 -0.01943 0.00000 -0.00041 0.00023 -0.00018 -0.01961 D34 0.88469 0.00000 -0.00024 0.00002 -0.00022 0.88447 D35 -2.29490 0.00000 -0.00011 0.00000 -0.00011 -2.29501 D36 -3.13912 0.00000 0.00013 -0.00002 0.00011 -3.13901 D37 -0.03552 0.00001 0.00025 -0.00003 0.00022 -0.03530 D38 -1.04210 -0.00002 -0.00014 -0.00006 -0.00020 -1.04230 D39 2.06149 -0.00001 -0.00001 -0.00008 -0.00009 2.06140 D40 -3.02783 0.00001 0.00027 0.00022 0.00049 -3.02734 D41 -1.02192 0.00001 0.00020 0.00022 0.00042 -1.02150 D42 -0.99922 0.00001 0.00041 0.00023 0.00064 -0.99858 D43 1.00668 0.00001 0.00035 0.00022 0.00057 1.00726 D44 1.13245 0.00000 0.00006 0.00019 0.00026 1.13271 D45 3.13836 -0.00001 0.00000 0.00019 0.00019 3.13855 D46 -0.00148 0.00000 -0.00002 -0.00007 -0.00009 -0.00157 D47 3.10848 0.00001 0.00029 0.00009 0.00038 3.10885 D48 -3.10224 -0.00001 -0.00015 -0.00005 -0.00020 -3.10243 D49 0.00773 0.00000 0.00015 0.00011 0.00026 0.00799 D50 -0.06667 -0.00001 -0.00048 -0.00033 -0.00081 -0.06748 D51 1.86882 -0.00002 -0.00049 -0.00039 -0.00088 1.86794 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-9.525383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1081 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4464 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3329 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5068 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4938 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8809 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3432 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.6968 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 108.3861 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.4455 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.1657 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.966 -DE/DX = 0.0 ! ! A5 A(6,1,19) 108.9859 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.3147 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9369 -DE/DX = 0.0 ! ! A8 A(1,2,13) 122.419 -DE/DX = 0.0 ! ! A9 A(3,2,13) 125.6424 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6266 -DE/DX = 0.0 ! ! A11 A(2,3,11) 124.8501 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.5194 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1846 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.6087 -DE/DX = 0.0 ! ! A15 A(3,4,17) 103.0216 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.3758 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.3436 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.3882 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.1413 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.5985 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2203 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1061 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.1259 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.7439 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.4364 -DE/DX = 0.0 ! ! A26 A(3,11,16) 123.691 -DE/DX = 0.0 ! ! A27 A(12,11,16) 112.8712 -DE/DX = 0.0 ! ! A28 A(2,13,14) 123.4158 -DE/DX = 0.0 ! ! A29 A(2,13,15) 123.5878 -DE/DX = 0.0 ! ! A30 A(14,13,15) 112.9963 -DE/DX = 0.0 ! ! A31 A(4,17,18) 106.6513 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.6965 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5718 -DE/DX = 0.0 ! ! A34 A(1,19,17) 117.083 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.2492 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -125.2938 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9827 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 4.4743 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -62.7064 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 117.7506 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -52.33 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 129.3538 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.1911 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.1251 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 62.7973 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -115.5189 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 63.4793 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -53.074 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) -175.7656 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -6.1997 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 173.0936 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 173.3256 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) -7.3811 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -0.6035 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) 179.4245 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 179.9181 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -0.0539 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -45.2378 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -174.5671 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 66.0058 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 135.45 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) 6.1207 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -113.3064 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) 0.1205 -DE/DX = 0.0 ! ! D31 D(2,3,11,16) 179.6604 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 179.3469 -DE/DX = 0.0 ! ! D33 D(4,3,11,16) -1.1132 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.6892 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -131.488 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) -179.8582 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -2.0353 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -59.708 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 118.1148 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) -173.4818 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -58.5516 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) -57.2513 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 57.6788 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) 64.8848 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 179.8149 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -0.085 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 178.1027 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -177.745 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.4426 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) -3.8198 -DE/DX = 0.0 ! ! D51 D(18,17,19,1) 107.0757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443198 2.305136 0.155882 2 6 0 0.542794 1.614574 -0.870564 3 6 0 0.583096 0.135672 -0.738145 4 6 0 1.605785 -0.328764 0.266297 5 6 0 2.902439 0.391346 0.088852 6 6 0 2.832187 1.731520 0.032334 7 1 0 1.391167 3.411923 0.140488 8 1 0 1.716671 -1.427005 0.309264 9 1 0 3.817249 -0.188730 0.052248 10 1 0 3.671929 2.403790 -0.063228 11 6 0 -0.199150 -0.712604 -1.411238 12 1 0 -0.944124 -0.395415 -2.127073 13 6 0 -0.170397 2.294882 -1.767800 14 1 0 -0.173862 3.374443 -1.831194 15 1 0 -0.805531 1.826149 -2.507202 16 1 0 -0.150244 -1.785972 -1.304130 17 16 0 0.928359 0.325632 1.894374 18 8 0 1.940286 0.055270 2.906205 19 8 0 0.907287 1.964508 1.455456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530096 0.000000 3 C 2.499127 1.485366 0.000000 4 C 2.641222 2.489772 1.506817 0.000000 5 C 2.407586 2.825719 2.475610 1.493772 0.000000 6 C 1.507843 2.463781 2.863351 2.409060 1.343204 7 H 1.108115 2.229893 3.486947 3.748949 3.377942 8 H 3.745289 3.467158 2.196364 1.104661 2.181978 9 H 3.444739 3.850395 3.345101 2.226207 1.083839 10 H 2.241647 3.326580 3.891113 3.441567 2.159901 11 C 3.776232 2.501713 1.335865 2.493842 3.617848 12 H 4.266634 2.798178 2.131566 3.497813 4.508365 13 C 2.510845 1.332851 2.508013 3.765088 4.063610 14 H 2.776107 2.129212 3.501054 4.613063 4.695644 15 H 3.518271 2.131040 2.813461 4.260328 4.748389 16 H 4.626863 3.497427 2.133270 2.770078 3.999998 17 S 2.684372 3.074884 2.661851 1.880897 2.676045 18 O 3.587935 4.318379 3.889694 2.688584 2.996024 19 O 1.446417 2.380268 2.874305 2.676022 2.884974 6 7 8 9 10 6 C 0.000000 7 H 2.216301 0.000000 8 H 3.361152 4.852799 0.000000 9 H 2.158264 4.342621 2.451900 0.000000 10 H 1.079928 2.501940 4.317033 2.599156 0.000000 11 C 4.152908 4.684942 2.672240 4.306704 5.149203 12 H 4.842253 5.009116 3.752298 5.240499 5.779528 13 C 3.545894 2.706996 4.661294 5.038077 4.204865 14 H 3.899777 2.517588 5.586553 5.672083 4.342577 15 H 4.437476 3.788196 4.987685 5.655141 5.133646 16 H 4.801435 5.610791 2.493445 4.486864 5.805423 17 S 3.011358 3.579874 2.491133 3.464633 3.959561 18 O 3.444479 4.383816 2.998540 3.424557 4.163132 19 O 2.405161 2.014519 3.670316 3.882436 3.184747 11 12 13 14 15 11 C 0.000000 12 H 1.080747 0.000000 13 C 3.028685 2.822309 0.000000 14 H 4.108644 3.859103 1.081426 0.000000 15 H 2.830919 2.258109 1.081583 1.803665 0.000000 16 H 1.079807 1.800313 4.107160 5.187315 3.863186 17 S 3.643663 4.494234 4.300782 4.938623 4.963044 18 O 4.879255 5.818662 5.596174 6.158692 6.323014 19 O 4.075422 4.672416 3.414663 3.736156 4.319207 16 17 18 19 16 H 0.000000 17 S 3.981542 0.000000 18 O 5.048505 1.456329 0.000000 19 O 4.774912 1.696765 2.610930 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 -0.401616 -1.457443 -0.054896 2 6 0 -1.526201 -0.428254 -0.186320 3 6 0 -1.070681 0.939951 0.169811 4 6 0 0.334534 0.959971 0.713380 5 6 0 0.540712 -0.127208 1.716817 6 6 0 0.170855 -1.361281 1.336729 7 1 0 -0.676828 -2.481144 -0.377718 8 1 0 0.656050 1.954112 1.071970 9 1 0 1.001557 0.122869 2.665389 10 1 0 0.276834 -2.260815 1.924821 11 6 0 -1.799167 2.049828 0.021440 12 1 0 -2.804098 2.053827 -0.376193 13 6 0 -2.758706 -0.761531 -0.568878 14 1 0 -3.051205 -1.771516 -0.821579 15 1 0 -3.569637 -0.051592 -0.659422 16 1 0 -1.450878 3.035520 0.291791 17 16 0 1.368742 0.430975 -0.765927 18 8 0 2.734016 0.271195 -0.284896 19 8 0 0.613477 -1.068827 -1.009194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648782 0.9800967 0.8639024 ********************************************************************** 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 -- -1.17485 -1.11398 -1.04110 -1.01048 -0.99286 Alpha occ. eigenvalues -- -0.90436 -0.86735 -0.80180 -0.78427 -0.71286 Alpha occ. eigenvalues -- -0.64623 -0.64050 -0.61300 -0.60075 -0.56068 Alpha occ. eigenvalues -- -0.54967 -0.53122 -0.52520 -0.50996 -0.48437 Alpha occ. eigenvalues -- -0.47780 -0.47413 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40028 -0.38626 -0.36635 -0.32433 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01384 0.03075 0.04616 Alpha virt. eigenvalues -- 0.05557 0.11177 0.11458 0.12665 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14639 0.18443 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22680 0.23121 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11398 -1.04110 -1.01048 -0.99286 1 1 C 1S 0.22291 -0.32562 0.17580 -0.07208 -0.27421 2 1PX 0.05919 -0.01486 0.15996 0.05483 0.11655 3 1PY 0.08895 -0.07993 0.00105 -0.02279 0.02586 4 1PZ 0.00380 0.00129 -0.10532 0.16042 -0.10190 5 2 C 1S 0.15931 -0.29655 -0.21386 -0.32531 -0.26874 6 1PX 0.07406 -0.06122 0.08503 0.13139 0.07635 7 1PY 0.00922 0.00199 -0.11422 0.01261 0.17323 8 1PZ 0.01954 -0.01740 -0.01841 0.06991 0.02003 9 3 C 1S 0.18046 -0.25063 -0.39749 -0.11043 0.27690 10 1PX 0.06385 -0.00888 0.05174 0.14818 0.02914 11 1PY -0.04679 0.06062 -0.05797 0.01204 0.18092 12 1PZ 0.00785 0.00087 0.00241 0.08060 0.01141 13 4 C 1S 0.28230 -0.14360 -0.20831 0.25186 0.20641 14 1PX 0.01900 0.09726 0.08567 0.03623 -0.06459 15 1PY -0.08810 0.05439 -0.02934 -0.08461 0.06844 16 1PZ -0.04887 -0.01661 0.00566 0.09622 -0.06261 17 5 C 1S 0.21974 -0.17900 -0.07548 0.44144 -0.09916 18 1PX -0.02100 0.05273 0.02052 -0.02671 0.01938 19 1PY -0.00470 0.03896 -0.05314 -0.04923 0.12495 20 1PZ -0.10014 0.05902 0.01442 -0.05546 -0.00809 21 6 C 1S 0.19185 -0.22650 0.03467 0.32569 -0.27034 22 1PX 0.00324 0.02627 0.00760 0.05053 0.03506 23 1PY 0.08141 -0.06154 -0.03522 0.13572 -0.00523 24 1PZ -0.05935 0.06795 -0.05438 0.05996 0.03385 25 7 H 1S 0.05729 -0.10944 0.06949 -0.05322 -0.13534 26 8 H 1S 0.08820 -0.03345 -0.09781 0.09577 0.10456 27 9 H 1S 0.05919 -0.04568 -0.03120 0.16768 -0.03098 28 10 H 1S 0.04647 -0.06478 0.01606 0.11331 -0.11172 29 11 C 1S 0.05282 -0.11021 -0.32581 -0.15190 0.31628 30 1PX 0.02879 -0.03197 -0.06468 0.01050 0.08164 31 1PY -0.03309 0.05987 0.10812 0.05685 -0.05432 32 1PZ 0.00518 -0.00540 -0.01442 0.01594 0.01914 33 12 H 1S 0.01404 -0.03960 -0.12355 -0.08250 0.10208 34 13 C 1S 0.04097 -0.13484 -0.18230 -0.35936 -0.30144 35 1PX 0.03468 -0.07581 -0.05069 -0.09909 -0.09128 36 1PY 0.00746 -0.01699 -0.05134 -0.03618 0.02271 37 1PZ 0.00996 -0.02303 -0.02734 -0.02407 -0.02805 38 14 H 1S 0.01302 -0.04652 -0.05222 -0.13496 -0.13525 39 15 H 1S 0.01164 -0.04423 -0.08568 -0.14381 -0.09392 40 16 H 1S 0.01855 -0.03354 -0.11803 -0.04131 0.13791 41 17 S 1S 0.52261 0.27388 0.01952 -0.04697 0.11091 42 1PX 0.08329 0.28358 -0.07695 -0.04395 -0.16366 43 1PY -0.10770 -0.00343 -0.14189 0.07029 -0.05691 44 1PZ 0.16683 0.05743 -0.05579 0.06086 -0.00874 45 1D 0 -0.02317 -0.02165 -0.00838 0.01753 -0.00101 46 1D+1 0.01764 0.03893 0.00028 -0.01639 -0.01566 47 1D-1 0.00385 0.00048 -0.00076 0.00051 0.01256 48 1D+2 0.03951 0.04553 -0.02106 -0.00595 -0.02510 49 1D-2 0.00333 -0.01215 0.02174 -0.00749 0.01311 50 18 O 1S 0.39370 0.49901 -0.10823 -0.10953 -0.21248 51 1PX -0.22858 -0.20517 0.02717 0.02811 0.02800 52 1PY 0.01104 0.02718 -0.02793 0.00672 -0.01508 53 1PZ -0.05383 -0.07611 0.00412 0.02948 0.01723 54 19 O 1S 0.30222 -0.20409 0.59912 -0.29443 0.33213 55 1PX -0.00423 0.12772 -0.06059 0.04012 0.06341 56 1PY 0.10067 0.02795 0.02224 -0.01405 0.10099 57 1PZ 0.11695 -0.09058 0.11221 -0.01382 -0.01510 6 7 8 9 10 O O O O O Eigenvalues -- -0.90436 -0.86735 -0.80180 -0.78427 -0.71286 1 1 C 1S 0.29283 -0.28848 -0.08207 -0.18966 -0.09900 2 1PX 0.07886 0.10307 -0.06645 -0.00945 0.18840 3 1PY -0.08126 -0.01627 0.10094 0.16904 -0.10951 4 1PZ 0.05297 0.04197 0.22015 -0.08930 0.13374 5 2 C 1S -0.12494 -0.10443 0.13882 0.22592 -0.20154 6 1PX 0.15753 -0.24774 0.08051 0.08785 -0.09509 7 1PY 0.01062 0.03840 0.12885 0.22679 0.13874 8 1PZ 0.05341 -0.05082 0.06767 0.05688 0.02930 9 3 C 1S 0.11740 -0.10164 0.10418 0.23468 0.22385 10 1PX -0.14675 -0.18737 -0.07830 -0.05655 0.16069 11 1PY 0.16513 0.12671 -0.14471 -0.24231 0.06164 12 1PZ -0.02588 -0.02682 -0.09050 -0.01001 0.07143 13 4 C 1S -0.27642 -0.22358 -0.27484 -0.11314 0.12876 14 1PX -0.08626 0.05704 -0.04166 -0.16731 -0.20607 15 1PY 0.04265 -0.05869 -0.09538 -0.10479 0.14101 16 1PZ -0.00689 0.11289 -0.21472 0.10659 -0.12263 17 5 C 1S -0.10870 0.31959 -0.17884 0.16365 -0.22794 18 1PX -0.03159 0.02412 -0.05199 -0.03118 -0.09237 19 1PY -0.16085 -0.17511 -0.23454 -0.00444 -0.12051 20 1PZ 0.02987 0.09922 -0.03023 0.06474 -0.08705 21 6 C 1S 0.24733 0.24700 0.21681 -0.10073 0.25165 22 1PX -0.04007 0.11780 -0.02912 0.04020 -0.01290 23 1PY -0.09005 0.10019 -0.04749 0.15607 -0.19329 24 1PZ -0.07411 0.19262 0.01267 0.11003 0.00823 25 7 H 1S 0.14704 -0.13480 -0.11552 -0.16319 -0.03248 26 8 H 1S -0.11349 -0.09670 -0.22225 -0.11523 0.07215 27 9 H 1S -0.06124 0.17652 -0.14294 0.09854 -0.19452 28 10 H 1S 0.12950 0.13165 0.12288 -0.08546 0.21845 29 11 C 1S 0.37976 0.24366 -0.05579 -0.21311 -0.22153 30 1PX 0.01244 -0.06669 -0.01654 0.02796 0.19159 31 1PY -0.01920 0.01918 -0.07797 -0.16697 -0.16852 32 1PZ 0.00499 -0.01473 -0.02989 0.00414 0.05553 33 12 H 1S 0.16308 0.15454 -0.01640 -0.12145 -0.21812 34 13 C 1S -0.31380 0.27801 -0.15269 -0.18018 0.19335 35 1PX -0.02443 -0.06896 0.06569 0.11171 -0.22108 36 1PY -0.00471 0.03311 0.06339 0.10643 -0.00392 37 1PZ -0.00508 -0.01060 0.03678 0.04613 -0.04618 38 14 H 1S -0.13671 0.12213 -0.12076 -0.16559 0.14038 39 15 H 1S -0.13010 0.17304 -0.07913 -0.10097 0.18437 40 16 H 1S 0.16835 0.10815 -0.07557 -0.18205 -0.15619 41 17 S 1S -0.20615 -0.03167 0.33897 -0.31875 -0.13023 42 1PX 0.16887 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0.83069 29 11 C 1S 1.12111 30 1PX 1.11302 31 1PY 1.07411 32 1PZ 1.07629 33 12 H 1S 0.83486 34 13 C 1S 1.12098 35 1PX 1.04352 36 1PY 1.14182 37 1PZ 1.01449 38 14 H 1S 0.84101 39 15 H 1S 0.84057 40 16 H 1S 0.83819 41 17 S 1S 1.85310 42 1PX 0.73964 43 1PY 0.81719 44 1PZ 1.03862 45 1D 0 0.04857 46 1D+1 0.09432 47 1D-1 0.02510 48 1D+2 0.08310 49 1D-2 0.11287 50 18 O 1S 1.88292 51 1PX 1.34874 52 1PY 1.68101 53 1PZ 1.74691 54 19 O 1S 1.87957 55 1PX 1.57542 56 1PY 1.55171 57 1PZ 1.56593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047546 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422810 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269310 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818482 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830686 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384532 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834864 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.320798 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841010 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838188 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812523 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659578 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572626 Mulliken charges: 1 1 C 0.161629 2 C -0.047546 3 C 0.090249 4 C -0.422810 5 C -0.062043 6 C -0.269310 7 H 0.149299 8 H 0.181518 9 H 0.154394 10 H 0.169314 11 C -0.384532 12 H 0.165136 13 C -0.320798 14 H 0.158990 15 H 0.159427 16 H 0.161812 17 S 1.187477 18 O -0.659578 19 O -0.572626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310929 2 C -0.047546 3 C 0.090249 4 C -0.241293 5 C 0.092351 6 C -0.099996 11 C -0.057584 13 C -0.002382 17 S 1.187477 18 O -0.659578 19 O -0.572626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6587 Y= 1.1111 Z= 0.5404 Tot= 3.8617 N-N= 3.512238635312D+02 E-N=-6.304169264068D+02 KE=-3.450294162463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174853 -0.999088 2 O -1.113982 -0.984204 3 O -1.041103 -0.953605 4 O -1.010483 -0.991977 5 O -0.992859 -0.953119 6 O -0.904360 -0.877121 7 O -0.867350 -0.847404 8 O -0.801797 -0.734048 9 O -0.784270 -0.744151 10 O -0.712859 -0.711325 11 O -0.646232 -0.615874 12 O -0.640498 -0.560255 13 O -0.613001 -0.600436 14 O -0.600751 -0.537692 15 O -0.560677 -0.515130 16 O -0.549666 -0.451273 17 O -0.531217 -0.498875 18 O -0.525204 -0.499893 19 O -0.509963 -0.482514 20 O -0.484369 -0.402235 21 O -0.477799 -0.417420 22 O -0.474132 -0.393852 23 O -0.455975 -0.424268 24 O -0.436567 -0.417093 25 O -0.410829 -0.334250 26 O -0.400276 -0.294485 27 O -0.386262 -0.372162 28 O -0.366354 -0.359615 29 O -0.324328 -0.278105 30 V -0.011763 -0.278059 31 V -0.002853 -0.160258 32 V 0.013841 -0.209477 33 V 0.030749 -0.194124 34 V 0.046156 -0.141371 35 V 0.055574 -0.241814 36 V 0.111773 -0.210362 37 V 0.114576 -0.160295 38 V 0.126653 -0.216620 39 V 0.130982 -0.218866 40 V 0.135319 -0.214729 41 V 0.146387 -0.230385 42 V 0.184429 -0.243529 43 V 0.188376 -0.243514 44 V 0.194556 -0.178981 45 V 0.198100 -0.200312 46 V 0.202620 -0.147787 47 V 0.204975 -0.166188 48 V 0.205796 -0.227403 49 V 0.208983 -0.166555 50 V 0.211249 -0.218800 51 V 0.213806 -0.220580 52 V 0.215878 -0.261245 53 V 0.217671 -0.247190 54 V 0.226249 -0.246587 55 V 0.226799 -0.129170 56 V 0.231209 -0.117503 57 V 0.265761 -0.035429 Total kinetic energy from orbitals=-3.450294162463D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|JEF15|05-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.443198435,2.3051364737,0.155881 6195|C,0.5427942585,1.6145744454,-0.870563651|C,0.5830961364,0.1356717 154,-0.738145188|C,1.605785145,-0.3287635252,0.2662971626|C,2.90243850 41,0.3913459119,0.0888519498|C,2.8321870282,1.7315198315,0.0323336286| H,1.3911673574,3.4119226805,0.1404881907|H,1.7166706077,-1.4270047188, 0.3092641376|H,3.8172491414,-0.1887299091,0.0522483138|H,3.6719285805, 2.403789755,-0.0632283981|C,-0.199149794,-0.7126039021,-1.4112381023|H ,-0.9441239027,-0.3954151007,-2.1270728809|C,-0.1703970687,2.294882016 1,-1.7677995769|H,-0.1738618053,3.3744431323,-1.8311938721|H,-0.805531 0754,1.8261493825,-2.5072024431|H,-0.1502440554,-1.7859716404,-1.30412 9774|S,0.9283587755,0.3256317262,1.8943741404|O,1.9402864061,0.0552696 107,2.9062049342|O,0.9072869556,1.9645084152,1.4554557691||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0340879|RMSD=9.596e-009|RMSF=4.207e-005| Dipole=-0.5389382,-0.1533878,-1.4122227|PG=C01 [X(C8H8O2S1)]||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 11:15:11 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.443198435,2.3051364737,0.1558816195 C,0,0.5427942585,1.6145744454,-0.870563651 C,0,0.5830961364,0.1356717154,-0.738145188 C,0,1.605785145,-0.3287635252,0.2662971626 C,0,2.9024385041,0.3913459119,0.0888519498 C,0,2.8321870282,1.7315198315,0.0323336286 H,0,1.3911673574,3.4119226805,0.1404881907 H,0,1.7166706077,-1.4270047188,0.3092641376 H,0,3.8172491414,-0.1887299091,0.0522483138 H,0,3.6719285805,2.403789755,-0.0632283981 C,0,-0.199149794,-0.7126039021,-1.4112381023 H,0,-0.9441239027,-0.3954151007,-2.1270728809 C,0,-0.1703970687,2.2948820161,-1.7677995769 H,0,-0.1738618053,3.3744431323,-1.8311938721 H,0,-0.8055310754,1.8261493825,-2.5072024431 H,0,-0.1502440554,-1.7859716404,-1.304129774 S,0,0.9283587755,0.3256317262,1.8943741404 O,0,1.9402864061,0.0552696107,2.9062049342 O,0,0.9072869556,1.9645084152,1.4554557691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1081 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4464 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4854 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3329 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5068 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4938 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.8809 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3432 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6968 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.3861 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.4455 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 106.1657 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.966 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 108.9859 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 103.3147 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9369 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 122.419 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 125.6424 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6266 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 124.8501 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.5194 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.1846 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 113.6087 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 103.0216 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.3758 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 104.3436 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 110.3882 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.1413 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.5985 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 125.2203 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1061 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 119.1259 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.7439 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 123.4364 calculate D2E/DX2 analytically ! ! A26 A(3,11,16) 123.691 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 112.8712 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 123.4158 calculate D2E/DX2 analytically ! ! A29 A(2,13,15) 123.5878 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 112.9963 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 106.6513 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 96.6965 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5718 calculate D2E/DX2 analytically ! ! A34 A(1,19,17) 117.083 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 54.2492 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -125.2938 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9827 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 4.4743 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -62.7064 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 117.7506 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -52.33 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 129.3538 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 178.1911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.1251 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 62.7973 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -115.5189 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 63.4793 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -53.074 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) -175.7656 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -6.1997 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 173.0936 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) 173.3256 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,11) -7.3811 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -0.6035 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) 179.4245 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,14) 179.9181 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -0.0539 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -45.2378 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -174.5671 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 66.0058 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,5) 135.45 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) 6.1207 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,17) -113.3064 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,12) 0.1205 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,16) 179.6604 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 179.3469 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,16) -1.1132 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 50.6892 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -131.488 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) -179.8582 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) -2.0353 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) -59.708 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,9) 118.1148 calculate D2E/DX2 analytically ! ! D40 D(3,4,17,18) -173.4818 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,19) -58.5516 calculate D2E/DX2 analytically ! ! D42 D(5,4,17,18) -57.2513 calculate D2E/DX2 analytically ! ! D43 D(5,4,17,19) 57.6788 calculate D2E/DX2 analytically ! ! D44 D(8,4,17,18) 64.8848 calculate D2E/DX2 analytically ! ! D45 D(8,4,17,19) 179.8149 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -0.085 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 178.1027 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) -177.745 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) 0.4426 calculate D2E/DX2 analytically ! ! D50 D(4,17,19,1) -3.8198 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,1) 107.0757 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443198 2.305136 0.155882 2 6 0 0.542794 1.614574 -0.870564 3 6 0 0.583096 0.135672 -0.738145 4 6 0 1.605785 -0.328764 0.266297 5 6 0 2.902439 0.391346 0.088852 6 6 0 2.832187 1.731520 0.032334 7 1 0 1.391167 3.411923 0.140488 8 1 0 1.716671 -1.427005 0.309264 9 1 0 3.817249 -0.188730 0.052248 10 1 0 3.671929 2.403790 -0.063228 11 6 0 -0.199150 -0.712604 -1.411238 12 1 0 -0.944124 -0.395415 -2.127073 13 6 0 -0.170397 2.294882 -1.767800 14 1 0 -0.173862 3.374443 -1.831194 15 1 0 -0.805531 1.826149 -2.507202 16 1 0 -0.150244 -1.785972 -1.304130 17 16 0 0.928359 0.325632 1.894374 18 8 0 1.940286 0.055270 2.906205 19 8 0 0.907287 1.964508 1.455456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530096 0.000000 3 C 2.499127 1.485366 0.000000 4 C 2.641222 2.489772 1.506817 0.000000 5 C 2.407586 2.825719 2.475610 1.493772 0.000000 6 C 1.507843 2.463781 2.863351 2.409060 1.343204 7 H 1.108115 2.229893 3.486947 3.748949 3.377942 8 H 3.745289 3.467158 2.196364 1.104661 2.181978 9 H 3.444739 3.850395 3.345101 2.226207 1.083839 10 H 2.241647 3.326580 3.891113 3.441567 2.159901 11 C 3.776232 2.501713 1.335865 2.493842 3.617848 12 H 4.266634 2.798178 2.131566 3.497813 4.508365 13 C 2.510845 1.332851 2.508013 3.765088 4.063610 14 H 2.776107 2.129212 3.501054 4.613063 4.695644 15 H 3.518271 2.131040 2.813461 4.260328 4.748389 16 H 4.626863 3.497427 2.133270 2.770078 3.999998 17 S 2.684372 3.074884 2.661851 1.880897 2.676045 18 O 3.587935 4.318379 3.889694 2.688584 2.996024 19 O 1.446417 2.380268 2.874305 2.676022 2.884974 6 7 8 9 10 6 C 0.000000 7 H 2.216301 0.000000 8 H 3.361152 4.852799 0.000000 9 H 2.158264 4.342621 2.451900 0.000000 10 H 1.079928 2.501940 4.317033 2.599156 0.000000 11 C 4.152908 4.684942 2.672240 4.306704 5.149203 12 H 4.842253 5.009116 3.752298 5.240499 5.779528 13 C 3.545894 2.706996 4.661294 5.038077 4.204865 14 H 3.899777 2.517588 5.586553 5.672083 4.342577 15 H 4.437476 3.788196 4.987685 5.655141 5.133646 16 H 4.801435 5.610791 2.493445 4.486864 5.805423 17 S 3.011358 3.579874 2.491133 3.464633 3.959561 18 O 3.444479 4.383816 2.998540 3.424557 4.163132 19 O 2.405161 2.014519 3.670316 3.882436 3.184747 11 12 13 14 15 11 C 0.000000 12 H 1.080747 0.000000 13 C 3.028685 2.822309 0.000000 14 H 4.108644 3.859103 1.081426 0.000000 15 H 2.830919 2.258109 1.081583 1.803665 0.000000 16 H 1.079807 1.800313 4.107160 5.187315 3.863186 17 S 3.643663 4.494234 4.300782 4.938623 4.963044 18 O 4.879255 5.818662 5.596174 6.158692 6.323014 19 O 4.075422 4.672416 3.414663 3.736156 4.319207 16 17 18 19 16 H 0.000000 17 S 3.981542 0.000000 18 O 5.048505 1.456329 0.000000 19 O 4.774912 1.696765 2.610930 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 -0.401616 -1.457443 -0.054896 2 6 0 -1.526201 -0.428254 -0.186320 3 6 0 -1.070681 0.939951 0.169811 4 6 0 0.334534 0.959971 0.713380 5 6 0 0.540712 -0.127208 1.716817 6 6 0 0.170855 -1.361281 1.336729 7 1 0 -0.676828 -2.481144 -0.377718 8 1 0 0.656050 1.954112 1.071970 9 1 0 1.001557 0.122869 2.665389 10 1 0 0.276834 -2.260815 1.924821 11 6 0 -1.799167 2.049828 0.021440 12 1 0 -2.804098 2.053827 -0.376193 13 6 0 -2.758706 -0.761531 -0.568878 14 1 0 -3.051205 -1.771516 -0.821579 15 1 0 -3.569637 -0.051592 -0.659422 16 1 0 -1.450878 3.035520 0.291791 17 16 0 1.368742 0.430975 -0.765927 18 8 0 2.734016 0.271195 -0.284896 19 8 0 0.613477 -1.068827 -1.009194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648782 0.9800967 0.8639024 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.758943567213 -2.754167856456 -0.103737495896 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 -2.884101593906 -0.809283290274 -0.352094456000 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 -2.023294425949 1.776249187686 0.320896405266 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 0.632177087091 1.814083140646 1.348093018413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.021797429284 -0.240389028059 3.244313248103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.322870053545 -2.572448473890 2.526052004028 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 H7 Shell 7 S 6 bf 25 - 25 -1.279019109892 -4.688682419729 -0.713783749134 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 H8 Shell 8 S 6 bf 26 - 26 1.239754340170 3.692737208031 2.025729801567 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.892669176471 0.232188383059 5.036854831349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.523140612583 -4.272320732698 3.637385400581 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 C11 Shell 11 SP 6 bf 29 - 32 -3.399932706849 3.873614465101 0.040515187924 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 33 - 33 -5.298977410904 3.881169996079 -0.710902123712 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 C13 Shell 13 SP 6 bf 34 - 37 -5.213198507350 -1.439085772051 -1.075023619715 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 H14 Shell 14 S 6 bf 38 - 38 -5.765941751207 -3.347680539684 -1.552559714043 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 H15 Shell 15 S 6 bf 39 - 39 -6.745636404780 -0.097494148712 -1.246127534905 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 H16 Shell 16 S 6 bf 40 - 40 -2.741762453224 5.736301335584 0.551404448938 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 S17 Shell 17 SPD 6 bf 41 - 49 2.586547937826 0.814424858533 -1.447392501074 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 O18 Shell 18 SP 6 bf 50 - 53 5.166542300833 0.512483338361 -0.538374821150 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 O19 Shell 19 SP 6 bf 54 - 57 1.159303122123 -2.019789720195 -1.907101065875 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 351.2238635312 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: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879315178E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.27D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17485 -1.11398 -1.04110 -1.01048 -0.99286 Alpha occ. eigenvalues -- -0.90436 -0.86735 -0.80180 -0.78427 -0.71286 Alpha occ. eigenvalues -- -0.64623 -0.64050 -0.61300 -0.60075 -0.56068 Alpha occ. eigenvalues -- -0.54967 -0.53122 -0.52520 -0.50996 -0.48437 Alpha occ. eigenvalues -- -0.47780 -0.47413 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40028 -0.38626 -0.36635 -0.32433 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01384 0.03075 0.04616 Alpha virt. eigenvalues -- 0.05557 0.11177 0.11458 0.12665 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14639 0.18443 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22680 0.23121 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11398 -1.04110 -1.01048 -0.99286 1 1 C 1S 0.22291 -0.32562 0.17580 -0.07208 -0.27421 2 1PX 0.05919 -0.01486 0.15996 0.05483 0.11655 3 1PY 0.08895 -0.07993 0.00105 -0.02279 0.02586 4 1PZ 0.00380 0.00129 -0.10532 0.16042 -0.10190 5 2 C 1S 0.15931 -0.29655 -0.21386 -0.32531 -0.26874 6 1PX 0.07406 -0.06122 0.08503 0.13139 0.07635 7 1PY 0.00922 0.00199 -0.11422 0.01261 0.17323 8 1PZ 0.01954 -0.01740 -0.01841 0.06991 0.02003 9 3 C 1S 0.18046 -0.25063 -0.39749 -0.11043 0.27690 10 1PX 0.06385 -0.00888 0.05174 0.14818 0.02914 11 1PY -0.04679 0.06062 -0.05797 0.01204 0.18092 12 1PZ 0.00785 0.00087 0.00241 0.08060 0.01141 13 4 C 1S 0.28230 -0.14360 -0.20831 0.25186 0.20641 14 1PX 0.01900 0.09726 0.08567 0.03623 -0.06459 15 1PY -0.08810 0.05439 -0.02934 -0.08461 0.06844 16 1PZ -0.04887 -0.01661 0.00566 0.09622 -0.06261 17 5 C 1S 0.21974 -0.17900 -0.07548 0.44144 -0.09916 18 1PX -0.02100 0.05273 0.02052 -0.02671 0.01938 19 1PY -0.00470 0.03896 -0.05314 -0.04923 0.12495 20 1PZ -0.10014 0.05902 0.01442 -0.05546 -0.00809 21 6 C 1S 0.19185 -0.22650 0.03467 0.32569 -0.27034 22 1PX 0.00324 0.02627 0.00760 0.05053 0.03506 23 1PY 0.08141 -0.06154 -0.03522 0.13572 -0.00523 24 1PZ -0.05935 0.06795 -0.05438 0.05996 0.03385 25 7 H 1S 0.05729 -0.10944 0.06949 -0.05322 -0.13534 26 8 H 1S 0.08820 -0.03345 -0.09781 0.09577 0.10456 27 9 H 1S 0.05919 -0.04568 -0.03120 0.16768 -0.03098 28 10 H 1S 0.04647 -0.06478 0.01606 0.11331 -0.11172 29 11 C 1S 0.05282 -0.11021 -0.32581 -0.15190 0.31628 30 1PX 0.02879 -0.03197 -0.06468 0.01050 0.08164 31 1PY -0.03309 0.05987 0.10812 0.05685 -0.05432 32 1PZ 0.00518 -0.00540 -0.01442 0.01594 0.01914 33 12 H 1S 0.01404 -0.03960 -0.12355 -0.08250 0.10208 34 13 C 1S 0.04097 -0.13484 -0.18230 -0.35936 -0.30144 35 1PX 0.03468 -0.07581 -0.05069 -0.09909 -0.09128 36 1PY 0.00746 -0.01699 -0.05134 -0.03618 0.02271 37 1PZ 0.00996 -0.02303 -0.02734 -0.02407 -0.02805 38 14 H 1S 0.01302 -0.04652 -0.05222 -0.13496 -0.13525 39 15 H 1S 0.01164 -0.04423 -0.08568 -0.14381 -0.09392 40 16 H 1S 0.01855 -0.03354 -0.11803 -0.04131 0.13791 41 17 S 1S 0.52261 0.27388 0.01952 -0.04697 0.11091 42 1PX 0.08329 0.28358 -0.07695 -0.04395 -0.16366 43 1PY -0.10770 -0.00343 -0.14189 0.07029 -0.05691 44 1PZ 0.16683 0.05743 -0.05579 0.06086 -0.00874 45 1D 0 -0.02317 -0.02165 -0.00838 0.01753 -0.00101 46 1D+1 0.01764 0.03893 0.00028 -0.01639 -0.01566 47 1D-1 0.00385 0.00048 -0.00076 0.00051 0.01256 48 1D+2 0.03951 0.04553 -0.02106 -0.00595 -0.02510 49 1D-2 0.00333 -0.01215 0.02174 -0.00749 0.01311 50 18 O 1S 0.39370 0.49901 -0.10823 -0.10953 -0.21248 51 1PX -0.22858 -0.20517 0.02717 0.02811 0.02800 52 1PY 0.01104 0.02718 -0.02793 0.00672 -0.01508 53 1PZ -0.05383 -0.07611 0.00412 0.02948 0.01723 54 19 O 1S 0.30222 -0.20409 0.59912 -0.29443 0.33213 55 1PX -0.00423 0.12772 -0.06059 0.04012 0.06341 56 1PY 0.10067 0.02795 0.02224 -0.01405 0.10099 57 1PZ 0.11695 -0.09058 0.11221 -0.01382 -0.01510 6 7 8 9 10 O O O O O Eigenvalues -- -0.90436 -0.86735 -0.80180 -0.78427 -0.71286 1 1 C 1S 0.29283 -0.28848 -0.08207 -0.18966 -0.09900 2 1PX 0.07886 0.10307 -0.06645 -0.00945 0.18840 3 1PY -0.08126 -0.01627 0.10094 0.16904 -0.10951 4 1PZ 0.05297 0.04197 0.22015 -0.08930 0.13374 5 2 C 1S -0.12494 -0.10443 0.13882 0.22592 -0.20154 6 1PX 0.15753 -0.24774 0.08051 0.08785 -0.09509 7 1PY 0.01062 0.03840 0.12885 0.22679 0.13874 8 1PZ 0.05341 -0.05082 0.06767 0.05688 0.02930 9 3 C 1S 0.11740 -0.10164 0.10418 0.23468 0.22385 10 1PX -0.14675 -0.18737 -0.07830 -0.05655 0.16069 11 1PY 0.16513 0.12671 -0.14471 -0.24231 0.06164 12 1PZ -0.02588 -0.02682 -0.09050 -0.01001 0.07143 13 4 C 1S -0.27642 -0.22358 -0.27484 -0.11314 0.12876 14 1PX -0.08626 0.05704 -0.04166 -0.16731 -0.20607 15 1PY 0.04265 -0.05869 -0.09538 -0.10479 0.14101 16 1PZ -0.00689 0.11289 -0.21472 0.10659 -0.12263 17 5 C 1S -0.10870 0.31959 -0.17884 0.16365 -0.22794 18 1PX -0.03159 0.02412 -0.05199 -0.03118 -0.09237 19 1PY -0.16085 -0.17511 -0.23454 -0.00444 -0.12051 20 1PZ 0.02987 0.09922 -0.03023 0.06474 -0.08705 21 6 C 1S 0.24733 0.24700 0.21681 -0.10073 0.25165 22 1PX -0.04007 0.11780 -0.02912 0.04020 -0.01290 23 1PY -0.09005 0.10019 -0.04749 0.15607 -0.19329 24 1PZ -0.07411 0.19262 0.01267 0.11003 0.00823 25 7 H 1S 0.14704 -0.13480 -0.11552 -0.16319 -0.03248 26 8 H 1S -0.11349 -0.09670 -0.22225 -0.11523 0.07215 27 9 H 1S -0.06124 0.17652 -0.14294 0.09854 -0.19452 28 10 H 1S 0.12950 0.13165 0.12288 -0.08546 0.21845 29 11 C 1S 0.37976 0.24366 -0.05579 -0.21311 -0.22153 30 1PX 0.01244 -0.06669 -0.01654 0.02796 0.19159 31 1PY -0.01920 0.01918 -0.07797 -0.16697 -0.16852 32 1PZ 0.00499 -0.01473 -0.02989 0.00414 0.05553 33 12 H 1S 0.16308 0.15454 -0.01640 -0.12145 -0.21812 34 13 C 1S -0.31380 0.27801 -0.15269 -0.18018 0.19335 35 1PX -0.02443 -0.06896 0.06569 0.11171 -0.22108 36 1PY -0.00471 0.03311 0.06339 0.10643 -0.00392 37 1PZ -0.00508 -0.01060 0.03678 0.04613 -0.04618 38 14 H 1S -0.13671 0.12213 -0.12076 -0.16559 0.14038 39 15 H 1S -0.13010 0.17304 -0.07913 -0.10097 0.18437 40 16 H 1S 0.16835 0.10815 -0.07557 -0.18205 -0.15619 41 17 S 1S -0.20615 -0.03167 0.33897 -0.31875 -0.13023 42 1PX 0.16887 0.03482 -0.10887 0.10084 0.00106 43 1PY 0.01838 -0.13266 -0.11668 -0.06653 0.01462 44 1PZ -0.03880 -0.08164 -0.07731 -0.07579 -0.00491 45 1D 0 -0.01037 -0.01009 -0.01473 -0.01360 -0.00690 46 1D+1 0.02122 0.01481 -0.00219 0.01819 -0.00639 47 1D-1 -0.01632 0.00042 0.00561 -0.00819 0.00363 48 1D+2 0.02564 -0.01901 -0.02354 0.01423 0.00062 49 1D-2 -0.01057 0.01611 0.02069 0.00412 -0.00956 50 18 O 1S 0.27971 0.00280 -0.28137 0.32048 0.14392 51 1PX 0.01293 0.00867 -0.08982 0.11368 0.08411 52 1PY 0.00531 -0.03295 -0.03140 -0.02767 -0.00515 53 1PZ -0.02134 -0.01559 -0.04901 0.00222 0.01446 54 19 O 1S -0.02158 0.25510 -0.15799 0.17986 0.10759 55 1PX -0.11524 0.15466 0.21124 -0.02744 0.07183 56 1PY -0.16603 0.06507 0.29360 -0.04059 -0.08611 57 1PZ 0.07877 -0.06871 -0.03679 -0.06880 -0.00400 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64050 -0.61300 -0.60075 -0.56068 1 1 C 1S -0.00123 -0.01536 -0.11529 0.14884 -0.06310 2 1PX -0.25046 -0.19345 0.13691 0.00321 0.13984 3 1PY -0.17588 0.15820 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0.00000 1.01449 38 14 H 1S 0.00000 0.00000 0.84101 39 15 H 1S 0.00000 0.00000 0.00000 0.84057 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83819 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85310 42 1PX 0.00000 0.73965 43 1PY 0.00000 0.00000 0.81719 44 1PZ 0.00000 0.00000 0.00000 1.03862 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04857 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09432 47 1D-1 0.00000 0.02510 48 1D+2 0.00000 0.00000 0.08310 49 1D-2 0.00000 0.00000 0.00000 0.11287 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88292 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.34874 52 1PY 0.00000 1.68101 53 1PZ 0.00000 0.00000 1.74691 54 19 O 1S 0.00000 0.00000 0.00000 1.87957 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57542 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.55171 57 1PZ 0.00000 1.56593 Gross orbital populations: 1 1 1 C 1S 1.09975 2 1PX 0.84767 3 1PY 1.01803 4 1PZ 0.87292 5 2 C 1S 1.11195 6 1PX 0.97885 7 1PY 0.97448 8 1PZ 0.98227 9 3 C 1S 1.08867 10 1PX 0.92470 11 1PY 0.94867 12 1PZ 0.94772 13 4 C 1S 1.13461 14 1PX 1.06557 15 1PY 1.11642 16 1PZ 1.10621 17 5 C 1S 1.11026 18 1PX 0.97525 19 1PY 0.95442 20 1PZ 1.02212 21 6 C 1S 1.12568 22 1PX 1.05464 23 1PY 1.05702 24 1PZ 1.03196 25 7 H 1S 0.85070 26 8 H 1S 0.81848 27 9 H 1S 0.84561 28 10 H 1S 0.83069 29 11 C 1S 1.12111 30 1PX 1.11302 31 1PY 1.07411 32 1PZ 1.07629 33 12 H 1S 0.83486 34 13 C 1S 1.12098 35 1PX 1.04352 36 1PY 1.14182 37 1PZ 1.01449 38 14 H 1S 0.84101 39 15 H 1S 0.84057 40 16 H 1S 0.83819 41 17 S 1S 1.85310 42 1PX 0.73965 43 1PY 0.81719 44 1PZ 1.03862 45 1D 0 0.04857 46 1D+1 0.09432 47 1D-1 0.02510 48 1D+2 0.08310 49 1D-2 0.11287 50 18 O 1S 1.88292 51 1PX 1.34874 52 1PY 1.68101 53 1PZ 1.74691 54 19 O 1S 1.87957 55 1PX 1.57542 56 1PY 1.55171 57 1PZ 1.56593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047546 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909752 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422810 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269310 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818482 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830686 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384532 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834864 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.320798 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841010 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838188 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812523 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659578 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572626 Mulliken charges: 1 1 C 0.161629 2 C -0.047546 3 C 0.090248 4 C -0.422810 5 C -0.062043 6 C -0.269310 7 H 0.149299 8 H 0.181518 9 H 0.154394 10 H 0.169314 11 C -0.384532 12 H 0.165136 13 C -0.320798 14 H 0.158990 15 H 0.159427 16 H 0.161812 17 S 1.187477 18 O -0.659578 19 O -0.572626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310929 2 C -0.047546 3 C 0.090248 4 C -0.241293 5 C 0.092351 6 C -0.099996 11 C -0.057584 13 C -0.002382 17 S 1.187477 18 O -0.659578 19 O -0.572626 APT charges: 1 1 C 0.368170 2 C -0.057944 3 C 0.227578 4 C -0.587307 5 C 0.005150 6 C -0.387722 7 H 0.105465 8 H 0.174026 9 H 0.172489 10 H 0.204259 11 C -0.514731 12 H 0.186292 13 C -0.411176 14 H 0.206521 15 H 0.174689 16 H 0.210540 17 S 1.476429 18 O -0.775240 19 O -0.777476 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473634 2 C -0.057944 3 C 0.227578 4 C -0.413280 5 C 0.177640 6 C -0.183463 11 C -0.117899 13 C -0.029966 17 S 1.476429 18 O -0.775240 19 O -0.777476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6587 Y= 1.1111 Z= 0.5404 Tot= 3.8617 N-N= 3.512238635312D+02 E-N=-6.304169264709D+02 KE=-3.450294162275D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174853 -0.999088 2 O -1.113982 -0.984204 3 O -1.041103 -0.953605 4 O -1.010483 -0.991977 5 O -0.992859 -0.953119 6 O -0.904360 -0.877121 7 O -0.867350 -0.847404 8 O -0.801797 -0.734048 9 O -0.784270 -0.744151 10 O -0.712859 -0.711325 11 O -0.646232 -0.615874 12 O -0.640498 -0.560255 13 O -0.613001 -0.600436 14 O -0.600751 -0.537692 15 O -0.560677 -0.515130 16 O -0.549666 -0.451273 17 O -0.531217 -0.498875 18 O -0.525204 -0.499893 19 O -0.509963 -0.482514 20 O -0.484369 -0.402235 21 O -0.477799 -0.417420 22 O -0.474132 -0.393852 23 O -0.455975 -0.424268 24 O -0.436567 -0.417093 25 O -0.410829 -0.334250 26 O -0.400276 -0.294485 27 O -0.386262 -0.372162 28 O -0.366354 -0.359615 29 O -0.324328 -0.278105 30 V -0.011763 -0.278059 31 V -0.002853 -0.160258 32 V 0.013841 -0.209477 33 V 0.030749 -0.194124 34 V 0.046156 -0.141371 35 V 0.055574 -0.241814 36 V 0.111773 -0.210362 37 V 0.114576 -0.160295 38 V 0.126653 -0.216620 39 V 0.130982 -0.218866 40 V 0.135319 -0.214729 41 V 0.146387 -0.230385 42 V 0.184429 -0.243529 43 V 0.188376 -0.243514 44 V 0.194556 -0.178981 45 V 0.198100 -0.200312 46 V 0.202620 -0.147787 47 V 0.204975 -0.166188 48 V 0.205796 -0.227403 49 V 0.208983 -0.166554 50 V 0.211249 -0.218800 51 V 0.213806 -0.220580 52 V 0.215878 -0.261245 53 V 0.217671 -0.247190 54 V 0.226249 -0.246588 55 V 0.226799 -0.129170 56 V 0.231209 -0.117503 57 V 0.265761 -0.035429 Total kinetic energy from orbitals=-3.450294162275D+01 Exact polarizability: 118.126 7.070 107.605 5.884 8.029 57.168 Approx polarizability: 88.048 8.813 85.187 7.786 8.354 44.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8079 -1.4527 -0.1700 0.0895 0.2124 1.5906 Low frequencies --- 61.3716 114.7160 173.0832 Diagonal vibrational polarizability: 21.1128003 26.0213499 22.2805228 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 -- 61.3715 114.7160 173.0832 Red. masses -- 3.9463 6.6717 5.4197 Frc consts -- 0.0088 0.0517 0.0957 IR Inten -- 0.3069 3.4109 5.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.09 0.03 0.06 -0.04 0.03 0.00 0.10 2 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 3 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 4 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 5 6 0.03 0.07 0.02 0.03 0.16 -0.10 0.13 0.01 0.06 6 6 -0.02 0.06 0.09 0.09 0.13 -0.07 0.20 0.00 0.03 7 1 -0.03 -0.02 0.16 0.07 0.03 0.00 0.06 -0.01 0.12 8 1 0.06 0.03 -0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 9 1 0.04 0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 10 1 -0.04 0.09 0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 11 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 13 6 0.10 0.06 -0.30 -0.02 -0.07 0.06 0.10 -0.02 -0.21 14 1 0.13 0.07 -0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 15 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 16 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 17 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 18 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 19 8 0.02 -0.10 0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 4 5 6 A A A Frequencies -- 217.1089 288.5103 300.3538 Red. masses -- 6.8355 8.0753 3.0497 Frc consts -- 0.1898 0.3960 0.1621 IR Inten -- 19.7913 10.7539 1.9898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 -0.01 0.01 0.03 2 6 -0.04 0.00 0.07 0.18 0.08 -0.10 -0.04 -0.01 0.02 3 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 -0.02 -0.01 4 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 0.03 -0.03 -0.04 5 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 -0.06 0.02 0.03 6 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 -0.08 0.02 0.05 7 1 -0.13 -0.03 0.10 0.01 0.00 -0.03 0.04 0.00 0.03 8 1 0.05 -0.02 -0.10 0.08 0.01 0.03 0.05 -0.03 -0.06 9 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 -0.15 0.06 0.07 10 1 0.36 -0.04 -0.09 0.13 -0.01 -0.10 -0.20 0.04 0.10 11 6 0.06 0.03 -0.05 0.12 0.19 0.07 0.19 0.11 0.08 12 1 0.06 0.07 -0.04 0.15 0.35 -0.01 0.16 0.34 0.16 13 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 0.04 -0.25 -0.04 14 1 -0.09 0.13 -0.13 0.23 -0.10 0.16 0.27 -0.33 0.01 15 1 0.04 0.17 -0.15 0.06 -0.15 0.22 -0.09 -0.42 -0.16 16 1 0.13 0.03 -0.12 0.20 0.11 0.26 0.41 0.03 0.10 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 0.02 -0.01 -0.03 18 8 -0.11 0.30 0.34 -0.29 -0.11 0.15 0.01 0.05 0.02 19 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 -0.12 0.09 -0.07 7 8 9 A A A Frequencies -- 349.0125 362.3367 394.3690 Red. masses -- 3.9282 4.6314 2.7060 Frc consts -- 0.2819 0.3583 0.2480 IR Inten -- 8.4670 12.1656 5.3255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 2 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 3 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 4 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 5 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 6 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 7 1 -0.09 0.05 -0.06 -0.20 0.10 -0.01 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 9 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 10 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 11 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 13 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 14 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 15 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 16 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 17 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 19 8 0.11 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 10 11 12 A A A Frequencies -- 445.6303 470.3957 529.7252 Red. masses -- 3.3185 3.8485 3.1592 Frc consts -- 0.3883 0.5017 0.5223 IR Inten -- 15.1899 4.2947 20.8741 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 2 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 4 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 5 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 7 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 13 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 14 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 15 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 16 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 19 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 13 14 15 A A A Frequencies -- 559.9909 609.6015 615.4505 Red. masses -- 2.6928 2.2185 1.5966 Frc consts -- 0.4975 0.4857 0.3563 IR Inten -- 8.0479 10.6506 7.1666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 2 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 3 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 4 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 5 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 6 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 9 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 10 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 11 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 12 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 13 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.49 15 1 -0.18 -0.19 -0.17 0.05 0.07 -0.39 0.15 0.08 -0.60 16 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 17 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 18 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 19 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 17 18 A A A Frequencies -- 629.6057 699.5723 752.7884 Red. masses -- 2.6929 3.4301 4.6452 Frc consts -- 0.6289 0.9891 1.5510 IR Inten -- 58.4767 41.8928 4.2549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 2 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 3 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 5 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 -0.01 0.05 6 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.06 0.05 -0.11 8 1 0.02 -0.06 -0.02 -0.25 0.13 0.34 -0.19 0.05 0.26 9 1 -0.12 0.09 0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 10 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.06 0.06 13 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 14 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 15 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 16 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 8 -0.12 -0.20 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6538 841.1333 860.3414 Red. masses -- 2.2673 3.9839 1.9098 Frc consts -- 0.8975 1.6607 0.8329 IR Inten -- 11.3614 4.9102 7.4061 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 2 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 5 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 -0.08 0.03 0.03 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 11 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 13 6 -0.13 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 14 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 15 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 16 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 22 23 24 A A A Frequencies -- 930.0888 947.7718 965.4274 Red. masses -- 1.7857 1.5815 1.5876 Frc consts -- 0.9101 0.8370 0.8718 IR Inten -- 7.6719 4.3863 1.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 2 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 4 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 5 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 6 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 7 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.03 0.02 0.01 8 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 10 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.21 0.01 13 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 14 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 15 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 16 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 1027.6010 1030.3225 1041.7986 Red. masses -- 3.5178 1.3599 1.3571 Frc consts -- 2.1886 0.8506 0.8678 IR Inten -- 104.3964 35.5431 108.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 2 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 3 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 4 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.07 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 10 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 12 1 -0.01 -0.11 0.06 0.24 0.08 -0.61 0.07 0.03 -0.19 13 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 14 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 15 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.09 -0.63 16 1 -0.15 0.06 0.07 0.24 0.08 -0.60 0.07 0.03 -0.19 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4812 1076.7030 1086.2854 Red. masses -- 1.7466 4.2956 1.6020 Frc consts -- 1.1771 2.9341 1.1138 IR Inten -- 36.4937 180.9366 52.9863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 2 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 3 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 4 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 5 6 -0.05 0.00 -0.09 -0.03 0.03 -0.02 -0.02 0.03 -0.02 6 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 7 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 10 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 13 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 14 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 15 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 16 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 19 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.5161 1146.6502 1192.6368 Red. masses -- 1.7674 1.1694 1.2261 Frc consts -- 1.2958 0.9059 1.0275 IR Inten -- 89.2526 1.9916 3.2713 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 2 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 5 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.00 0.01 0.00 0.00 0.05 0.01 -0.01 0.05 0.01 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.09 0.04 16 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 34 35 36 A A A Frequencies -- 1198.2821 1230.0090 1262.9914 Red. masses -- 1.9625 2.0889 1.8198 Frc consts -- 1.6602 1.8620 1.7103 IR Inten -- 21.2183 8.1022 42.5934 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 2 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 3 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 5 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 -0.05 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 13 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 14 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 15 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 16 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.3435 1313.5823 1330.6533 Red. masses -- 2.1539 2.4734 1.2067 Frc consts -- 2.1823 2.5146 1.2589 IR Inten -- 13.0923 8.2578 18.7172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 2 6 0.04 -0.08 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 3 6 0.10 0.06 0.05 -0.15 -0.10 -0.07 0.06 -0.01 0.02 4 6 -0.03 -0.10 0.02 0.10 -0.04 0.10 -0.05 0.02 -0.04 5 6 -0.02 0.13 -0.11 -0.02 0.10 -0.08 0.01 -0.01 0.02 6 6 0.07 0.03 0.15 0.04 0.01 0.10 -0.01 0.00 -0.01 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 -0.16 0.01 -0.06 0.11 -0.03 0.02 0.07 -0.05 0.06 9 1 -0.07 -0.62 0.14 -0.01 -0.16 0.01 0.00 -0.04 0.02 10 1 -0.19 -0.28 -0.34 -0.16 -0.27 -0.34 0.01 0.02 0.02 11 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 12 1 -0.02 0.30 0.04 0.00 -0.24 -0.02 0.01 0.57 0.08 13 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 14 1 -0.17 0.06 -0.03 0.34 -0.12 0.07 0.39 -0.16 0.08 15 1 -0.17 -0.22 -0.10 0.38 0.46 0.18 0.24 0.33 0.12 16 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1940 1734.1648 1790.8575 Red. masses -- 1.4342 8.5868 9.7849 Frc consts -- 1.5404 15.2147 18.4897 IR Inten -- 48.4191 12.5788 9.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 2 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.23 0.00 0.07 3 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 5 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 10 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 12 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 13 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.04 -0.06 14 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 15 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 16 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1805.1298 2706.0015 2719.8888 Red. masses -- 9.9153 1.0677 1.0705 Frc consts -- 19.0359 4.6063 4.6661 IR Inten -- 0.7716 56.6371 41.8893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 2 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 12 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 13 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 15 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 16 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7777 2728.9226 2756.3751 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7831 4.7974 4.8030 IR Inten -- 85.8274 70.6399 107.4290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.02 -0.09 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.21 11 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 13 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 15 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 16 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2773.3373 2781.2620 2789.7619 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8985 4.8100 4.8372 IR Inten -- 153.5337 176.3712 145.1880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 9 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 11 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 12 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 13 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 14 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 15 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 16 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1084.007931841.390932089.05682 X 0.99940 -0.01032 0.03313 Y 0.01007 0.99992 0.00784 Z -0.03321 -0.00751 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07990 0.04704 0.04146 Rotational constants (GHZ): 1.66488 0.98010 0.86390 Zero-point vibrational energy 353087.2 (Joules/Mol) 84.38986 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.30 165.05 249.03 312.37 415.10 (Kelvin) 432.14 502.15 521.32 567.41 641.16 676.79 762.16 805.70 877.08 885.49 905.86 1006.53 1083.09 1179.30 1210.20 1237.84 1338.19 1363.63 1389.03 1478.49 1482.40 1498.91 1538.74 1549.13 1562.92 1604.98 1649.77 1715.94 1724.06 1769.71 1817.16 1886.73 1889.95 1914.51 1942.63 2495.07 2576.64 2597.18 3893.33 3913.31 3918.90 3926.31 3965.80 3990.21 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099696 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109991 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.982 95.399 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.322 Vibration 1 0.597 1.973 4.413 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.371 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.139075D-45 -45.856750 -105.589069 Total V=0 0.100317D+17 16.001375 36.844528 Vib (Bot) 0.222241D-59 -59.653175 -137.356512 Vib (Bot) 1 0.336426D+01 0.526889 1.213207 Vib (Bot) 2 0.178356D+01 0.251287 0.578609 Vib (Bot) 3 0.116315D+01 0.065635 0.151131 Vib (Bot) 4 0.912178D+00 -0.039920 -0.091920 Vib (Bot) 5 0.663367D+00 -0.178246 -0.410426 Vib (Bot) 6 0.633050D+00 -0.198562 -0.457206 Vib (Bot) 7 0.528972D+00 -0.276568 -0.636821 Vib (Bot) 8 0.505068D+00 -0.296650 -0.683061 Vib (Bot) 9 0.453808D+00 -0.343128 -0.790081 Vib (Bot) 10 0.386181D+00 -0.413209 -0.951449 Vib (Bot) 11 0.358460D+00 -0.445559 -1.025938 Vib (Bot) 12 0.301987D+00 -0.520012 -1.197372 Vib (Bot) 13 0.277547D+00 -0.556663 -1.281765 Vib (Bot) 14 0.242525D+00 -0.615244 -1.416652 Vib (Bot) 15 0.238756D+00 -0.622046 -1.432314 Vib (V=0) 0.160306D+03 2.204950 5.077086 Vib (V=0) 1 0.390121D+01 0.591199 1.361287 Vib (V=0) 2 0.235231D+01 0.371495 0.855400 Vib (V=0) 3 0.176606D+01 0.247006 0.568753 Vib (V=0) 4 0.154023D+01 0.187584 0.431929 Vib (V=0) 5 0.133070D+01 0.124079 0.285702 Vib (V=0) 6 0.130669D+01 0.116173 0.267499 Vib (V=0) 7 0.122788D+01 0.089156 0.205290 Vib (V=0) 8 0.121070D+01 0.083036 0.191199 Vib (V=0) 9 0.117523D+01 0.070125 0.161468 Vib (V=0) 10 0.113177D+01 0.053759 0.123784 Vib (V=0) 11 0.111522D+01 0.047360 0.109050 Vib (V=0) 12 0.108412D+01 0.035077 0.080768 Vib (V=0) 13 0.107187D+01 0.030141 0.069402 Vib (V=0) 14 0.105571D+01 0.023546 0.054217 Vib (V=0) 15 0.105408D+01 0.022873 0.052668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730989D+06 5.863911 13.502154 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038197 0.000085379 -0.000138175 2 6 0.000055268 -0.000056946 0.000035940 3 6 0.000025107 0.000009491 0.000033122 4 6 -0.000084977 -0.000011774 -0.000061658 5 6 0.000046895 0.000035243 0.000013795 6 6 -0.000008336 -0.000030272 0.000034615 7 1 0.000012811 -0.000043746 0.000035656 8 1 0.000014680 0.000016005 0.000013319 9 1 -0.000014407 -0.000004293 -0.000002377 10 1 -0.000011154 0.000000566 -0.000020905 11 6 0.000005305 -0.000020647 -0.000008977 12 1 -0.000005682 0.000009824 0.000005730 13 6 -0.000012167 0.000037868 -0.000040248 14 1 -0.000009843 0.000002461 0.000005181 15 1 -0.000004398 -0.000001152 0.000007695 16 1 0.000000334 0.000002238 0.000002536 17 16 0.000053748 -0.000106445 0.000099831 18 8 -0.000032499 0.000013207 -0.000049505 19 8 -0.000068882 0.000062996 0.000034424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138175 RMS 0.000042074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078735 RMS 0.000017381 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03439 0.03848 0.04408 0.04495 0.04932 Eigenvalues --- 0.05570 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09523 0.09725 0.09957 0.10554 Eigenvalues --- 0.10639 0.10683 0.13681 0.14406 0.14872 Eigenvalues --- 0.15878 0.16370 0.19906 0.25074 0.25898 Eigenvalues --- 0.26172 0.26821 0.26903 0.27138 0.27831 Eigenvalues --- 0.28047 0.28226 0.30537 0.32657 0.34460 Eigenvalues --- 0.36091 0.43425 0.48646 0.64695 0.77182 Eigenvalues --- 0.78168 Angle between quadratic step and forces= 67.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051003 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89146 -0.00002 0.00000 -0.00011 -0.00011 2.89135 R2 2.84941 -0.00001 0.00000 -0.00005 -0.00005 2.84936 R3 2.09403 -0.00004 0.00000 -0.00021 -0.00021 2.09383 R4 2.73333 0.00008 0.00000 0.00040 0.00040 2.73373 R5 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R6 2.51872 0.00005 0.00000 0.00008 0.00008 2.51880 R7 2.84747 -0.00004 0.00000 -0.00019 -0.00019 2.84728 R8 2.52442 0.00001 0.00000 0.00003 0.00003 2.52445 R9 2.82282 0.00003 0.00000 0.00016 0.00016 2.82298 R10 2.08751 -0.00001 0.00000 -0.00005 -0.00005 2.08746 R11 3.55438 0.00001 0.00000 0.00006 0.00006 3.55444 R12 2.53829 -0.00002 0.00000 -0.00006 -0.00006 2.53823 R13 2.04816 -0.00001 0.00000 -0.00005 -0.00005 2.04811 R14 2.04077 -0.00001 0.00000 0.00000 0.00000 2.04077 R15 2.04232 0.00000 0.00000 0.00002 0.00002 2.04233 R16 2.04054 0.00000 0.00000 -0.00002 -0.00002 2.04051 R17 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R18 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04388 R19 2.75206 -0.00006 0.00000 -0.00012 -0.00012 2.75194 R20 3.20642 0.00008 0.00000 0.00030 0.00030 3.20672 A1 1.89169 -0.00001 0.00000 -0.00005 -0.00005 1.89165 A2 1.99745 0.00002 0.00000 0.00049 0.00049 1.99794 A3 1.85294 -0.00001 0.00000 -0.00038 -0.00038 1.85256 A4 2.00654 0.00000 0.00000 0.00001 0.00001 2.00654 A5 1.90216 0.00000 0.00000 0.00019 0.00019 1.90235 A6 1.80318 -0.00001 0.00000 -0.00031 -0.00031 1.80287 A7 1.95367 0.00001 0.00000 -0.00002 -0.00002 1.95365 A8 2.13661 -0.00002 0.00000 -0.00006 -0.00006 2.13655 A9 2.19287 0.00001 0.00000 0.00008 0.00008 2.19296 A10 1.96570 0.00000 0.00000 0.00008 0.00008 1.96578 A11 2.17905 0.00000 0.00000 -0.00007 -0.00007 2.17898 A12 2.13837 0.00000 0.00000 -0.00002 -0.00002 2.13835 A13 1.94054 -0.00001 0.00000 0.00010 0.00010 1.94064 A14 1.98285 0.00001 0.00000 0.00020 0.00020 1.98305 A15 1.79807 0.00002 0.00000 0.00032 0.00032 1.79839 A16 1.97878 0.00000 0.00000 -0.00018 -0.00018 1.97860 A17 1.82114 0.00000 0.00000 -0.00034 -0.00035 1.82079 A18 1.92664 -0.00002 0.00000 -0.00010 -0.00010 1.92654 A19 2.02705 0.00000 0.00000 -0.00006 -0.00006 2.02699 A20 2.06993 -0.00001 0.00000 -0.00011 -0.00011 2.06983 A21 2.18551 0.00001 0.00000 0.00017 0.00017 2.18568 A22 2.00898 0.00001 0.00000 0.00011 0.00011 2.00909 A23 2.07914 -0.00001 0.00000 -0.00012 -0.00012 2.07902 A24 2.19465 0.00000 0.00000 0.00003 0.00003 2.19467 A25 2.15437 -0.00001 0.00000 -0.00012 -0.00012 2.15426 A26 2.15882 0.00000 0.00000 0.00002 0.00002 2.15884 A27 1.96997 0.00001 0.00000 0.00009 0.00009 1.97007 A28 2.15401 0.00000 0.00000 0.00002 0.00002 2.15403 A29 2.15701 -0.00001 0.00000 -0.00005 -0.00005 2.15696 A30 1.97216 0.00000 0.00000 0.00004 0.00004 1.97220 A31 1.86142 0.00000 0.00000 -0.00011 -0.00011 1.86131 A32 1.68767 -0.00001 0.00000 -0.00018 -0.00018 1.68749 A33 1.94730 0.00000 0.00000 0.00007 0.00007 1.94737 A34 2.04348 -0.00002 0.00000 0.00005 0.00005 2.04353 D1 0.94683 -0.00001 0.00000 0.00029 0.00029 0.94712 D2 -2.18679 -0.00001 0.00000 -0.00011 -0.00011 -2.18690 D3 -3.07148 0.00000 0.00000 0.00066 0.00066 -3.07082 D4 0.07809 0.00000 0.00000 0.00026 0.00026 0.07835 D5 -1.09443 0.00000 0.00000 0.00029 0.00029 -1.09414 D6 2.05513 0.00000 0.00000 -0.00011 -0.00011 2.05503 D7 -0.91333 0.00001 0.00000 0.00015 0.00015 -0.91319 D8 2.25765 0.00000 0.00000 -0.00053 -0.00053 2.25712 D9 3.11002 -0.00001 0.00000 -0.00049 -0.00049 3.10953 D10 -0.00218 -0.00002 0.00000 -0.00116 -0.00116 -0.00335 D11 1.09602 0.00000 0.00000 -0.00023 -0.00023 1.09579 D12 -2.01618 -0.00001 0.00000 -0.00091 -0.00091 -2.01709 D13 1.10792 0.00000 0.00000 0.00123 0.00123 1.10916 D14 -0.92632 0.00001 0.00000 0.00140 0.00140 -0.92492 D15 -3.06769 0.00002 0.00000 0.00147 0.00147 -3.06622 D16 -0.10820 0.00000 0.00000 -0.00058 -0.00058 -0.10879 D17 3.02105 0.00000 0.00000 -0.00071 -0.00071 3.02035 D18 3.02510 0.00000 0.00000 -0.00017 -0.00017 3.02493 D19 -0.12882 0.00001 0.00000 -0.00029 -0.00029 -0.12912 D20 -0.01053 -0.00001 0.00000 0.00003 0.00003 -0.01050 D21 3.13155 0.00001 0.00000 0.00033 0.00033 3.13187 D22 3.14016 -0.00001 0.00000 -0.00042 -0.00042 3.13974 D23 -0.00094 0.00001 0.00000 -0.00013 -0.00013 -0.00107 D24 -0.78955 0.00001 0.00000 0.00051 0.00051 -0.78904 D25 -3.04677 0.00001 0.00000 0.00050 0.00050 -3.04627 D26 1.15202 0.00002 0.00000 0.00032 0.00032 1.15234 D27 2.36405 0.00000 0.00000 0.00063 0.00063 2.36468 D28 0.10683 0.00001 0.00000 0.00062 0.00062 0.10745 D29 -1.97757 0.00001 0.00000 0.00044 0.00044 -1.97713 D30 0.00210 -0.00001 0.00000 -0.00016 -0.00016 0.00194 D31 3.13567 0.00000 0.00000 0.00003 0.00003 3.13570 D32 3.13019 -0.00001 0.00000 -0.00030 -0.00030 3.12989 D33 -0.01943 0.00000 0.00000 -0.00010 -0.00010 -0.01953 D34 0.88469 0.00000 0.00000 -0.00010 -0.00010 0.88459 D35 -2.29490 0.00000 0.00000 -0.00001 -0.00001 -2.29490 D36 -3.13912 0.00000 0.00000 0.00011 0.00011 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 11:15:19 2017.