Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4252. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\cheletropicIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65612 -0.73014 -0.64499 C 1.80184 -1.41353 -0.05843 C 2.85299 -0.7237 0.44657 C 2.85282 0.72428 0.44624 C 1.80154 1.41364 -0.05913 C 0.65599 0.72972 -0.6454 H 1.78423 -2.50328 -0.05833 H 3.71984 -1.23134 0.86842 H 3.71953 1.23232 0.8679 H 1.78368 2.50339 -0.05953 C -0.48536 1.41274 -0.99115 H -0.60186 2.46518 -0.75903 H -1.17766 1.09155 -1.76363 C -0.48499 -1.41373 -0.99029 H -1.1775 -1.09318 -1.76283 H -0.60115 -2.46607 -0.75755 S -1.8108 -0.00007 0.37042 O -1.42202 0.00084 1.74026 O -3.12574 0.00001 -0.1806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656121 -0.730142 -0.644991 2 6 0 1.801842 -1.413534 -0.058430 3 6 0 2.852989 -0.723700 0.446571 4 6 0 2.852818 0.724282 0.446235 5 6 0 1.801538 1.413641 -0.059127 6 6 0 0.655987 0.729721 -0.645398 7 1 0 1.784226 -2.503281 -0.058332 8 1 0 3.719842 -1.231337 0.868417 9 1 0 3.719529 1.232317 0.867898 10 1 0 1.783684 2.503386 -0.059534 11 6 0 -0.485359 1.412744 -0.991147 12 1 0 -0.601864 2.465179 -0.759034 13 1 0 -1.177658 1.091545 -1.763632 14 6 0 -0.484991 -1.413730 -0.990285 15 1 0 -1.177499 -1.093178 -1.762827 16 1 0 -0.601151 -2.466073 -0.757547 17 16 0 -1.810796 -0.000065 0.370421 18 8 0 -1.422018 0.000837 1.740256 19 8 0 -3.125737 0.000011 -0.180595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457311 0.000000 3 C 2.453116 1.354920 0.000000 4 C 2.851596 2.435055 1.447982 0.000000 5 C 2.500204 2.827175 2.435058 1.354916 0.000000 6 C 1.459863 2.500211 2.851604 2.453112 1.457308 7 H 2.181928 1.089889 2.136373 3.437098 3.916960 8 H 3.453692 2.137982 1.089534 2.180462 3.396489 9 H 3.940120 3.396489 2.180461 1.089535 2.137976 10 H 3.474171 3.916962 3.437098 2.136366 1.089891 11 C 2.452501 3.753545 4.216159 3.699118 2.469526 12 H 3.435929 4.616607 4.853704 4.051941 2.715132 13 H 2.816495 4.249771 4.942290 4.611196 3.447418 14 C 1.374284 2.469405 3.699028 4.216118 3.753571 15 H 2.177961 3.447328 4.611159 4.942324 4.249870 16 H 2.146359 2.714955 4.051771 4.853592 4.616588 17 S 2.765819 3.902943 4.720205 4.720140 3.902824 18 O 3.246905 3.953352 4.524849 4.524609 3.952861 19 O 3.879592 5.127774 6.054937 6.054800 5.127489 6 7 8 9 10 6 C 0.000000 7 H 3.474172 0.000000 8 H 3.940126 2.494657 0.000000 9 H 3.453687 4.307899 2.463654 0.000000 10 H 2.181931 5.006667 4.307895 2.494643 0.000000 11 C 1.374312 4.621300 5.304042 4.601053 2.684392 12 H 2.146373 5.556078 5.915232 4.779257 2.486282 13 H 2.177985 4.960199 6.025692 5.561224 3.696862 14 C 2.452582 2.684214 4.600941 5.303998 4.621361 15 H 2.816608 3.696689 5.561158 6.025738 4.960351 16 H 3.435997 2.486023 4.779049 5.915102 5.556094 17 S 2.765772 4.401602 5.687881 5.687771 4.401411 18 O 3.246648 4.448092 5.358832 5.358457 4.447305 19 O 3.879427 5.512636 7.034102 7.033888 5.512164 11 12 13 14 15 11 C 0.000000 12 H 1.084006 0.000000 13 H 1.085900 1.796560 0.000000 14 C 2.826474 3.887553 2.711873 0.000000 15 H 2.711862 3.741772 2.184723 1.085883 0.000000 16 H 3.887570 4.931252 3.741820 1.084014 1.796554 17 S 2.367843 2.968941 2.479246 2.368064 2.479256 18 O 3.214245 3.604453 3.677851 3.214790 3.678077 19 O 3.102323 3.575134 2.737237 3.102870 2.737545 16 17 18 19 16 H 0.000000 17 S 2.969301 0.000000 18 O 3.605342 1.423937 0.000000 19 O 3.576028 1.425724 2.567553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053296 0.7011059 0.6546124 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239889000035 -1.379768418117 -1.218856348176 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 3.404987914731 -2.671192139522 -0.110416697945 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 5.391367870135 -1.367594802369 0.843896888889 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 5.391044726967 1.368694622979 0.843261940908 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 3.404413437987 2.671394340219 -0.111733837059 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 1.239635776733 1.378972843415 -1.219625466712 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 3.371698499174 -4.730515523656 -0.110231504783 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 7.029482637606 -2.326889707289 1.641070299142 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 7.028891153326 2.328741638899 1.640089531279 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 3.370674267610 4.730713944900 -0.112502955595 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 -0.917195586131 2.669699255877 -1.872996387431 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 -1.137358129243 4.658513178541 -1.434366385549 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.225451098202 2.062721111721 -3.332781479193 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 C14 Shell 14 SP 6 bf 35 - 38 -0.916500166914 -2.671562525844 -1.871367443505 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 H15 Shell 15 S 6 bf 39 - 39 -2.225150631747 -2.065807034496 -3.331260249656 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 -1.136010754510 -4.660202593704 -1.431556362789 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 -3.421908522525 -0.000122832199 0.699994243870 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 -2.687224576034 0.001581700773 3.288607241111 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 -5.906786893428 0.000020786987 -0.341275090968 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7104758256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174908305E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19661 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22059 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09178 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41303 -0.05957 -0.25033 0.30066 2 1PX -0.02542 0.02946 -0.00346 0.18556 0.00032 3 1PY 0.01004 0.06034 -0.00580 -0.02700 -0.20442 4 1PZ 0.00349 0.03333 0.00417 0.06583 0.01904 5 2 C 1S 0.01806 0.32676 -0.04899 0.17457 0.38236 6 1PX -0.00965 -0.01728 -0.00022 0.15220 -0.03731 7 1PY 0.00712 0.11650 -0.01663 0.06358 0.00330 8 1PZ -0.00276 -0.00817 0.00172 0.06941 -0.01754 9 3 C 1S 0.00847 0.29620 -0.04780 0.38774 0.17285 10 1PX -0.00569 -0.09898 0.01416 -0.03796 -0.07632 11 1PY 0.00161 0.04475 -0.00722 0.06444 -0.11992 12 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03663 13 4 C 1S 0.00847 0.29620 -0.04780 0.38779 -0.17275 14 1PX -0.00569 -0.09897 0.01416 -0.03797 0.07634 15 1PY -0.00162 -0.04480 0.00723 -0.06443 -0.11990 16 1PZ -0.00227 -0.04781 0.00737 -0.01979 0.03669 17 5 C 1S 0.01806 0.32674 -0.04898 0.17468 -0.38232 18 1PX -0.00965 -0.01725 -0.00023 0.15220 0.03736 19 1PY -0.00713 -0.11651 0.01663 -0.06351 0.00333 20 1PZ -0.00276 -0.00811 0.00171 0.06943 0.01756 21 6 C 1S 0.06067 0.41300 -0.05956 -0.25023 -0.30080 22 1PX -0.02544 0.02947 -0.00346 0.18556 -0.00022 23 1PY -0.01003 -0.06034 0.00581 0.02714 -0.20436 24 1PZ 0.00350 0.03336 0.00417 0.06582 -0.01891 25 7 H 1S 0.00608 0.09961 -0.01538 0.04581 0.17475 26 8 H 1S 0.00150 0.08382 -0.01416 0.14411 0.06976 27 9 H 1S 0.00150 0.08382 -0.01416 0.14413 -0.06972 28 10 H 1S 0.00608 0.09960 -0.01537 0.04587 -0.17472 29 11 C 1S 0.06752 0.19933 -0.05040 -0.31636 -0.30276 30 1PX -0.00851 0.08853 0.00023 -0.05477 -0.09979 31 1PY -0.02723 -0.06516 0.01343 0.07967 -0.00184 32 1PZ 0.01850 0.02935 0.00668 -0.00871 -0.03427 33 12 H 1S 0.02309 0.06506 -0.01685 -0.10627 -0.14078 34 13 H 1S 0.03845 0.06964 -0.03631 -0.14304 -0.09386 35 14 C 1S 0.06747 0.19937 -0.05041 -0.31646 0.30268 36 1PX -0.00850 0.08852 0.00022 -0.05478 0.09978 37 1PY 0.02724 0.06521 -0.01342 -0.07969 -0.00183 38 1PZ 0.01846 0.02932 0.00668 -0.00867 0.03426 39 15 H 1S 0.03843 0.06965 -0.03631 -0.14308 0.09383 40 16 H 1S 0.02307 0.06508 -0.01686 -0.10631 0.14076 41 17 S 1S 0.63389 -0.02777 -0.00744 -0.02251 0.00001 42 1PX -0.15143 0.12075 0.30232 -0.09627 -0.00003 43 1PY 0.00019 -0.00001 0.00016 0.00004 -0.04854 44 1PZ 0.14320 0.00137 0.36667 0.07498 0.00005 45 1D 0 0.04155 0.00557 0.07700 0.00422 0.00000 46 1D+1 0.07305 -0.01519 -0.00932 0.01605 0.00001 47 1D-1 0.00007 0.00000 0.00007 0.00001 0.00366 48 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 49 1D-2 0.00002 0.00000 0.00002 0.00000 -0.00448 50 18 O 1S 0.44564 0.02135 0.58785 0.06688 0.00004 51 1PX -0.09692 0.01912 -0.02872 -0.02637 -0.00001 52 1PY -0.00015 0.00000 -0.00013 -0.00001 -0.01148 53 1PZ -0.24613 -0.00875 -0.18223 -0.00624 0.00000 54 19 O 1S 0.42850 -0.15831 -0.57017 0.08785 0.00003 55 1PX 0.22782 -0.04862 -0.17944 0.00867 0.00000 56 1PY 0.00001 0.00000 0.00003 0.00000 -0.01147 57 1PZ 0.12376 -0.03187 -0.04358 0.03046 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 1 1 C 1S 0.13117 -0.19807 -0.20644 0.21133 -0.02959 2 1PX -0.15857 -0.21369 0.04188 0.13358 0.03351 3 1PY -0.08672 -0.07077 -0.31040 -0.12601 0.04758 4 1PZ -0.05862 -0.08257 0.03372 0.06278 0.05925 5 2 C 1S -0.28201 -0.18682 0.29077 0.12659 0.03963 6 1PX -0.16703 0.14969 0.01812 -0.26165 0.01092 7 1PY -0.01303 -0.01750 -0.19786 -0.01180 0.01227 8 1PZ -0.07692 0.07985 0.01360 -0.13102 0.01559 9 3 C 1S -0.28036 0.29489 -0.10218 -0.24445 -0.03380 10 1PX 0.06406 0.15313 -0.10910 -0.06760 -0.05676 11 1PY 0.18574 0.11620 -0.20265 0.15081 -0.03131 12 1PZ 0.03179 0.07635 -0.05049 -0.03389 -0.02280 13 4 C 1S 0.28037 0.29488 -0.10220 0.24443 -0.03389 14 1PX -0.06409 0.15316 -0.10915 0.06753 -0.05679 15 1PY 0.18572 -0.11613 0.20259 0.15088 0.03123 16 1PZ -0.03188 0.07641 -0.05060 0.03381 -0.02283 17 5 C 1S 0.28201 -0.18682 0.29078 -0.12656 0.03967 18 1PX 0.16703 0.14968 0.01804 0.26166 0.01083 19 1PY -0.01294 0.01757 0.19787 -0.01166 -0.01226 20 1PZ 0.07694 0.07984 0.01348 0.13105 0.01555 21 6 C 1S -0.13121 -0.19806 -0.20638 -0.21136 -0.02953 22 1PX 0.15859 -0.21371 0.04180 -0.13355 0.03358 23 1PY -0.08660 0.07069 0.31046 -0.12607 -0.04750 24 1PZ 0.05868 -0.08262 0.03355 -0.06270 0.05931 25 7 H 1S -0.11675 -0.07304 0.24978 0.06685 0.00924 26 8 H 1S -0.13796 0.18816 -0.05353 -0.19401 -0.03995 27 9 H 1S 0.13797 0.18816 -0.05355 0.19400 -0.04002 28 10 H 1S 0.11676 -0.07305 0.24978 -0.06683 0.00927 29 11 C 1S -0.35977 0.28080 0.16840 0.24337 -0.08838 30 1PX -0.03078 -0.10640 -0.06145 -0.20057 -0.06992 31 1PY -0.00315 0.01001 0.17412 0.06876 -0.05501 32 1PZ -0.00223 -0.04934 -0.01188 -0.08764 0.04786 33 12 H 1S -0.16441 0.13490 0.18090 0.15848 -0.06274 34 13 H 1S -0.14828 0.19272 0.08305 0.20662 -0.02092 35 14 C 1S 0.35980 0.28076 0.16835 -0.24341 -0.08827 36 1PX 0.03076 -0.10642 -0.06141 0.20056 -0.06999 37 1PY -0.00315 -0.01007 -0.17415 0.06888 0.05499 38 1PZ 0.00222 -0.04934 -0.01178 0.08762 0.04777 39 15 H 1S 0.14830 0.19272 0.08304 -0.20666 -0.02083 40 16 H 1S 0.16443 0.13488 0.18089 -0.15850 -0.06268 41 17 S 1S 0.00001 0.09480 0.00697 0.00008 0.50447 42 1PX -0.00002 0.08009 -0.00409 0.00003 0.06771 43 1PY -0.06998 -0.00002 0.00002 0.09163 -0.00009 44 1PZ 0.00004 -0.07204 -0.00409 -0.00006 -0.05751 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00001 -0.01224 -0.00061 -0.00001 -0.00939 47 1D-1 0.00592 -0.00001 0.00000 -0.00686 -0.00001 48 1D+2 0.00000 -0.01093 -0.00657 -0.00001 -0.00919 49 1D-2 -0.00545 0.00000 0.00000 0.00141 0.00000 50 18 O 1S 0.00003 -0.06140 0.00524 -0.00010 -0.49783 51 1PX -0.00001 0.01718 -0.00462 -0.00001 -0.05771 52 1PY -0.01826 0.00000 0.00001 0.03524 -0.00020 53 1PZ 0.00001 -0.02297 0.00207 -0.00007 -0.28197 54 19 O 1S 0.00002 -0.12087 -0.02813 -0.00011 -0.49636 55 1PX 0.00000 0.02792 0.00614 0.00006 0.26850 56 1PY -0.02048 0.00000 0.00001 0.04506 -0.00004 57 1PZ 0.00002 -0.02671 -0.00337 -0.00001 0.09323 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 1 1 C 1S 0.09118 0.03617 -0.20624 -0.06043 -0.03508 2 1PX -0.15952 0.11671 0.15309 -0.21489 -0.01607 3 1PY -0.08590 -0.24193 0.08114 -0.06333 -0.00529 4 1PZ -0.04430 0.09978 0.06029 0.19788 -0.06045 5 2 C 1S 0.01671 -0.07896 0.18145 -0.00936 -0.01523 6 1PX -0.04760 -0.24751 -0.02730 0.03380 0.01243 7 1PY -0.28504 0.10187 -0.21386 0.04437 -0.11452 8 1PZ -0.00986 -0.10541 -0.01292 0.17770 -0.01165 9 3 C 1S 0.03380 0.02858 -0.19132 0.01650 -0.00970 10 1PX 0.29624 0.09765 -0.13514 -0.17967 0.05676 11 1PY -0.14644 0.28811 0.08702 0.01956 -0.00561 12 1PZ 0.15056 0.05445 -0.06542 0.03373 0.02084 13 4 C 1S 0.03378 0.02860 0.19132 0.01657 0.00956 14 1PX 0.29619 0.09772 0.13514 -0.17991 -0.05543 15 1PY 0.14657 -0.28805 0.08713 -0.01961 -0.00552 16 1PZ 0.15049 0.05459 0.06540 0.03365 -0.02087 17 5 C 1S 0.01673 -0.07897 -0.18145 -0.00930 0.01530 18 1PX -0.04768 -0.24748 0.02737 0.03371 -0.01286 19 1PY 0.28503 -0.10200 -0.21382 -0.04486 -0.11417 20 1PZ -0.01001 -0.10538 0.01302 0.17778 0.01060 21 6 C 1S 0.09118 0.03622 0.20625 -0.06022 0.03546 22 1PX -0.15952 0.11663 -0.15310 -0.21486 0.01756 23 1PY 0.08585 0.24202 0.08099 0.06338 -0.00577 24 1PZ -0.04434 0.09963 -0.06038 0.19817 0.05957 25 7 H 1S 0.19059 -0.09613 0.24199 -0.03766 0.07557 26 8 H 1S 0.25359 -0.00763 -0.21496 -0.09177 0.03428 27 9 H 1S 0.25357 -0.00762 0.21499 -0.09190 -0.03356 28 10 H 1S 0.19061 -0.09615 -0.24196 -0.03806 -0.07527 29 11 C 1S -0.08111 0.04420 -0.01270 0.00095 -0.04280 30 1PX 0.23815 0.12632 0.26932 0.04883 -0.05475 31 1PY -0.09841 0.28296 -0.21973 -0.04003 -0.10447 32 1PZ 0.12295 0.14860 0.07489 0.26626 0.07906 33 12 H 1S -0.09785 0.20743 -0.16451 0.00632 -0.07726 34 13 H 1S -0.18429 -0.16302 -0.11140 -0.14595 -0.00785 35 14 C 1S -0.08111 0.04420 0.01269 0.00122 0.04268 36 1PX 0.23814 0.12640 -0.26926 0.04908 0.05419 37 1PY 0.09856 -0.28287 -0.21987 0.03959 -0.10478 38 1PZ 0.12288 0.14878 -0.07478 0.26568 -0.08045 39 15 H 1S -0.18430 -0.16304 0.11142 -0.14582 0.00873 40 16 H 1S -0.09785 0.20746 0.16452 0.00677 0.07725 41 17 S 1S 0.02245 0.01770 0.00001 0.06093 -0.00020 42 1PX -0.01030 -0.08508 -0.00002 0.34068 -0.00086 43 1PY 0.00000 0.00005 -0.07808 0.00168 0.57670 44 1PZ 0.05238 0.11609 0.00005 -0.06280 -0.00032 45 1D 0 -0.00614 -0.00691 0.00000 0.01578 -0.00011 46 1D+1 -0.00178 -0.00397 0.00000 0.03652 -0.00007 47 1D-1 0.00000 0.00000 0.00012 0.00010 0.03166 48 1D+2 0.00764 0.00209 0.00001 -0.01324 -0.00001 49 1D-2 0.00000 0.00000 0.00735 -0.00007 -0.03646 50 18 O 1S -0.07528 -0.11333 -0.00001 -0.08095 0.00034 51 1PX -0.02533 -0.09340 -0.00001 0.27956 -0.00063 52 1PY -0.00006 -0.00006 -0.05235 0.00140 0.52311 53 1PZ -0.05543 -0.07526 0.00003 -0.23668 0.00046 54 19 O 1S 0.00108 -0.04716 0.00001 0.25081 -0.00082 55 1PX -0.01098 0.00069 -0.00003 -0.22718 0.00099 56 1PY 0.00000 0.00003 -0.06699 0.00152 0.52589 57 1PZ 0.05000 0.11844 0.00005 -0.28900 0.00048 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00994 0.04519 -0.03335 0.02225 0.05428 2 1PX -0.14103 0.18399 -0.21302 -0.08030 -0.03429 3 1PY -0.03847 0.01188 -0.16587 0.02743 0.26640 4 1PZ -0.19188 0.05701 -0.03125 -0.10890 0.14938 5 2 C 1S -0.02035 0.05665 -0.01015 0.06311 -0.04856 6 1PX 0.20072 0.02368 0.08504 0.07421 0.08905 7 1PY 0.04784 0.44861 0.03092 -0.09146 0.09205 8 1PZ 0.03036 -0.00977 0.08720 -0.00097 0.17902 9 3 C 1S 0.02479 0.03354 0.03442 -0.05288 -0.02399 10 1PX -0.15359 -0.24583 -0.18170 -0.08163 -0.02151 11 1PY -0.04256 0.02359 0.07911 0.01511 -0.33745 12 1PZ -0.12612 -0.12671 -0.04861 -0.05502 0.11579 13 4 C 1S 0.02481 -0.03355 0.03443 0.05288 -0.02398 14 1PX -0.15380 0.24586 -0.18158 0.08167 -0.02161 15 1PY 0.04244 0.02379 -0.07917 0.01498 0.33749 16 1PZ -0.12624 0.12669 -0.04853 0.05500 0.11563 17 5 C 1S -0.02030 -0.05665 -0.01018 -0.06308 -0.04857 18 1PX 0.20074 -0.02374 0.08501 -0.07429 0.08905 19 1PY -0.04812 0.44861 -0.03076 -0.09144 -0.09201 20 1PZ 0.03040 0.00952 0.08720 0.00090 0.17908 21 6 C 1S -0.00988 -0.04516 -0.03333 -0.02226 0.05423 22 1PX -0.14093 -0.18392 -0.21311 0.08036 -0.03418 23 1PY 0.03832 0.01172 0.16582 0.02767 -0.26632 24 1PZ -0.19180 -0.05712 -0.03136 0.10884 0.14956 25 7 H 1S -0.04889 -0.29414 -0.03145 0.09094 -0.09253 26 8 H 1S -0.09834 -0.16699 -0.12994 -0.09928 0.12598 27 9 H 1S -0.09849 0.16704 -0.12986 0.09925 0.12598 28 10 H 1S -0.04911 0.29413 -0.03138 -0.09090 -0.09258 29 11 C 1S 0.05294 -0.02349 0.01194 -0.03743 0.03081 30 1PX 0.18505 0.12697 0.20312 0.07016 -0.06655 31 1PY -0.01374 -0.05509 -0.09445 0.42038 0.23935 32 1PZ -0.05419 0.10497 0.11689 0.28108 0.17067 33 12 H 1S -0.00566 -0.03560 -0.06108 0.31139 0.21923 34 13 H 1S -0.04722 -0.10689 -0.12573 -0.26473 -0.10462 35 14 C 1S 0.05298 0.02351 0.01196 0.03741 0.03082 36 1PX 0.18515 -0.12697 0.20302 -0.07032 -0.06650 37 1PY 0.01368 -0.05526 0.09455 0.42032 -0.23901 38 1PZ -0.05426 -0.10503 0.11675 -0.28142 0.17071 39 15 H 1S -0.04726 0.10693 -0.12567 0.26481 -0.10449 40 16 H 1S -0.00560 0.03564 -0.06106 -0.31152 0.21905 41 17 S 1S -0.07987 -0.00004 -0.00592 -0.00001 -0.03609 42 1PX -0.13684 -0.00005 -0.19351 0.00001 -0.12166 43 1PY 0.00052 0.11499 0.00000 0.03329 -0.00002 44 1PZ 0.35748 0.00007 -0.17310 -0.00001 0.03170 45 1D 0 0.01781 -0.00001 -0.05810 -0.00001 -0.03504 46 1D+1 -0.07113 -0.00003 -0.00338 0.00000 -0.03542 47 1D-1 0.00005 0.01123 -0.00004 0.01415 -0.00002 48 1D+2 -0.01186 -0.00002 0.03435 -0.00001 0.00834 49 1D-2 -0.00006 -0.00573 -0.00002 -0.00168 -0.00002 50 18 O 1S -0.23880 -0.00009 0.22795 -0.00002 0.03850 51 1PX -0.35539 -0.00014 0.00620 0.00000 -0.10504 52 1PY 0.00014 0.12185 0.00039 0.05764 0.00008 53 1PZ -0.23629 -0.00017 0.42050 -0.00007 0.15289 54 19 O 1S 0.08196 0.00002 -0.23871 0.00001 -0.06656 55 1PX -0.32909 -0.00009 0.39115 -0.00003 0.04167 56 1PY 0.00053 0.10453 -0.00002 0.01952 0.00001 57 1PZ 0.30003 0.00008 0.13827 -0.00001 0.18706 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02591 -0.06079 -0.00376 -0.00077 -0.00922 2 1PX -0.06105 -0.29145 0.08232 -0.02091 0.02608 3 1PY 0.00752 0.03711 -0.33873 -0.00026 -0.05383 4 1PZ 0.22922 -0.04420 0.04637 -0.00064 0.01137 5 2 C 1S 0.03688 0.00581 0.01250 -0.00290 0.00777 6 1PX -0.22160 0.27672 -0.10211 0.01602 -0.02182 7 1PY -0.09070 -0.03104 0.30166 -0.00349 0.04242 8 1PZ 0.23225 0.20647 0.03768 0.01218 -0.01335 9 3 C 1S -0.00306 -0.03519 -0.01616 -0.00065 -0.00416 10 1PX -0.11458 -0.30844 -0.00329 -0.01387 0.01279 11 1PY 0.16583 -0.00013 -0.31144 -0.00097 -0.03731 12 1PZ 0.31086 -0.11397 0.12540 -0.00539 0.00466 13 4 C 1S -0.00305 0.03519 -0.01616 0.00065 -0.00416 14 1PX -0.11445 0.30847 -0.00344 0.01386 0.01278 15 1PY -0.16572 0.00017 0.31150 -0.00096 0.03731 16 1PZ 0.31096 0.11389 0.12522 0.00541 0.00465 17 5 C 1S 0.03688 -0.00583 0.01249 0.00290 0.00777 18 1PX -0.22171 -0.27662 -0.10196 -0.01603 -0.02182 19 1PY 0.09073 -0.03131 -0.30167 -0.00350 -0.04244 20 1PZ 0.23211 -0.20654 0.03785 -0.01218 -0.01334 21 6 C 1S -0.02588 0.06081 -0.00374 0.00076 -0.00922 22 1PX -0.06093 0.29147 0.08216 0.02093 0.02608 23 1PY -0.00739 0.03725 0.33876 -0.00026 0.05384 24 1PZ 0.22920 0.04411 0.04615 0.00063 0.01134 25 7 H 1S 0.09294 0.02482 -0.25314 0.00105 -0.03283 26 8 H 1S -0.03907 -0.25910 0.15416 -0.01147 0.02335 27 9 H 1S -0.03898 0.25916 0.15410 0.01147 0.02335 28 10 H 1S 0.09292 -0.02493 -0.25314 -0.00105 -0.03283 29 11 C 1S 0.00539 -0.05500 0.02254 0.00110 0.00970 30 1PX -0.14528 -0.17780 0.07010 -0.01941 -0.01392 31 1PY -0.15567 0.02469 -0.14078 -0.00681 -0.03846 32 1PZ -0.03706 -0.21138 -0.09782 -0.02695 -0.04443 33 12 H 1S -0.10405 -0.03438 -0.13356 -0.00766 -0.03322 34 13 H 1S 0.13340 0.16215 0.08040 0.02153 0.03910 35 14 C 1S 0.00539 0.05500 0.02253 -0.00110 0.00969 36 1PX -0.14527 0.17787 0.06998 0.01940 -0.01392 37 1PY 0.15559 0.02482 0.14071 -0.00679 0.03841 38 1PZ -0.03697 0.21134 -0.09793 0.02692 -0.04442 39 15 H 1S 0.13330 -0.16219 0.08043 -0.02151 0.03908 40 16 H 1S -0.10402 0.03441 -0.13355 0.00766 -0.03321 41 17 S 1S -0.04489 0.00000 -0.00816 0.00000 0.00141 42 1PX -0.10896 0.00002 -0.00854 -0.00002 0.05768 43 1PY 0.00005 0.00719 0.00001 0.00352 0.00002 44 1PZ 0.10283 -0.00001 -0.00286 -0.00002 0.05930 45 1D 0 -0.01205 0.00002 0.03738 -0.00015 -0.16678 46 1D+1 -0.09911 0.00003 0.00901 -0.00005 0.02135 47 1D-1 -0.00001 -0.00735 0.00003 0.15291 -0.00011 48 1D+2 -0.01612 0.00000 -0.01237 -0.00004 0.09580 49 1D-2 -0.00006 -0.01769 0.00001 0.13477 -0.00002 50 18 O 1S -0.01530 -0.00001 -0.00788 0.00000 0.00273 51 1PX -0.28572 0.00002 -0.09015 0.00006 0.67390 52 1PY 0.00006 -0.01625 0.00000 0.69065 -0.00009 53 1PZ 0.10534 -0.00003 -0.03722 -0.00053 -0.03317 54 19 O 1S -0.00368 0.00000 0.00152 0.00000 0.00019 55 1PX -0.17224 0.00006 0.02571 -0.00023 -0.12482 56 1PY 0.00017 0.07665 -0.00005 -0.68968 0.00037 57 1PZ 0.24067 -0.00010 -0.12169 0.00033 0.67311 26 27 28 29 30 O O O O V Eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 -0.05484 1 1 C 1S 0.03433 0.00263 -0.00051 0.00329 -0.01026 2 1PX 0.05851 -0.07367 0.15020 -0.01406 0.09473 3 1PY 0.06594 0.02973 -0.02269 0.03188 -0.04235 4 1PZ -0.25364 0.30559 -0.31676 0.09272 -0.21118 5 2 C 1S -0.01972 0.02338 -0.00628 0.01345 0.01626 6 1PX -0.04164 -0.25351 -0.02211 0.13332 0.09941 7 1PY -0.04522 0.01560 0.00499 0.00013 0.01057 8 1PZ 0.20287 0.35523 0.06225 -0.33769 -0.25823 9 3 C 1S 0.00802 -0.00256 0.00198 -0.00383 -0.00079 10 1PX -0.18946 -0.06964 -0.11356 0.12392 -0.11317 11 1PY 0.03140 0.00605 -0.00409 0.00269 -0.00016 12 1PZ 0.33508 0.24895 0.22254 -0.22201 0.23661 13 4 C 1S 0.00801 0.00256 0.00058 0.00427 -0.00079 14 1PX -0.18949 0.06959 -0.06566 -0.15473 -0.11326 15 1PY -0.03129 0.00593 0.00301 0.00399 0.00025 16 1PZ 0.33517 -0.24885 0.13561 0.28354 0.23675 17 5 C 1S -0.01970 -0.02339 -0.00142 -0.01479 0.01626 18 1PX -0.04176 0.25352 0.02369 -0.13305 0.09941 19 1PY 0.04530 0.01553 -0.00477 -0.00140 -0.01067 20 1PZ 0.20299 -0.35517 -0.05411 0.33909 -0.25818 21 6 C 1S 0.03433 -0.00260 0.00062 -0.00326 -0.01025 22 1PX 0.05850 0.07370 0.13690 0.06339 0.09485 23 1PY -0.06608 0.02953 0.01062 0.03753 0.04226 24 1PZ -0.25343 -0.30570 -0.26762 -0.19318 -0.21144 25 7 H 1S 0.03223 0.00234 -0.00685 0.00560 -0.00801 26 8 H 1S -0.02713 0.03478 -0.00108 0.00968 0.00463 27 9 H 1S -0.02712 -0.03480 0.00221 -0.00948 0.00462 28 10 H 1S 0.03224 -0.00231 -0.00459 -0.00755 -0.00801 29 11 C 1S -0.02217 -0.02711 -0.02324 -0.05126 0.05738 30 1PX 0.15792 0.22107 -0.00152 0.25252 -0.24840 31 1PY 0.14366 0.15084 0.02133 0.17163 -0.15635 32 1PZ -0.20675 -0.20774 0.07517 -0.35184 0.37181 33 12 H 1S 0.05550 0.05127 0.02490 0.02854 -0.00626 34 13 H 1S -0.01921 -0.05166 -0.07528 -0.00392 -0.02817 35 14 C 1S -0.02216 0.02708 -0.03902 0.04053 0.05739 36 1PX 0.15805 -0.22103 0.08291 -0.23852 -0.24849 37 1PY -0.14377 0.15082 -0.07741 0.15476 0.15652 38 1PZ -0.20681 0.20759 -0.04658 0.35664 0.37183 39 15 H 1S -0.01923 0.05166 -0.07227 -0.02143 -0.02811 40 16 H 1S 0.05551 -0.05125 0.03300 -0.01858 -0.00626 41 17 S 1S -0.12993 -0.00004 0.44402 0.07634 -0.23693 42 1PX -0.05604 -0.00001 0.21155 0.03636 0.02708 43 1PY 0.00008 -0.01001 0.01565 -0.09255 0.00038 44 1PZ 0.06021 0.00002 -0.19216 -0.03298 -0.03544 45 1D 0 0.04758 -0.00001 -0.09374 -0.01615 0.05448 46 1D+1 0.16538 0.00007 -0.21948 -0.03769 0.06240 47 1D-1 0.00005 0.03086 -0.00714 0.04084 0.00005 48 1D+2 0.05541 0.00000 -0.11858 -0.02041 0.06334 49 1D-2 0.00007 -0.03308 0.00787 -0.04636 0.00005 50 18 O 1S -0.02698 -0.00001 0.01045 0.00180 0.03772 51 1PX 0.22257 0.00007 -0.02819 -0.00483 -0.09733 52 1PY -0.00022 0.13891 -0.02657 0.15673 -0.00035 53 1PZ -0.26968 -0.00018 0.38343 0.06578 -0.16574 54 19 O 1S -0.02187 0.00000 0.00907 0.00156 0.03315 55 1PX 0.27472 0.00013 -0.39667 -0.06811 0.12612 56 1PY -0.00014 0.13782 -0.02751 0.16120 -0.00021 57 1PZ -0.14443 -0.00009 -0.01075 -0.00194 0.12536 31 32 33 34 35 V V V V V Eigenvalues -- -0.01559 0.01625 0.02778 0.04675 0.08205 1 1 C 1S -0.01388 -0.00151 0.03690 -0.02089 -0.04601 2 1PX -0.13834 0.11351 0.12085 -0.01082 -0.14603 3 1PY 0.00991 -0.02567 0.01100 0.01837 -0.00891 4 1PZ 0.29246 -0.27460 -0.29217 0.09768 0.36837 5 2 C 1S 0.00578 0.01215 0.00131 -0.00654 0.00217 6 1PX -0.01786 -0.23074 0.07671 0.04277 0.16712 7 1PY 0.00425 0.01309 -0.00104 -0.00365 -0.00303 8 1PZ 0.01756 0.42823 -0.15904 -0.06108 -0.33690 9 3 C 1S 0.00046 0.00111 -0.00228 -0.00273 -0.00480 10 1PX 0.09278 0.12878 -0.17135 -0.01226 -0.16542 11 1PY 0.00198 -0.00384 -0.00085 0.00228 -0.00064 12 1PZ -0.18859 -0.27228 0.35494 0.03450 0.34874 13 4 C 1S -0.00046 0.00112 0.00228 -0.00273 0.00480 14 1PX -0.09262 0.12896 0.17129 -0.01236 0.16545 15 1PY 0.00205 0.00374 -0.00098 -0.00227 -0.00076 16 1PZ 0.18824 -0.27262 -0.35475 0.03471 -0.34874 17 5 C 1S -0.00580 0.01215 -0.00132 -0.00654 -0.00218 18 1PX 0.01765 -0.23082 -0.07653 0.04283 -0.16711 19 1PY 0.00426 -0.01294 -0.00097 0.00363 -0.00290 20 1PZ -0.01709 0.42834 0.15872 -0.06120 0.33692 21 6 C 1S 0.01388 -0.00153 -0.03692 -0.02088 0.04603 22 1PX 0.13837 0.11334 -0.12097 -0.01079 0.14608 23 1PY 0.00975 0.02553 0.01110 -0.01832 -0.00908 24 1PZ -0.29244 -0.27421 0.29245 0.09761 -0.36836 25 7 H 1S 0.00000 -0.00500 0.00344 0.00286 -0.00644 26 8 H 1S 0.00128 0.00439 0.00141 -0.00207 0.00114 27 9 H 1S -0.00128 0.00439 -0.00142 -0.00206 -0.00115 28 10 H 1S 0.00001 -0.00500 -0.00344 0.00286 0.00644 29 11 C 1S -0.01965 0.01421 -0.04168 -0.03926 0.01332 30 1PX -0.01008 -0.11339 0.17570 0.13009 -0.12940 31 1PY 0.00014 -0.06177 0.09802 0.07659 -0.06369 32 1PZ 0.02692 0.15820 -0.23397 -0.16124 0.14322 33 12 H 1S 0.00105 0.00793 -0.02049 0.01287 0.02486 34 13 H 1S -0.05320 -0.03364 0.02458 -0.01909 -0.04235 35 14 C 1S 0.01957 0.01423 0.04161 -0.03929 -0.01330 36 1PX 0.01033 -0.11356 -0.17548 0.13020 0.12941 37 1PY -0.00004 0.06192 0.09796 -0.07670 -0.06373 38 1PZ -0.02729 0.15840 0.23362 -0.16134 -0.14319 39 15 H 1S 0.05317 -0.03367 -0.02457 -0.01909 0.04234 40 16 H 1S -0.00105 0.00794 0.02049 0.01287 -0.02486 41 17 S 1S 0.00015 -0.10420 0.00008 -0.11253 -0.00002 42 1PX 0.00015 0.10446 0.00018 0.55374 0.00001 43 1PY 0.66978 -0.00009 0.40238 -0.00045 -0.09887 44 1PZ -0.00042 -0.12906 -0.00030 -0.46791 0.00001 45 1D 0 0.00004 0.04580 0.00001 0.08762 0.00002 46 1D+1 -0.00010 0.02790 -0.00004 0.06160 0.00001 47 1D-1 -0.05782 0.00008 -0.01026 0.00021 -0.00809 48 1D+2 0.00003 0.04055 0.00004 0.15223 0.00000 49 1D-2 0.05857 -0.00001 0.01472 -0.00007 0.00334 50 18 O 1S -0.00004 0.04127 -0.00002 0.09874 0.00002 51 1PX -0.00001 -0.09633 -0.00006 -0.34135 -0.00002 52 1PY -0.34596 -0.00007 -0.18342 -0.00002 0.03901 53 1PZ 0.00037 -0.09847 0.00020 -0.13603 -0.00006 54 19 O 1S -0.00004 0.02732 0.00000 0.10845 0.00001 55 1PX -0.00021 0.05011 -0.00009 0.11585 0.00002 56 1PY -0.34261 0.00004 -0.18035 0.00018 0.03693 57 1PZ 0.00013 0.11556 0.00011 0.34715 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10204 0.13077 0.13406 0.14855 0.15965 1 1 C 1S -0.01911 0.08187 0.11453 -0.39545 0.19884 2 1PX 0.00501 -0.07326 0.38786 -0.14486 0.19354 3 1PY 0.00449 0.52271 -0.09091 -0.25571 -0.12887 4 1PZ -0.02936 -0.03295 0.15500 -0.09886 0.09966 5 2 C 1S 0.01176 0.08334 -0.15390 0.12646 -0.13908 6 1PX -0.02289 -0.08248 0.34109 -0.16263 0.31651 7 1PY 0.00962 0.18507 -0.13199 0.12819 -0.00475 8 1PZ 0.00394 -0.05087 0.18531 -0.07705 0.15712 9 3 C 1S -0.00198 0.05727 -0.01025 0.17809 0.15407 10 1PX 0.00161 0.02038 0.12744 -0.03426 0.11127 11 1PY -0.00009 0.25586 0.02808 0.35107 0.41077 12 1PZ -0.00723 0.01737 0.05439 -0.01799 0.05231 13 4 C 1S -0.00198 -0.05725 -0.01034 -0.17808 -0.15412 14 1PX 0.00162 -0.02059 0.12740 0.03416 -0.11136 15 1PY 0.00008 0.25589 -0.02763 0.35110 0.41069 16 1PZ -0.00725 -0.01756 0.05441 0.01783 -0.05251 17 5 C 1S 0.01176 -0.08316 -0.15400 -0.12645 0.13913 18 1PX -0.02289 0.08202 0.34115 0.16258 -0.31655 19 1PY -0.00962 0.18494 0.13240 0.12826 -0.00499 20 1PZ 0.00396 0.05057 0.18529 0.07697 -0.15715 21 6 C 1S -0.01911 -0.08196 0.11451 0.39548 -0.19898 22 1PX 0.00504 0.07265 0.38785 0.14483 -0.19348 23 1PY -0.00452 0.52268 0.09171 -0.25562 -0.12907 24 1PZ -0.02937 0.03246 0.15503 0.09899 -0.09960 25 7 H 1S 0.00009 0.18488 0.00221 0.03178 0.14757 26 8 H 1S 0.00613 0.07834 -0.15387 0.07876 -0.05763 27 9 H 1S 0.00613 -0.07816 -0.15398 -0.07875 0.05769 28 10 H 1S 0.00009 -0.18489 0.00196 -0.03179 -0.14752 29 11 C 1S 0.01706 -0.03405 0.08898 -0.07890 0.04562 30 1PX -0.03082 -0.09050 0.15587 -0.02002 0.00843 31 1PY -0.01362 0.10455 -0.05616 -0.00231 -0.05257 32 1PZ -0.00661 0.05412 0.11309 -0.03091 -0.04319 33 12 H 1S -0.00492 -0.15410 -0.04807 0.10112 0.04125 34 13 H 1S -0.00240 0.07990 0.13072 0.03385 -0.10497 35 14 C 1S 0.01707 0.03389 0.08907 0.07889 -0.04555 36 1PX -0.03083 0.09022 0.15603 0.01996 -0.00832 37 1PY 0.01360 0.10449 0.05643 -0.00235 -0.05248 38 1PZ -0.00663 -0.05433 0.11302 0.03088 0.04323 39 15 H 1S -0.00242 -0.08006 0.13063 -0.03388 0.10495 40 16 H 1S -0.00492 0.15420 -0.04790 -0.10116 -0.04122 41 17 S 1S -0.00216 0.00000 -0.00288 0.00000 0.00000 42 1PX 0.49651 -0.00001 0.01440 0.00000 0.00000 43 1PY 0.00024 -0.01027 0.00001 0.00649 0.00182 44 1PZ 0.57206 -0.00001 0.03019 -0.00001 0.00000 45 1D 0 -0.29058 0.00001 -0.01227 0.00000 0.00000 46 1D+1 0.03680 0.00000 0.00268 0.00000 0.00000 47 1D-1 -0.00028 -0.00270 -0.00002 0.00308 -0.00046 48 1D+2 0.16402 0.00000 0.00192 0.00000 0.00000 49 1D-2 -0.00010 -0.00136 0.00000 -0.00240 0.00191 50 18 O 1S -0.18064 0.00001 -0.00799 0.00000 0.00000 51 1PX -0.07633 0.00000 0.00047 0.00000 0.00000 52 1PY 0.00030 0.00356 0.00001 -0.00154 -0.00078 53 1PZ 0.33919 -0.00001 0.01154 0.00000 0.00000 54 19 O 1S 0.17990 0.00000 0.00640 0.00000 0.00000 55 1PX 0.34481 -0.00001 0.01373 0.00000 0.00000 56 1PY -0.00016 0.00150 0.00000 -0.00288 0.00097 57 1PZ -0.03852 0.00000 -0.00096 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.16993 0.17579 0.18356 0.19661 0.19751 1 1 C 1S 0.31555 -0.27506 0.10417 -0.07058 -0.08008 2 1PX -0.11630 0.34570 -0.15936 -0.10595 0.15531 3 1PY -0.21902 0.05424 -0.08100 0.06854 0.08399 4 1PZ -0.02554 0.09475 -0.05136 -0.07892 0.04220 5 2 C 1S -0.17029 0.11264 0.26933 0.11820 -0.24113 6 1PX -0.00613 0.12148 0.17264 0.02257 -0.22646 7 1PY -0.22449 0.02987 0.12064 0.19755 -0.13363 8 1PZ -0.00421 0.07734 0.07872 0.01252 -0.10427 9 3 C 1S 0.15731 -0.20305 -0.04224 -0.11961 0.39775 10 1PX -0.12770 0.11924 0.35368 0.08590 -0.09500 11 1PY -0.09345 -0.02628 0.03846 0.07284 -0.09689 12 1PZ -0.06095 0.04758 0.17197 0.04024 -0.04421 13 4 C 1S 0.15747 0.20290 -0.04217 -0.11994 -0.39765 14 1PX -0.12787 -0.11917 0.35363 0.08610 0.09498 15 1PY 0.09344 -0.02642 -0.03826 -0.07297 -0.09678 16 1PZ -0.06106 -0.04754 0.17199 0.04037 0.04424 17 5 C 1S -0.17033 -0.11249 0.26929 0.11846 0.24102 18 1PX -0.00641 -0.12153 0.17257 0.02293 0.22650 19 1PY 0.22448 0.02959 -0.12057 -0.19759 -0.13339 20 1PZ -0.00445 -0.07738 0.07874 0.01276 0.10435 21 6 C 1S 0.31570 0.27474 0.10414 -0.07053 0.08019 22 1PX -0.11678 -0.34565 -0.15940 -0.10604 -0.15527 23 1PY 0.21900 0.05387 0.08091 -0.06825 0.08405 24 1PZ -0.02580 -0.09478 -0.05143 -0.07884 -0.04218 25 7 H 1S -0.09701 -0.06948 -0.09161 0.09932 0.05844 26 8 H 1S -0.04698 0.04621 -0.30180 0.04188 -0.26642 27 9 H 1S -0.04698 -0.04611 -0.30182 0.04204 0.26634 28 10 H 1S -0.09699 0.06959 -0.09157 0.09917 -0.05849 29 11 C 1S -0.20017 -0.20478 -0.04022 -0.06918 -0.00443 30 1PX -0.22167 -0.31279 -0.19130 0.15834 -0.17235 31 1PY 0.26120 0.18510 0.05487 0.28340 0.06615 32 1PZ 0.00718 -0.11728 -0.11058 0.24010 -0.09953 33 12 H 1S -0.14047 -0.02174 -0.00205 -0.26046 -0.03947 34 13 H 1S 0.12310 -0.06956 -0.14349 0.37718 -0.15536 35 14 C 1S -0.20000 0.20498 -0.04021 -0.06914 0.00444 36 1PX -0.22127 0.31292 -0.19131 0.15884 0.17211 37 1PY -0.26118 0.18552 -0.05500 -0.28358 0.06662 38 1PZ 0.00749 0.11712 -0.11055 0.24065 0.09917 39 15 H 1S 0.12325 0.06941 -0.14352 0.37777 0.15492 40 16 H 1S -0.14052 0.02187 -0.00206 -0.26088 0.03986 41 17 S 1S 0.00784 0.00000 0.00387 0.00289 0.00000 42 1PX 0.04015 -0.00001 0.00359 0.01738 -0.00001 43 1PY 0.00000 0.01345 0.00000 0.00000 0.00172 44 1PZ -0.01009 0.00000 -0.00862 -0.00379 0.00001 45 1D 0 -0.00641 0.00000 0.00068 -0.00454 0.00000 46 1D+1 0.01543 0.00000 0.00240 0.01283 -0.00001 47 1D-1 0.00000 0.00384 0.00000 0.00000 0.00022 48 1D+2 0.00087 0.00000 -0.00185 0.00237 0.00000 49 1D-2 -0.00001 -0.00899 0.00000 0.00001 -0.00265 50 18 O 1S -0.00148 0.00000 0.00145 -0.00100 0.00000 51 1PX -0.01285 0.00001 -0.00125 -0.00737 0.00000 52 1PY 0.00000 -0.00443 0.00000 0.00000 0.00034 53 1PZ 0.00985 0.00000 -0.00032 0.00511 0.00000 54 19 O 1S 0.00597 0.00000 0.00008 0.00071 0.00000 55 1PX 0.00075 0.00000 -0.00132 -0.00510 0.00000 56 1PY 0.00000 -0.00695 0.00000 0.00001 0.00007 57 1PZ 0.01419 0.00000 -0.00003 0.01052 -0.00001 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S -0.03500 0.12521 0.04648 0.01199 0.10119 2 1PX 0.05233 -0.00720 -0.06689 0.03425 -0.02931 3 1PY -0.14210 -0.12585 -0.08071 -0.08563 -0.08251 4 1PZ 0.07370 0.01479 -0.02621 0.02002 -0.00293 5 2 C 1S 0.01536 -0.21959 -0.09683 -0.10844 0.17547 6 1PX 0.03869 0.13506 0.00459 -0.01369 0.20309 7 1PY -0.09038 0.28309 0.14859 -0.11812 -0.10193 8 1PZ 0.01052 0.06274 -0.00166 -0.00678 0.09850 9 3 C 1S 0.10929 -0.13545 0.04479 -0.07866 -0.30698 10 1PX 0.08394 -0.04256 0.04678 -0.32630 -0.08399 11 1PY 0.03310 0.06830 -0.04902 0.10402 0.24844 12 1PZ 0.04404 -0.02113 0.02384 -0.15805 -0.04224 13 4 C 1S -0.10945 -0.13539 0.04516 0.07820 -0.30836 14 1PX -0.08384 -0.04259 0.04716 0.32609 -0.08529 15 1PY 0.03297 -0.06843 0.04911 0.10379 -0.24629 16 1PZ -0.04401 -0.02112 0.02401 0.15792 -0.04280 17 5 C 1S -0.01530 -0.21951 -0.09675 0.10873 0.17171 18 1PX -0.03858 0.13510 0.00461 0.01398 0.20304 19 1PY -0.09073 -0.28289 -0.14846 -0.11787 0.09827 20 1PZ -0.01044 0.06286 -0.00160 0.00697 0.09842 21 6 C 1S 0.03502 0.12519 0.04651 -0.01190 0.10033 22 1PX -0.05250 -0.00725 -0.06674 -0.03417 -0.02838 23 1PY -0.14212 0.12584 0.08047 -0.08564 0.08439 24 1PZ -0.07375 0.01472 -0.02615 -0.01994 -0.00238 25 7 H 1S -0.09831 0.42373 0.18724 -0.03863 -0.21217 26 8 H 1S -0.14488 0.15610 -0.09278 0.36979 0.37154 27 9 H 1S 0.14495 0.15614 -0.09342 -0.36918 0.37268 28 10 H 1S 0.09858 0.42356 0.18711 0.03824 -0.20643 29 11 C 1S -0.01117 0.07086 -0.37388 0.21614 -0.13617 30 1PX 0.12418 -0.16911 0.05372 -0.06359 -0.04503 31 1PY 0.32373 0.05418 -0.18500 0.15587 -0.04521 32 1PZ 0.23214 -0.10050 0.03625 -0.03116 -0.02223 33 12 H 1S -0.33357 -0.10101 0.41305 -0.27397 0.13911 34 13 H 1S 0.34995 -0.17780 0.23242 -0.16726 0.03607 35 14 C 1S 0.01068 0.07100 -0.37455 -0.21565 -0.13694 36 1PX -0.12409 -0.16918 0.05392 0.06336 -0.04459 37 1PY 0.32335 -0.05437 0.18505 0.15557 0.04417 38 1PZ -0.23197 -0.10050 0.03646 0.03096 -0.02148 39 15 H 1S -0.34922 -0.17796 0.23327 0.16690 0.03766 40 16 H 1S 0.33363 -0.10116 0.41342 0.27335 0.13883 41 17 S 1S 0.00000 0.00304 -0.00416 0.00000 0.00091 42 1PX 0.00002 0.00198 0.00991 0.00000 0.00625 43 1PY 0.00315 0.00000 0.00000 -0.00606 -0.00003 44 1PZ 0.00000 -0.00791 0.01473 0.00000 0.00280 45 1D 0 -0.00001 -0.00013 0.00085 0.00000 -0.00030 46 1D+1 0.00001 0.00437 -0.00581 0.00001 0.00056 47 1D-1 0.00975 0.00000 0.00000 0.00028 -0.00003 48 1D+2 0.00000 -0.00746 0.01509 -0.00001 0.00345 49 1D-2 -0.00668 0.00000 0.00000 0.00180 0.00002 50 18 O 1S 0.00000 0.00161 -0.00452 0.00000 -0.00142 51 1PX -0.00001 -0.00106 -0.00113 0.00000 -0.00074 52 1PY -0.00247 0.00000 0.00001 0.00335 0.00002 53 1PZ 0.00001 -0.00203 0.00945 -0.00001 0.00413 54 19 O 1S 0.00000 0.00052 0.00182 0.00000 0.00089 55 1PX -0.00001 0.00111 -0.00051 0.00000 -0.00059 56 1PY -0.00392 0.00000 0.00001 0.00520 0.00002 57 1PZ 0.00001 -0.00054 0.00395 -0.00001 0.00161 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22059 0.28953 0.29293 0.30122 1 1 C 1S 0.06881 -0.05595 -0.00445 -0.00258 0.00107 2 1PX -0.06064 -0.17473 0.00185 0.00493 0.00484 3 1PY 0.14534 -0.09907 0.00303 -0.00071 -0.00201 4 1PZ -0.03930 -0.08888 -0.00173 -0.00151 -0.00397 5 2 C 1S 0.27859 0.11712 0.00123 -0.00084 -0.00123 6 1PX -0.00296 0.02584 -0.00206 -0.00037 0.00068 7 1PY -0.31552 0.19619 0.00045 -0.00023 -0.00060 8 1PZ 0.00169 0.00939 -0.00120 -0.00020 0.00130 9 3 C 1S 0.10965 -0.04526 0.00048 0.00030 -0.00005 10 1PX 0.06827 0.23721 -0.00003 -0.00046 -0.00021 11 1PY 0.18369 -0.07882 -0.00046 -0.00025 0.00007 12 1PZ 0.03311 0.11559 0.00047 -0.00012 -0.00015 13 4 C 1S -0.10577 0.04540 0.00048 -0.00030 -0.00005 14 1PX -0.06727 -0.23717 -0.00002 0.00046 -0.00021 15 1PY 0.18679 -0.07883 0.00046 -0.00026 -0.00007 16 1PZ -0.03267 -0.11555 0.00047 0.00012 -0.00015 17 5 C 1S -0.28092 -0.11718 0.00123 0.00084 -0.00123 18 1PX 0.00049 -0.02598 -0.00206 0.00037 0.00068 19 1PY -0.31691 0.19620 -0.00045 -0.00023 0.00060 20 1PZ -0.00278 -0.00953 -0.00120 0.00021 0.00130 21 6 C 1S -0.07005 0.05587 -0.00444 0.00259 0.00107 22 1PX 0.06099 0.17483 0.00184 -0.00492 0.00485 23 1PY 0.14438 -0.09908 -0.00303 -0.00070 0.00201 24 1PZ 0.03928 0.08897 -0.00172 0.00151 -0.00398 25 7 H 1S -0.45702 0.07108 -0.00022 0.00060 0.00030 26 8 H 1S -0.05478 -0.18915 -0.00038 0.00002 0.00013 27 9 H 1S 0.05010 0.18902 -0.00038 -0.00002 0.00013 28 10 H 1S 0.45988 -0.07105 -0.00022 -0.00060 0.00031 29 11 C 1S 0.06275 0.32459 0.00651 -0.01680 0.00768 30 1PX -0.03646 -0.06572 -0.00590 0.02064 -0.00856 31 1PY -0.06303 0.07727 -0.01964 0.02108 0.00395 32 1PZ -0.05556 -0.08741 0.00881 -0.02270 0.00775 33 12 H 1S 0.00449 -0.25967 0.00702 -0.00066 -0.00536 34 13 H 1S -0.11775 -0.29398 -0.00332 0.00365 -0.00461 35 14 C 1S -0.06102 -0.32415 0.00654 0.01678 0.00765 36 1PX 0.03701 0.06567 -0.00595 -0.02063 -0.00852 37 1PY -0.06352 0.07710 0.01968 0.02103 -0.00398 38 1PZ 0.05582 0.08732 0.00884 0.02266 0.00771 39 15 H 1S 0.11722 0.29373 -0.00333 -0.00365 -0.00461 40 16 H 1S -0.00622 0.25915 0.00702 0.00064 -0.00536 41 17 S 1S -0.00001 0.00000 0.09609 -0.00004 0.10052 42 1PX -0.00004 -0.00001 -0.00785 0.00000 -0.06094 43 1PY -0.00442 -0.01174 -0.00001 -0.03911 0.00004 44 1PZ -0.00001 0.00001 0.00186 0.00001 0.05301 45 1D 0 0.00001 0.00000 0.02937 0.00086 0.47303 46 1D+1 -0.00001 0.00000 0.93839 -0.00119 0.02376 47 1D-1 -0.00487 -0.00437 -0.00068 -0.68760 0.00130 48 1D+2 -0.00002 -0.00001 -0.13109 0.00104 0.83172 49 1D-2 0.00383 0.00709 0.00112 0.71474 -0.00043 50 18 O 1S 0.00001 0.00000 -0.05375 0.00003 -0.06400 51 1PX 0.00000 0.00000 -0.07972 0.00006 0.04717 52 1PY 0.00206 0.00641 0.00020 0.08159 0.00009 53 1PZ -0.00003 -0.00001 0.18696 -0.00015 0.16237 54 19 O 1S 0.00000 0.00000 -0.05796 0.00003 -0.06533 55 1PX 0.00001 0.00001 -0.20236 0.00012 -0.15792 56 1PY 0.00286 0.00923 0.00014 0.06882 0.00004 57 1PZ -0.00001 -0.00001 0.04774 -0.00006 -0.06920 56 57 V V Eigenvalues -- 0.30211 0.33742 1 1 C 1S -0.00028 -0.00060 2 1PX -0.00108 -0.00254 3 1PY 0.00240 0.00130 4 1PZ 0.00321 0.00101 5 2 C 1S 0.00024 0.00073 6 1PX 0.00003 -0.00015 7 1PY 0.00005 0.00024 8 1PZ -0.00088 -0.00069 9 3 C 1S -0.00006 -0.00009 10 1PX 0.00013 0.00027 11 1PY -0.00009 0.00003 12 1PZ -0.00011 -0.00007 13 4 C 1S 0.00006 -0.00009 14 1PX -0.00013 0.00027 15 1PY -0.00009 -0.00003 16 1PZ 0.00011 -0.00007 17 5 C 1S -0.00024 0.00073 18 1PX -0.00003 -0.00015 19 1PY 0.00005 -0.00025 20 1PZ 0.00088 -0.00069 21 6 C 1S 0.00028 -0.00060 22 1PX 0.00109 -0.00254 23 1PY 0.00241 -0.00130 24 1PZ -0.00321 0.00101 25 7 H 1S -0.00006 -0.00025 26 8 H 1S 0.00000 -0.00005 27 9 H 1S 0.00000 -0.00005 28 10 H 1S 0.00006 -0.00026 29 11 C 1S -0.00145 0.00004 30 1PX -0.00467 0.00153 31 1PY -0.00064 0.00145 32 1PZ -0.00250 0.00087 33 12 H 1S 0.00083 -0.00068 34 13 H 1S 0.00210 -0.00007 35 14 C 1S 0.00145 0.00004 36 1PX 0.00466 0.00153 37 1PY -0.00063 -0.00145 38 1PZ 0.00249 0.00087 39 15 H 1S -0.00210 -0.00008 40 16 H 1S -0.00083 -0.00068 41 17 S 1S -0.00002 0.00307 42 1PX 0.00002 0.14524 43 1PY -0.00017 0.00007 44 1PZ 0.00000 0.16717 45 1D 0 -0.00101 0.79012 46 1D+1 -0.00028 -0.08623 47 1D-1 0.70427 0.00073 48 1D+2 -0.00016 -0.44852 49 1D-2 0.67972 0.00027 50 18 O 1S 0.00001 -0.10004 51 1PX -0.00006 0.12657 52 1PY -0.14246 0.00010 53 1PZ 0.00008 0.18764 54 19 O 1S 0.00001 0.09604 55 1PX 0.00009 0.15992 56 1PY 0.14691 0.00005 57 1PZ -0.00010 0.14826 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08974 2 1PX 0.01976 0.94270 3 1PY 0.00771 -0.00490 0.95306 4 1PZ -0.01253 0.00564 0.00077 0.96338 5 2 C 1S 0.27605 0.36090 -0.21706 0.20108 1.11069 6 1PX -0.37503 -0.32152 0.27346 -0.35499 -0.00596 7 1PY 0.24086 0.27865 -0.07522 0.15614 -0.06962 8 1PZ -0.20265 -0.32411 0.14075 0.17909 0.00070 9 3 C 1S -0.00201 -0.00047 0.00201 -0.00401 0.31333 10 1PX 0.01730 0.01559 -0.01982 0.00601 -0.39821 11 1PY 0.00028 0.00730 0.00565 0.00396 -0.24801 12 1PZ 0.00981 -0.00240 -0.00879 0.01454 -0.19371 13 4 C 1S -0.02514 -0.01556 -0.00496 -0.00908 0.00185 14 1PX 0.00453 -0.02546 0.00579 0.05900 0.00824 15 1PY 0.01514 0.01941 -0.01572 0.01170 0.00488 16 1PZ 0.01567 0.05268 0.01247 -0.11656 0.00070 17 5 C 1S -0.01023 -0.00392 -0.01297 0.00530 -0.02083 18 1PX 0.01529 0.00686 0.02295 -0.00862 0.00141 19 1PY 0.01952 -0.00840 0.02447 -0.01354 0.01449 20 1PZ 0.01030 0.00367 0.01376 -0.00095 0.00003 21 6 C 1S 0.28035 0.01787 0.47534 -0.03294 -0.01022 22 1PX 0.01797 0.14524 0.01549 -0.12169 -0.00392 23 1PY -0.47538 -0.01539 -0.64836 0.03437 0.01297 24 1PZ -0.03267 -0.12166 -0.03383 0.37736 0.00529 25 7 H 1S -0.01544 -0.02231 0.00120 -0.01322 0.56942 26 8 H 1S 0.05082 0.05560 -0.03309 0.03255 -0.01937 27 9 H 1S 0.00624 0.00530 0.00059 0.00452 0.03965 28 10 H 1S 0.04039 0.00108 0.05943 -0.00655 0.00815 29 11 C 1S -0.01354 -0.00171 -0.01525 0.01058 0.01940 30 1PX -0.00956 0.00644 -0.02866 -0.00536 0.03149 31 1PY 0.02612 0.01953 0.02544 -0.01095 -0.01341 32 1PZ 0.00333 -0.00391 0.00788 -0.00251 -0.00475 33 12 H 1S 0.05028 0.00449 0.06752 -0.01675 -0.00635 34 13 H 1S -0.01353 -0.01204 -0.01501 0.03084 0.00395 35 14 C 1S 0.31227 -0.42877 -0.23848 -0.07956 -0.01885 36 1PX 0.43247 -0.24977 -0.35930 -0.47729 -0.02538 37 1PY 0.24962 -0.38291 -0.03797 0.08146 0.01368 38 1PZ 0.10418 -0.35207 -0.01674 0.54623 -0.01009 39 15 H 1S -0.00778 0.02188 0.01198 -0.02797 0.04778 40 16 H 1S -0.00524 0.01565 -0.00999 -0.00211 -0.01807 41 17 S 1S -0.01456 0.07028 -0.01807 -0.13249 0.00805 42 1PX 0.01360 -0.01577 0.00383 -0.00982 0.00449 43 1PY -0.00699 0.04477 -0.01230 -0.08880 -0.00626 44 1PZ 0.00207 -0.00686 0.00325 0.02896 -0.00560 45 1D 0 0.00010 -0.00921 0.00176 0.01910 -0.00001 46 1D+1 0.00383 -0.01702 0.00490 0.03724 -0.00253 47 1D-1 0.00132 -0.01281 0.00405 0.02437 0.00152 48 1D+2 0.01007 -0.02867 0.00692 0.03664 -0.00213 49 1D-2 -0.00312 0.01697 -0.00287 -0.02683 -0.00095 50 18 O 1S 0.00028 -0.00682 0.00134 0.01032 0.00025 51 1PX -0.01238 0.02865 -0.00493 -0.03411 0.00072 52 1PY 0.00416 -0.03518 0.00861 0.06987 0.00341 53 1PZ -0.00416 0.04193 -0.01075 -0.07782 0.00306 54 19 O 1S 0.00628 -0.01371 0.00272 0.01601 -0.00065 55 1PX 0.01531 -0.04523 0.00950 0.07096 -0.00504 56 1PY 0.00116 -0.03331 0.00950 0.06984 0.00415 57 1PZ 0.00890 -0.03395 0.00855 0.04854 0.00009 6 7 8 9 10 6 1PX 0.98470 7 1PY 0.00552 1.07192 8 1PZ -0.01957 0.00462 1.00483 9 3 C 1S 0.38426 0.26731 0.18306 1.10810 10 1PX -0.17886 -0.29526 -0.51088 0.05935 1.03479 11 1PY -0.29298 -0.07369 -0.13755 -0.02673 -0.03375 12 1PZ -0.51132 -0.13698 0.63709 0.02843 0.02423 13 4 C 1S -0.00235 -0.01294 -0.00130 0.26772 -0.00953 14 1PX 0.00698 -0.00656 0.00219 -0.00942 0.14205 15 1PY 0.02141 0.02069 0.00846 -0.47846 0.00102 16 1PZ 0.00656 -0.00616 0.00741 -0.00512 -0.11340 17 5 C 1S 0.00141 -0.01449 0.00004 0.00185 0.00824 18 1PX -0.07159 0.00297 0.10609 -0.00236 0.00698 19 1PY -0.00294 0.00792 0.00152 0.01294 0.00656 20 1PZ 0.10607 -0.00162 -0.23770 -0.00130 0.00220 21 6 C 1S 0.01529 -0.01951 0.01030 -0.02513 0.00453 22 1PX 0.00686 0.00840 0.00368 -0.01555 -0.02546 23 1PY -0.02295 0.02446 -0.01376 0.00495 -0.00575 24 1PZ -0.00860 0.01352 -0.00097 -0.00909 0.05900 25 7 H 1S -0.01394 -0.79723 -0.00117 -0.01629 0.01336 26 8 H 1S -0.01059 -0.01372 -0.00318 0.57105 0.63461 27 9 H 1S 0.04222 0.02949 0.01964 -0.01936 0.00215 28 10 H 1S -0.00129 0.00306 0.00018 0.04777 -0.00338 29 11 C 1S -0.02805 0.01743 -0.00333 0.00420 0.00092 30 1PX -0.02323 0.02678 -0.05382 0.00628 -0.00356 31 1PY 0.02640 -0.00883 -0.01537 -0.00513 -0.00217 32 1PZ -0.01729 -0.00470 0.05289 0.00195 0.00007 33 12 H 1S 0.00952 -0.00739 0.00217 -0.00125 -0.00192 34 13 H 1S -0.00382 0.00413 -0.00421 -0.00222 0.00726 35 14 C 1S 0.01371 0.00698 0.00859 0.02301 -0.01512 36 1PX 0.01823 -0.01516 0.01721 0.02771 -0.07456 37 1PY 0.00583 -0.00521 0.00403 0.00829 0.01710 38 1PZ 0.01439 -0.00827 -0.00628 0.00534 0.06731 39 15 H 1S -0.06165 0.02703 -0.00878 -0.00635 0.00437 40 16 H 1S 0.01893 -0.01236 0.00137 0.00447 -0.00693 41 17 S 1S 0.00825 0.00737 -0.04700 -0.00060 -0.02920 42 1PX 0.00374 0.00233 -0.01880 0.00044 -0.00750 43 1PY -0.00791 -0.00272 0.03579 0.00094 -0.01977 44 1PZ -0.00300 -0.00263 0.02125 0.00040 0.00670 45 1D 0 -0.00237 -0.00070 0.00643 -0.00010 0.00504 46 1D+1 -0.00371 -0.00174 0.01540 0.00013 0.00882 47 1D-1 0.00115 0.00053 -0.00604 -0.00027 0.00454 48 1D+2 -0.00150 -0.00227 0.01204 0.00054 0.00685 49 1D-2 -0.00183 -0.00037 0.00613 0.00013 -0.00470 50 18 O 1S -0.00017 -0.00025 0.00034 -0.00003 0.00207 51 1PX 0.00114 0.00198 -0.00866 -0.00046 -0.00678 52 1PY 0.00462 0.00142 -0.01916 -0.00069 0.01462 53 1PZ 0.00619 0.00320 -0.02505 -0.00010 -0.01806 54 19 O 1S -0.00002 -0.00074 0.00313 0.00032 0.00221 55 1PX -0.00538 -0.00415 0.02902 0.00099 0.01577 56 1PY 0.00357 0.00212 -0.01982 -0.00061 0.01443 57 1PZ -0.00292 -0.00118 0.00900 0.00017 0.00910 11 12 13 14 15 11 1PY 0.99096 12 1PZ -0.01697 0.99170 13 4 C 1S 0.47846 -0.00535 1.10810 14 1PX -0.00089 -0.11340 0.05934 1.03475 15 1PY -0.67067 0.00195 0.02675 0.03378 0.99099 16 1PZ -0.00152 0.31950 0.02842 0.02423 0.01698 17 5 C 1S -0.00487 0.00070 0.31333 -0.39827 0.24783 18 1PX -0.02141 0.00658 0.38431 -0.17895 0.29271 19 1PY 0.02069 0.00615 -0.26714 0.29500 -0.07342 20 1PZ -0.00846 0.00740 0.18320 -0.51109 0.13777 21 6 C 1S -0.01514 0.01568 -0.00201 0.01730 -0.00028 22 1PX -0.01939 0.05270 -0.00047 0.01560 -0.00730 23 1PY -0.01574 -0.01252 -0.00201 0.01983 0.00565 24 1PZ -0.01173 -0.11655 -0.00401 0.00598 -0.00396 25 7 H 1S 0.00332 0.00676 0.04777 -0.00336 -0.07319 26 8 H 1S -0.37229 0.30816 -0.01936 0.00214 0.02298 27 9 H 1S -0.02298 0.00107 0.57105 0.63451 0.37258 28 10 H 1S 0.07319 0.00013 -0.01629 0.01335 -0.00331 29 11 C 1S 0.00003 -0.00617 0.02301 -0.01512 0.01548 30 1PX 0.00248 0.00631 0.02772 -0.07457 0.02151 31 1PY -0.00207 0.01043 -0.00828 -0.01709 -0.00611 32 1PZ 0.00038 -0.00552 0.00535 0.06732 0.00291 33 12 H 1S 0.00139 0.00724 0.00447 -0.00692 0.00098 34 13 H 1S -0.00272 -0.01307 -0.00635 0.00436 -0.00363 35 14 C 1S -0.01550 -0.03753 0.00420 0.00092 -0.00003 36 1PX -0.02149 0.07732 0.00627 -0.00357 -0.00248 37 1PY -0.00615 -0.06652 0.00514 0.00217 -0.00208 38 1PZ -0.00296 -0.15301 0.00195 0.00009 -0.00038 39 15 H 1S 0.00363 0.01404 -0.00222 0.00726 0.00271 40 16 H 1S -0.00098 0.00053 -0.00125 -0.00192 -0.00139 41 17 S 1S -0.00066 0.06318 -0.00060 -0.02921 0.00068 42 1PX -0.00014 0.01382 0.00044 -0.00750 0.00014 43 1PY -0.00103 0.03582 -0.00094 0.01981 -0.00105 44 1PZ 0.00000 -0.01491 0.00040 0.00668 0.00000 45 1D 0 0.00018 -0.01027 -0.00010 0.00505 -0.00018 46 1D+1 0.00006 -0.01872 0.00013 0.00881 -0.00006 47 1D-1 0.00023 -0.00842 0.00027 -0.00453 0.00023 48 1D+2 0.00011 -0.01613 0.00054 0.00686 -0.00011 49 1D-2 -0.00014 0.00926 -0.00013 0.00471 -0.00014 50 18 O 1S 0.00006 -0.00437 -0.00003 0.00207 -0.00006 51 1PX -0.00017 0.01556 -0.00046 -0.00678 0.00018 52 1PY 0.00058 -0.02736 0.00069 -0.01466 0.00059 53 1PZ -0.00035 0.03849 -0.00010 -0.01805 0.00037 54 19 O 1S 0.00002 -0.00570 0.00032 0.00221 -0.00002 55 1PX 0.00009 -0.03578 0.00099 0.01576 -0.00010 56 1PY 0.00084 -0.02672 0.00061 -0.01446 0.00085 57 1PZ 0.00022 -0.02007 0.00017 0.00911 -0.00023 16 17 18 19 20 16 1PZ 0.99164 17 5 C 1S -0.19384 1.11069 18 1PX -0.51152 -0.00597 0.98471 19 1PY 0.13721 0.06963 -0.00555 1.07192 20 1PZ 0.63691 0.00067 -0.01958 -0.00466 1.00487 21 6 C 1S 0.00982 0.27607 -0.37499 -0.24105 -0.20256 22 1PX -0.00242 0.36084 -0.32136 -0.27885 -0.32397 23 1PY 0.00879 0.21725 -0.27370 -0.07548 -0.14070 24 1PZ 0.01458 0.20098 -0.35484 -0.15610 0.17924 25 7 H 1S 0.00017 0.00815 -0.00129 -0.00306 0.00018 26 8 H 1S 0.00105 0.03965 0.04222 -0.02948 0.01966 27 9 H 1S 0.30802 -0.01937 -0.01059 0.01372 -0.00319 28 10 H 1S 0.00676 0.56942 -0.01411 0.79722 -0.00154 29 11 C 1S -0.03755 -0.01885 0.01372 -0.00697 0.00859 30 1PX 0.07729 -0.02539 0.01824 0.01518 0.01724 31 1PY 0.06646 -0.01369 -0.00581 -0.00520 -0.00402 32 1PZ -0.15304 -0.01008 0.01440 0.00827 -0.00632 33 12 H 1S 0.00053 -0.01806 0.01893 0.01236 0.00136 34 13 H 1S 0.01405 0.04777 -0.06165 -0.02704 -0.00876 35 14 C 1S -0.00617 0.01940 -0.02804 -0.01743 -0.00333 36 1PX 0.00634 0.03148 -0.02322 -0.02681 -0.05381 37 1PY -0.01044 0.01341 -0.02641 -0.00883 0.01538 38 1PZ -0.00554 -0.00477 -0.01727 0.00473 0.05287 39 15 H 1S -0.01307 0.00395 -0.00382 -0.00413 -0.00420 40 16 H 1S 0.00724 -0.00635 0.00952 0.00740 0.00217 41 17 S 1S 0.06319 0.00805 0.00825 -0.00739 -0.04699 42 1PX 0.01381 0.00449 0.00374 -0.00234 -0.01881 43 1PY -0.03590 0.00626 0.00790 -0.00274 -0.03575 44 1PZ -0.01488 -0.00561 -0.00302 0.00265 0.02129 45 1D 0 -0.01028 -0.00001 -0.00237 0.00070 0.00642 46 1D+1 -0.01870 -0.00254 -0.00371 0.00174 0.01541 47 1D-1 0.00839 -0.00152 -0.00116 0.00053 0.00606 48 1D+2 -0.01614 -0.00212 -0.00149 0.00228 0.01203 49 1D-2 -0.00928 0.00095 0.00182 -0.00037 -0.00612 50 18 O 1S -0.00436 0.00025 -0.00017 0.00025 0.00034 51 1PX 0.01556 0.00072 0.00114 -0.00199 -0.00865 52 1PY 0.02746 -0.00341 -0.00461 0.00142 0.01911 53 1PZ 0.03845 0.00306 0.00620 -0.00321 -0.02508 54 19 O 1S -0.00570 -0.00065 -0.00002 0.00074 0.00313 55 1PX -0.03576 -0.00505 -0.00538 0.00417 0.02903 56 1PY 0.02677 -0.00415 -0.00356 0.00212 0.01979 57 1PZ -0.02009 0.00010 -0.00291 0.00118 0.00898 21 22 23 24 25 21 6 C 1S 1.08974 22 1PX 0.01976 0.94266 23 1PY -0.00768 0.00490 0.95303 24 1PZ -0.01253 0.00568 -0.00076 0.96328 25 7 H 1S 0.04038 0.00109 -0.05943 -0.00651 0.84452 26 8 H 1S 0.00624 0.00530 -0.00059 0.00452 -0.01430 27 9 H 1S 0.05083 0.05559 0.03312 0.03253 -0.01292 28 10 H 1S -0.01544 -0.02231 -0.00120 -0.01322 0.01121 29 11 C 1S 0.31225 -0.42883 0.23831 -0.07969 -0.00701 30 1PX 0.43256 -0.24998 0.35899 -0.47748 -0.01042 31 1PY -0.24940 0.38263 -0.03779 -0.08126 0.00586 32 1PZ 0.10433 -0.35231 0.01700 0.54617 0.00195 33 12 H 1S -0.00523 0.01564 0.01000 -0.00212 0.00889 34 13 H 1S -0.00778 0.02190 -0.01199 -0.02800 -0.00253 35 14 C 1S -0.01354 -0.00171 0.01526 0.01058 -0.01043 36 1PX -0.00955 0.00646 0.02865 -0.00540 -0.01274 37 1PY -0.02612 -0.01954 0.02544 0.01095 -0.00554 38 1PZ 0.00335 -0.00392 -0.00790 -0.00248 0.00573 39 15 H 1S -0.01353 -0.01204 0.01502 0.03083 0.00342 40 16 H 1S 0.05028 0.00451 -0.06753 -0.01672 0.01782 41 17 S 1S -0.01456 0.07028 0.01801 -0.13250 -0.00318 42 1PX 0.01360 -0.01577 -0.00384 -0.00979 0.00050 43 1PY 0.00700 -0.04486 -0.01228 0.08897 -0.00169 44 1PZ 0.00206 -0.00681 -0.00323 0.02887 0.00022 45 1D 0 0.00010 -0.00923 -0.00176 0.01914 0.00051 46 1D+1 0.00382 -0.01700 -0.00488 0.03720 0.00086 47 1D-1 -0.00131 0.01277 0.00403 -0.02432 0.00043 48 1D+2 0.01007 -0.02869 -0.00691 0.03667 0.00119 49 1D-2 0.00312 -0.01699 -0.00287 0.02687 -0.00036 50 18 O 1S 0.00028 -0.00681 -0.00134 0.01031 0.00039 51 1PX -0.01238 0.02865 0.00492 -0.03411 -0.00081 52 1PY -0.00418 0.03530 0.00861 -0.07008 0.00075 53 1PZ -0.00415 0.04187 0.01070 -0.07771 -0.00214 54 19 O 1S 0.00628 -0.01371 -0.00271 0.01600 0.00048 55 1PX 0.01531 -0.04520 -0.00945 0.07090 0.00175 56 1PY -0.00117 0.03337 0.00948 -0.06995 0.00095 57 1PZ 0.00890 -0.03398 -0.00854 0.04861 0.00164 26 27 28 29 30 26 8 H 1S 0.84977 27 9 H 1S -0.01116 0.84977 28 10 H 1S -0.01292 -0.01430 0.84451 29 11 C 1S 0.00506 -0.00722 -0.01043 1.13338 30 1PX 0.00820 -0.01058 -0.01274 -0.05874 1.05873 31 1PY -0.00177 0.00356 0.00553 0.02236 0.03756 32 1PZ -0.00153 -0.00330 0.00572 -0.00429 0.01726 33 12 H 1S -0.00033 -0.00398 0.01781 0.54793 -0.06044 34 13 H 1S 0.00078 0.01016 0.00342 0.55581 -0.51499 35 14 C 1S -0.00722 0.00506 -0.00701 -0.02740 0.02955 36 1PX -0.01057 0.00820 -0.01042 0.02956 -0.10364 37 1PY -0.00357 0.00177 -0.00586 -0.02999 0.06577 38 1PZ -0.00329 -0.00153 0.00196 -0.03010 0.12680 39 15 H 1S 0.01016 0.00078 -0.00253 0.00247 -0.00427 40 16 H 1S -0.00398 -0.00033 0.00889 0.01074 -0.01283 41 17 S 1S 0.00226 0.00226 -0.00318 0.01967 -0.10289 42 1PX 0.00054 0.00054 0.00050 0.04655 -0.06862 43 1PY -0.00167 0.00166 0.00169 0.07764 -0.14762 44 1PZ -0.00089 -0.00089 0.00022 -0.04716 0.09066 45 1D 0 -0.00017 -0.00017 0.00051 0.00119 0.00525 46 1D+1 -0.00054 -0.00054 0.00086 -0.01415 0.04038 47 1D-1 0.00033 -0.00033 -0.00043 -0.01850 0.03410 48 1D+2 -0.00076 -0.00076 0.00119 0.00043 0.01966 49 1D-2 -0.00019 0.00019 0.00036 0.01906 -0.03007 50 18 O 1S -0.00005 -0.00005 0.00039 0.00692 -0.00653 51 1PX 0.00068 0.00068 -0.00080 -0.01724 0.00912 52 1PY 0.00095 -0.00094 -0.00075 -0.03523 0.06268 53 1PZ 0.00097 0.00098 -0.00213 0.00571 -0.04634 54 19 O 1S -0.00029 -0.00029 0.00048 0.00243 0.00396 55 1PX -0.00153 -0.00153 0.00175 -0.01720 0.05712 56 1PY 0.00112 -0.00112 -0.00095 -0.03866 0.06328 57 1PZ -0.00035 -0.00035 0.00164 0.02213 -0.00254 31 32 33 34 35 31 1PY 1.13178 32 1PZ 0.03946 1.08884 33 12 H 1S 0.78901 0.18928 0.83410 34 13 H 1S -0.28483 -0.54321 0.01031 0.82428 35 14 C 1S 0.02998 -0.03011 0.01075 0.00247 1.13338 36 1PX -0.06574 0.12684 -0.01283 -0.00428 -0.05872 37 1PY 0.04656 -0.09638 0.00985 0.01405 -0.02240 38 1PZ 0.09627 -0.22582 0.00982 0.00304 -0.00429 39 15 H 1S -0.01404 0.00303 0.00040 0.03621 0.55582 40 16 H 1S -0.00985 0.00982 0.00325 0.00040 0.54793 41 17 S 1S -0.07510 0.17058 0.00854 -0.02239 0.01965 42 1PX -0.07580 0.12140 0.00118 0.00138 0.04653 43 1PY -0.09156 0.17915 0.00880 0.03521 -0.07763 44 1PZ 0.07778 -0.08671 0.00354 -0.04017 -0.04707 45 1D 0 0.00122 -0.03468 -0.00542 0.02077 0.00117 46 1D+1 0.03363 -0.05684 0.00289 0.00509 -0.01411 47 1D-1 0.02358 -0.03149 0.00124 -0.01396 0.01849 48 1D+2 0.00082 -0.02284 -0.00530 0.00666 0.00041 49 1D-2 -0.02437 0.04096 -0.00040 0.00677 -0.01906 50 18 O 1S -0.00615 -0.00633 -0.00181 0.01324 0.00693 51 1PX 0.01472 -0.00461 0.00365 -0.01698 -0.01723 52 1PY 0.03789 -0.07393 -0.00359 -0.01856 0.03521 53 1PZ -0.03107 0.10278 0.00287 -0.03155 0.00563 54 19 O 1S -0.00213 0.00407 0.00022 0.00335 0.00244 55 1PX 0.03395 -0.06274 0.00224 0.01414 -0.01715 56 1PY 0.03955 -0.07026 -0.00302 -0.01579 0.03866 57 1PZ -0.01060 -0.02371 -0.00523 0.01426 0.02210 36 37 38 39 40 36 1PX 1.05872 37 1PY -0.03755 1.13166 38 1PZ 0.01734 -0.03950 1.08881 39 15 H 1S -0.51517 0.28436 -0.54329 0.82431 40 16 H 1S -0.06017 -0.78892 0.18975 0.01029 0.83412 41 17 S 1S -0.10288 0.07515 0.17053 -0.02239 0.00854 42 1PX -0.06861 0.07582 0.12132 0.00138 0.00118 43 1PY 0.14769 -0.09167 -0.17918 -0.03521 -0.00878 44 1PZ 0.09051 -0.07769 -0.08648 -0.04015 0.00355 45 1D 0 0.00530 -0.00128 -0.03473 0.02074 -0.00542 46 1D+1 0.04034 -0.03362 -0.05676 0.00510 0.00289 47 1D-1 -0.03407 0.02358 0.03139 0.01400 -0.00125 48 1D+2 0.01969 -0.00085 -0.02288 0.00664 -0.00529 49 1D-2 0.03010 -0.02441 -0.04099 -0.00676 0.00041 50 18 O 1S -0.00655 0.00616 -0.00632 0.01324 -0.00181 51 1PX 0.00911 -0.01471 -0.00459 -0.01698 0.00365 52 1PY -0.06275 0.03796 0.07409 0.01849 0.00359 53 1PZ -0.04623 0.03104 0.10264 -0.03157 0.00286 54 19 O 1S 0.00395 0.00214 0.00408 0.00335 0.00022 55 1PX 0.05707 -0.03393 -0.06267 0.01416 0.00224 56 1PY -0.06333 0.03959 0.07028 0.01577 0.00300 57 1PZ -0.00249 0.01054 -0.02378 0.01425 -0.00523 41 42 43 44 45 41 17 S 1S 1.80174 42 1PX 0.17362 0.81611 43 1PY -0.00023 -0.00009 0.75529 44 1PZ -0.15798 -0.06321 0.00008 0.80750 45 1D 0 -0.05171 0.00861 0.00004 0.11628 0.10737 46 1D+1 -0.13557 -0.07298 0.00011 0.05052 0.06030 47 1D-1 -0.00006 -0.00003 0.03015 0.00013 0.00004 48 1D+2 -0.06566 -0.11428 0.00001 0.03133 -0.01231 49 1D-2 -0.00006 0.00001 -0.03300 0.00004 0.00001 50 18 O 1S 0.07166 0.08025 0.00024 0.35348 0.09139 51 1PX -0.13804 0.44829 -0.00018 -0.31124 -0.20529 52 1PY -0.00010 -0.00008 0.62553 -0.00085 -0.00043 53 1PZ -0.19797 -0.18993 -0.00089 -0.63397 -0.21262 54 19 O 1S 0.07022 -0.34376 0.00004 -0.12021 -0.00689 55 1PX 0.16752 -0.55714 0.00021 -0.30102 0.07063 56 1PY 0.00006 0.00012 0.61740 -0.00008 -0.00003 57 1PZ 0.16502 -0.42948 -0.00003 0.36554 -0.27883 46 47 48 49 50 46 1D+1 0.20227 47 1D-1 0.00007 0.05506 48 1D+2 0.08831 -0.00001 0.06769 49 1D-2 0.00007 0.03293 0.00002 0.04650 50 18 O 1S 0.08082 0.00011 0.02391 0.00004 1.87481 51 1PX 0.23498 -0.00013 0.16335 0.00010 0.07787 52 1PY -0.00032 0.26990 -0.00023 0.12248 0.00016 53 1PZ -0.30864 -0.00044 -0.09405 -0.00026 0.24879 54 19 O 1S 0.09596 0.00002 0.08109 0.00001 0.04358 55 1PX 0.35671 0.00005 0.18466 0.00004 0.07828 56 1PY -0.00009 -0.15474 -0.00002 -0.25325 -0.00009 57 1PZ -0.12342 -0.00010 0.14210 -0.00001 -0.07544 51 52 53 54 55 51 1PX 1.66815 52 1PY -0.00011 1.63619 53 1PZ -0.12499 -0.00010 1.46478 54 19 O 1S 0.08599 -0.00009 -0.06963 1.87419 55 1PX 0.10802 -0.00020 -0.08404 -0.23528 1.51518 56 1PY 0.00005 -0.27574 0.00033 0.00001 -0.00005 57 1PZ 0.25493 0.00022 0.13342 -0.10824 -0.14691 56 57 56 1PY 1.64443 57 1PZ 0.00005 1.63910 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08974 2 1PX 0.00000 0.94270 3 1PY 0.00000 0.00000 0.95306 4 1PZ 0.00000 0.00000 0.00000 0.96338 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11069 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.98470 7 1PY 0.00000 1.07192 8 1PZ 0.00000 0.00000 1.00483 9 3 C 1S 0.00000 0.00000 0.00000 1.10810 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03479 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.99096 12 1PZ 0.00000 0.99170 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03475 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99099 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 0.99164 17 5 C 1S 0.00000 1.11069 18 1PX 0.00000 0.00000 0.98471 19 1PY 0.00000 0.00000 0.00000 1.07192 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00487 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.08974 22 1PX 0.00000 0.94266 23 1PY 0.00000 0.00000 0.95303 24 1PZ 0.00000 0.00000 0.00000 0.96328 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84452 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.84977 27 9 H 1S 0.00000 0.84977 28 10 H 1S 0.00000 0.00000 0.84451 29 11 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.13178 32 1PZ 0.00000 1.08884 33 12 H 1S 0.00000 0.00000 0.83410 34 13 H 1S 0.00000 0.00000 0.00000 0.82428 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.13338 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PX 1.05872 37 1PY 0.00000 1.13166 38 1PZ 0.00000 0.00000 1.08881 39 15 H 1S 0.00000 0.00000 0.00000 0.82431 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 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 1.80174 42 1PX 0.00000 0.81611 43 1PY 0.00000 0.00000 0.75529 44 1PZ 0.00000 0.00000 0.00000 0.80750 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10737 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 0.20227 47 1D-1 0.00000 0.05506 48 1D+2 0.00000 0.00000 0.06769 49 1D-2 0.00000 0.00000 0.00000 0.04650 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 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 1.66815 52 1PY 0.00000 1.63619 53 1PZ 0.00000 0.00000 1.46478 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51518 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 1.64443 57 1PZ 0.00000 1.63910 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94270 3 1PY 0.95306 4 1PZ 0.96338 5 2 C 1S 1.11069 6 1PX 0.98470 7 1PY 1.07192 8 1PZ 1.00483 9 3 C 1S 1.10810 10 1PX 1.03479 11 1PY 0.99096 12 1PZ 0.99170 13 4 C 1S 1.10810 14 1PX 1.03475 15 1PY 0.99099 16 1PZ 0.99164 17 5 C 1S 1.11069 18 1PX 0.98471 19 1PY 1.07192 20 1PZ 1.00487 21 6 C 1S 1.08974 22 1PX 0.94266 23 1PY 0.95303 24 1PZ 0.96328 25 7 H 1S 0.84452 26 8 H 1S 0.84977 27 9 H 1S 0.84977 28 10 H 1S 0.84451 29 11 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13178 32 1PZ 1.08884 33 12 H 1S 0.83410 34 13 H 1S 0.82428 35 14 C 1S 1.13338 36 1PX 1.05872 37 1PY 1.13166 38 1PZ 1.08881 39 15 H 1S 0.82431 40 16 H 1S 0.83412 41 17 S 1S 1.80174 42 1PX 0.81611 43 1PY 0.75529 44 1PZ 0.80750 45 1D 0 0.10737 46 1D+1 0.20227 47 1D-1 0.05506 48 1D+2 0.06769 49 1D-2 0.04650 50 18 O 1S 1.87481 51 1PX 1.66815 52 1PY 1.63619 53 1PZ 1.46478 54 19 O 1S 1.87419 55 1PX 1.51518 56 1PY 1.64443 57 1PZ 1.63910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125549 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172200 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948710 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.844521 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849771 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849775 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.824282 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824307 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834121 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659533 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643927 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 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672904 Mulliken charges: 1 1 C 0.051119 2 C -0.172138 3 C -0.125549 4 C -0.125479 5 C -0.172200 6 C 0.051290 7 H 0.155479 8 H 0.150229 9 H 0.150225 10 H 0.155492 11 C -0.412728 12 H 0.165895 13 H 0.175718 14 C -0.412563 15 H 0.175693 16 H 0.165879 17 S 1.340467 18 O -0.643927 19 O -0.672904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051119 2 C -0.016659 3 C 0.024679 4 C 0.024746 5 C -0.016708 6 C 0.051290 11 C -0.071114 14 C -0.070990 17 S 1.340467 18 O -0.643927 19 O -0.672904 APT charges: 1 1 C 0.051119 2 C -0.172138 3 C -0.125549 4 C -0.125479 5 C -0.172200 6 C 0.051290 7 H 0.155479 8 H 0.150229 9 H 0.150225 10 H 0.155492 11 C -0.412728 12 H 0.165895 13 H 0.175718 14 C -0.412563 15 H 0.175693 16 H 0.165879 17 S 1.340467 18 O -0.643927 19 O -0.672904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051119 2 C -0.016659 3 C 0.024679 4 C 0.024746 5 C -0.016708 6 C 0.051290 11 C -0.071114 14 C -0.070990 17 S 1.340467 18 O -0.643927 19 O -0.672904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= -0.0029 Z= -1.9531 Tot= 3.7685 N-N= 3.377104758256D+02 E-N=-6.035199738049D+02 KE=-3.434117527650D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911278 2 O -1.109510 -1.101017 3 O -1.091782 -0.871260 4 O -1.031668 -1.024886 5 O -0.997328 -1.002861 6 O -0.910145 -0.910250 7 O -0.858972 -0.859473 8 O -0.782180 -0.777058 9 O -0.736736 -0.735604 10 O -0.731251 -0.607869 11 O -0.640870 -0.624415 12 O -0.619887 -0.575829 13 O -0.601201 -0.606869 14 O -0.554955 -0.472075 15 O -0.552544 -0.403022 16 O -0.541593 -0.426799 17 O -0.537175 -0.519986 18 O -0.532717 -0.426761 19 O -0.521924 -0.533822 20 O -0.512252 -0.481296 21 O -0.481913 -0.442134 22 O -0.466793 -0.448290 23 O -0.443619 -0.438848 24 O -0.435139 -0.269251 25 O -0.431655 -0.268670 26 O -0.415218 -0.381812 27 O -0.398902 -0.404877 28 O -0.329449 -0.291116 29 O -0.329429 -0.353158 30 V -0.054843 -0.293507 31 V -0.015585 -0.176852 32 V 0.016248 -0.263530 33 V 0.027784 -0.230570 34 V 0.046747 -0.097455 35 V 0.082051 -0.238586 36 V 0.102038 -0.037342 37 V 0.130765 -0.214238 38 V 0.134064 -0.206933 39 V 0.148554 -0.229282 40 V 0.159654 -0.195996 41 V 0.169932 -0.217929 42 V 0.175794 -0.197577 43 V 0.183564 -0.207579 44 V 0.196612 -0.235349 45 V 0.197514 -0.222738 46 V 0.201907 -0.240601 47 V 0.204240 -0.244152 48 V 0.208170 -0.268418 49 V 0.213878 -0.230419 50 V 0.215099 -0.230322 51 V 0.215316 -0.232415 52 V 0.220594 -0.224930 53 V 0.289529 -0.077382 54 V 0.292935 -0.123733 55 V 0.301222 -0.085605 56 V 0.302105 -0.106764 57 V 0.337416 -0.036232 Total kinetic energy from orbitals=-3.434117527650D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.075 0.009 83.340 27.274 0.003 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011442 0.000007839 0.000002398 2 6 0.000006543 0.000010942 0.000005971 3 6 -0.000005618 -0.000003890 -0.000005545 4 6 -0.000001683 -0.000000166 -0.000002612 5 6 -0.000009183 -0.000003957 -0.000002179 6 6 -0.000018911 -0.000016337 -0.000002940 7 1 0.000001033 -0.000000289 0.000000032 8 1 -0.000001007 0.000000103 0.000001350 9 1 -0.000000447 -0.000000112 0.000000279 10 1 -0.000000900 -0.000000291 -0.000000918 11 6 0.000018471 -0.000008540 -0.000001256 12 1 -0.000000911 -0.000001753 0.000005261 13 1 0.000005194 -0.000000819 0.000001798 14 6 -0.000003390 0.000006558 -0.000007103 15 1 -0.000000618 0.000002522 -0.000003149 16 1 -0.000001657 0.000005936 0.000005949 17 16 -0.000003024 0.000015619 0.000003873 18 8 0.000001555 -0.000006415 -0.000001731 19 8 0.000003113 -0.000006951 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018911 RMS 0.000006315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701808 -0.727350 -0.663213 2 6 0 1.844176 -1.412864 -0.079909 3 6 0 2.896932 -0.722522 0.426157 4 6 0 2.896761 0.723087 0.425822 5 6 0 1.843873 1.412953 -0.080606 6 6 0 0.701675 0.726914 -0.663618 7 1 0 1.826836 -2.502478 -0.079660 8 1 0 3.762938 -1.231753 0.847748 9 1 0 3.762625 1.232715 0.847229 10 1 0 1.826296 2.502566 -0.080863 11 6 0 -0.454128 1.404047 -0.998639 12 1 0 -0.572522 2.454842 -0.759244 13 1 0 -1.125858 1.094504 -1.794739 14 6 0 -0.453761 -1.405045 -0.997783 15 1 0 -1.125700 -1.096153 -1.793935 16 1 0 -0.571817 -2.455742 -0.757757 17 16 0 -1.759005 -0.000070 0.341405 18 8 0 -1.379523 0.000822 1.716070 19 8 0 -3.080187 -0.000002 -0.199012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454365 0.000000 3 C 2.450575 1.356823 0.000000 4 C 2.847382 2.434335 1.445609 0.000000 5 C 2.494923 2.825817 2.434337 1.356819 0.000000 6 C 1.454264 2.494930 2.847390 2.450571 1.454362 7 H 2.181125 1.089753 2.137569 3.435771 3.915469 8 H 3.450788 2.138924 1.089505 2.179376 3.396928 9 H 3.935974 3.396928 2.179376 1.089506 2.138919 10 H 3.469288 3.915471 3.435771 2.137562 1.089755 11 C 2.447764 3.749834 4.216864 3.704222 2.474606 12 H 3.429210 4.610973 4.851591 4.054539 2.717544 13 H 2.817777 4.248369 4.941336 4.609805 3.443684 14 C 1.380778 2.474484 3.704131 4.216823 3.749860 15 H 2.180443 3.443596 4.609769 4.941371 4.248467 16 H 2.149046 2.717369 4.054371 4.851479 4.610953 17 S 2.755683 3.893122 4.712416 4.712350 3.893001 18 O 3.243942 3.951744 4.524949 4.524711 3.951258 19 O 3.879176 5.124423 6.053001 6.052866 5.124142 6 7 8 9 10 6 C 0.000000 7 H 3.469290 0.000000 8 H 3.935979 2.494658 0.000000 9 H 3.450784 4.307908 2.464468 0.000000 10 H 2.181127 5.005045 4.307904 2.494643 0.000000 11 C 1.380808 4.616087 5.304737 4.606256 2.692470 12 H 2.149060 5.549215 5.913511 4.782034 2.493353 13 H 2.180466 4.959656 6.024494 5.558449 3.692590 14 C 2.447845 2.692292 4.606144 5.304692 4.616149 15 H 2.817887 3.692419 5.558386 6.024541 4.959806 16 H 3.429277 2.493098 4.781829 5.913381 5.549229 17 S 2.755635 4.392904 5.680253 5.680142 4.392708 18 O 3.243688 4.446560 5.358929 5.358557 4.445781 19 O 3.879014 5.509584 7.031449 7.031237 5.509118 11 12 13 14 15 11 C 0.000000 12 H 1.084204 0.000000 13 H 1.086651 1.796927 0.000000 14 C 2.809092 3.869074 2.708246 0.000000 15 H 2.708228 3.739807 2.190657 1.086634 0.000000 16 H 3.869088 4.910584 3.739859 1.084211 1.796923 17 S 2.338795 2.940367 2.482353 2.339025 2.482367 18 O 3.192968 3.577799 3.685956 3.193508 3.686179 19 O 3.083333 3.553660 2.750217 3.083877 2.750518 16 17 18 19 16 H 0.000000 17 S 2.940731 0.000000 18 O 3.578675 1.426083 0.000000 19 O 3.554543 1.427436 2.561210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207840 0.7029590 0.6560654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0013350613 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.082140 -0.000016 -0.037859 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369854013161E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=8.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060008 0.000981180 0.000640867 2 6 -0.000517106 0.000150375 -0.000487443 3 6 0.000225519 0.000523733 -0.000008477 4 6 0.000229650 -0.000527800 -0.000005307 5 6 -0.000532596 -0.000143758 -0.000495696 6 6 0.001030032 -0.000988995 0.000636082 7 1 -0.000017241 0.000016368 -0.000015506 8 1 -0.000015997 -0.000004549 -0.000003124 9 1 -0.000015433 0.000004522 -0.000004202 10 1 -0.000019139 -0.000016958 -0.000016471 11 6 -0.003538387 -0.002014069 0.002775284 12 1 -0.000222385 -0.000204534 0.000299926 13 1 0.000368935 0.000211544 -0.000126373 14 6 -0.003560504 0.002012810 0.002768186 15 1 0.000363169 -0.000209725 -0.000131296 16 1 -0.000223295 0.000208962 0.000300620 17 16 0.005028602 0.000017616 -0.005393934 18 8 -0.000314171 -0.000008466 -0.001241121 19 8 0.000670339 -0.000008257 0.000507984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393934 RMS 0.001406943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004812 at pt 43 Maximum DWI gradient std dev = 0.054928686 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704792 -0.724040 -0.660969 2 6 0 1.842716 -1.412103 -0.081603 3 6 0 2.897549 -0.720899 0.425990 4 6 0 2.897367 0.721474 0.425646 5 6 0 1.842383 1.412183 -0.082315 6 6 0 0.704637 0.723564 -0.661371 7 1 0 1.825875 -2.501555 -0.080595 8 1 0 3.762270 -1.232188 0.847609 9 1 0 3.761950 1.233177 0.847050 10 1 0 1.825280 2.501630 -0.081830 11 6 0 -0.467217 1.395207 -0.986443 12 1 0 -0.584394 2.445251 -0.742509 13 1 0 -1.114975 1.099945 -1.807834 14 6 0 -0.466888 -1.396176 -0.985602 15 1 0 -1.114843 -1.101534 -1.807051 16 1 0 -0.583790 -2.446097 -0.741013 17 16 0 -1.751070 -0.000041 0.332890 18 8 0 -1.380543 0.000792 1.712320 19 8 0 -3.078185 -0.000030 -0.197409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450506 0.000000 3 C 2.447380 1.359443 0.000000 4 C 2.842117 2.433463 1.442373 0.000000 5 C 2.488453 2.824286 2.433472 1.359447 0.000000 6 C 1.447603 2.488459 2.842127 2.447381 1.450505 7 H 2.180188 1.089582 2.139123 3.433990 3.913772 8 H 3.447055 2.140208 1.089459 2.177821 3.397561 9 H 3.930779 3.397552 2.177818 1.089460 2.140210 10 H 3.463501 3.913772 3.433997 2.139126 1.089582 11 C 2.443511 3.746401 4.218355 3.710571 2.480320 12 H 3.422434 4.605089 4.849106 4.056927 2.718884 13 H 2.820243 4.247140 4.940221 4.607663 3.438149 14 C 1.389240 2.480270 3.710529 4.218326 3.746403 15 H 2.183364 3.438136 4.607672 4.940255 4.247195 16 H 2.152286 2.718805 4.056837 4.849026 4.605054 17 S 2.746487 3.883430 4.705100 4.705014 3.883255 18 O 3.241374 3.950169 4.525213 4.524979 3.949682 19 O 3.879432 5.120803 6.051253 6.051115 5.120505 6 7 8 9 10 6 C 0.000000 7 H 3.463504 0.000000 8 H 3.930789 2.494490 0.000000 9 H 3.447056 4.307799 2.465365 0.000000 10 H 2.180190 5.003185 4.307805 2.494490 0.000000 11 C 1.389251 4.611245 5.306176 4.612353 2.701488 12 H 2.152300 5.542420 5.911474 4.783986 2.499241 13 H 2.183353 4.960116 6.023100 5.554327 3.686313 14 C 2.443541 2.701419 4.612302 5.306145 4.611261 15 H 2.820296 3.686262 5.554324 6.023141 4.960191 16 H 3.422446 2.499143 4.783883 5.911383 5.542395 17 S 2.746390 4.384413 5.672745 5.672616 4.384134 18 O 3.241108 4.444929 5.358777 5.358423 4.444150 19 O 3.879251 5.506457 7.028662 7.028451 5.505963 11 12 13 14 15 11 C 0.000000 12 H 1.084356 0.000000 13 H 1.086947 1.796185 0.000000 14 C 2.791383 3.850904 2.706788 0.000000 15 H 2.706757 3.740897 2.201479 1.086940 0.000000 16 H 3.850901 4.891349 3.740946 1.084354 1.796192 17 S 2.309899 2.914974 2.489435 2.310138 2.489462 18 O 3.172046 3.554633 3.697316 3.172548 3.697525 19 O 3.063725 3.534901 2.767238 3.064203 2.767484 16 17 18 19 16 H 0.000000 17 S 2.915305 0.000000 18 O 3.555408 1.428326 0.000000 19 O 3.535640 1.429143 2.555201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360688 0.7046651 0.6574802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2762931814 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000057 0.000001 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263258098971E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002111992 0.001976970 0.001448606 2 6 -0.001057455 0.000385246 -0.001119766 3 6 0.000485261 0.001132013 -0.000035811 4 6 0.000484730 -0.001130318 -0.000036696 5 6 -0.001060286 -0.000387692 -0.001121744 6 6 0.002111785 -0.001980592 0.001449128 7 1 -0.000045905 0.000042708 -0.000038945 8 1 -0.000036037 -0.000017454 -0.000003773 9 1 -0.000036175 0.000017796 -0.000004140 10 1 -0.000046346 -0.000042884 -0.000039288 11 6 -0.008007788 -0.004970224 0.006711015 12 1 -0.000536939 -0.000454342 0.000727082 13 1 0.000715422 0.000393444 -0.000448357 14 6 -0.008012616 0.004975658 0.006707050 15 1 0.000715306 -0.000392704 -0.000448304 16 1 -0.000538388 0.000455359 0.000726995 17 16 0.011930351 0.000014568 -0.012780686 18 8 -0.000748384 -0.000009542 -0.002870930 19 8 0.001571471 -0.000008012 0.001178563 ------------------------------------------------------------------- Cartesian Forces: Max 0.012780686 RMS 0.003295352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005560 at pt 69 Maximum DWI gradient std dev = 0.025404862 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48843 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708197 -0.720682 -0.658477 2 6 0 1.841072 -1.411373 -0.083504 3 6 0 2.898309 -0.719019 0.425885 4 6 0 2.898127 0.719596 0.425539 5 6 0 1.840735 1.411448 -0.084219 6 6 0 0.708043 0.720202 -0.658878 7 1 0 1.824930 -2.500646 -0.081371 8 1 0 3.761514 -1.232651 0.847620 9 1 0 3.761192 1.233645 0.847055 10 1 0 1.824329 2.500719 -0.082612 11 6 0 -0.480755 1.386444 -0.974479 12 1 0 -0.595278 2.436222 -0.727420 13 1 0 -1.102885 1.106729 -1.821109 14 6 0 -0.480433 -1.387405 -0.973644 15 1 0 -1.102755 -1.108308 -1.820326 16 1 0 -0.594699 -2.437053 -0.725924 17 16 0 -1.743306 -0.000033 0.324569 18 8 0 -1.381499 0.000782 1.708640 19 8 0 -3.076144 -0.000039 -0.195900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446048 0.000000 3 C 2.443857 1.362564 0.000000 4 C 2.836422 2.432596 1.438616 0.000000 5 C 2.481611 2.822821 2.432604 1.362568 0.000000 6 C 1.440883 2.481616 2.836430 2.443856 1.446046 7 H 2.179086 1.089395 2.140945 3.432007 3.912127 8 H 3.442845 2.141735 1.089403 2.175973 3.398378 9 H 3.925149 3.398370 2.175971 1.089404 2.141737 10 H 3.457570 3.912127 3.432013 2.140948 1.089395 11 C 2.439968 3.743327 4.220435 3.717739 2.486465 12 H 3.416116 4.599394 4.846733 4.059557 2.719932 13 H 2.823324 4.245820 4.938815 4.604932 3.431405 14 C 1.398818 2.486425 3.717704 4.220407 3.743325 15 H 2.186252 3.431402 4.604946 4.938847 4.245866 16 H 2.155926 2.719872 4.059484 4.846662 4.599357 17 S 2.737806 3.873780 4.698064 4.697975 3.873596 18 O 3.238916 3.948534 4.525520 4.525289 3.948052 19 O 3.880018 5.116983 6.049599 6.049462 5.116686 6 7 8 9 10 6 C 0.000000 7 H 3.457573 0.000000 8 H 3.925157 2.494232 0.000000 9 H 3.442844 4.307669 2.466296 0.000000 10 H 2.179087 5.001365 4.307675 2.494232 0.000000 11 C 1.398830 4.606875 5.308159 4.619031 2.711171 12 H 2.155939 5.536015 5.909570 4.785812 2.504883 13 H 2.186239 4.961042 6.021394 5.549274 3.678880 14 C 2.439991 2.711117 4.618990 5.308129 4.606883 15 H 2.823367 3.678847 5.549281 6.021433 4.961104 16 H 3.416121 2.504815 4.785730 5.909490 5.535985 17 S 2.737703 4.376090 5.665331 5.665197 4.375795 18 O 3.238655 4.443249 5.358478 5.358129 4.442477 19 O 3.879841 5.503334 7.025798 7.025589 5.502841 11 12 13 14 15 11 C 0.000000 12 H 1.084522 0.000000 13 H 1.087229 1.794818 0.000000 14 C 2.773849 3.833268 2.706723 0.000000 15 H 2.706683 3.743751 2.215038 1.087222 0.000000 16 H 3.833261 4.873275 3.743804 1.084519 1.794826 17 S 2.281202 2.891365 2.497798 2.281448 2.497830 18 O 3.151273 3.533257 3.709430 3.151766 3.709633 19 O 3.043775 3.517468 2.785676 3.044238 2.785908 16 17 18 19 16 H 0.000000 17 S 2.891695 0.000000 18 O 3.534005 1.430579 0.000000 19 O 3.518172 1.430855 2.549333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511890 0.7062980 0.6588454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5406379395 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604229982685E-03 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003437632 0.003030350 0.002539687 2 6 -0.001729842 0.000670643 -0.001964793 3 6 0.000843652 0.001957710 -0.000063143 4 6 0.000843622 -0.001956138 -0.000063449 5 6 -0.001731160 -0.000673408 -0.001966480 6 6 0.003438571 -0.003031892 0.002540730 7 1 -0.000077745 0.000073189 -0.000057242 8 1 -0.000066579 -0.000036025 0.000007165 9 1 -0.000066677 0.000036298 0.000006876 10 1 -0.000077994 -0.000073345 -0.000057549 11 6 -0.013405120 -0.008534583 0.011355130 12 1 -0.000859855 -0.000735953 0.001166416 13 1 0.001155082 0.000665278 -0.000859694 14 6 -0.013409707 0.008541393 0.011349292 15 1 0.001155072 -0.000664653 -0.000859751 16 1 -0.000861369 0.000737081 0.001166378 17 16 0.019869112 0.000014843 -0.021310943 18 8 -0.001178470 -0.000011745 -0.004808516 19 8 0.002721774 -0.000009043 0.001879886 ------------------------------------------------------------------- Cartesian Forces: Max 0.021310943 RMS 0.005519407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003313 at pt 70 Maximum DWI gradient std dev = 0.010975401 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73267 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711732 -0.717576 -0.655785 2 6 0 1.839326 -1.410677 -0.085557 3 6 0 2.899176 -0.716978 0.425806 4 6 0 2.898994 0.717556 0.425460 5 6 0 1.838989 1.410750 -0.086274 6 6 0 0.711579 0.717095 -0.656185 7 1 0 1.824027 -2.499772 -0.082015 8 1 0 3.760676 -1.233147 0.847777 9 1 0 3.760353 1.234143 0.847208 10 1 0 1.823424 2.499843 -0.083259 11 6 0 -0.494512 1.377643 -0.962617 12 1 0 -0.605604 2.427481 -0.713315 13 1 0 -1.090072 1.114454 -1.833832 14 6 0 -0.494194 -1.378597 -0.961788 15 1 0 -1.089943 -1.116029 -1.833051 16 1 0 -0.605041 -2.428299 -0.711819 17 16 0 -1.735652 -0.000029 0.316350 18 8 0 -1.382369 0.000773 1.704915 19 8 0 -3.074008 -0.000045 -0.194491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441186 0.000000 3 C 2.440236 1.366014 0.000000 4 C 2.830691 2.431751 1.434534 0.000000 5 C 2.474838 2.821428 2.431759 1.366017 0.000000 6 C 1.434672 2.474843 2.830698 2.440234 1.441183 7 H 2.177759 1.089208 2.142938 3.429911 3.910553 8 H 3.438396 2.143411 1.089344 2.173957 3.399341 9 H 3.919475 3.399334 2.173955 1.089345 2.143413 10 H 3.451874 3.910554 3.429917 2.142940 1.089208 11 C 2.437030 3.740423 4.222828 3.725367 2.492850 12 H 3.410289 4.593825 4.844451 4.062372 2.720838 13 H 2.826770 4.244305 4.937024 4.601584 3.423616 14 C 1.408845 2.492815 3.725334 4.222800 3.740418 15 H 2.188779 3.423619 4.601603 4.937057 4.244347 16 H 2.159537 2.720788 4.062308 4.844385 4.593787 17 S 2.729397 3.864185 4.691229 4.691138 3.863995 18 O 3.236385 3.946810 4.525806 4.525578 3.946332 19 O 3.880653 5.112983 6.047949 6.047813 5.112689 6 7 8 9 10 6 C 0.000000 7 H 3.451876 0.000000 8 H 3.919481 2.493885 0.000000 9 H 3.438394 4.307545 2.467290 0.000000 10 H 2.177759 4.999616 4.307550 2.493884 0.000000 11 C 1.408857 4.602764 5.310402 4.626006 2.721292 12 H 2.159550 5.529871 5.907758 4.787574 2.510455 13 H 2.188765 4.962204 6.019303 5.543368 3.670459 14 C 2.437049 2.721246 4.625970 5.310372 4.602767 15 H 2.826807 3.670435 5.543379 6.019341 4.962258 16 H 3.410291 2.510405 4.787505 5.907682 5.529838 17 S 2.729291 4.367920 5.657969 5.657832 4.367616 18 O 3.236128 4.441489 5.357999 5.357654 4.440724 19 O 3.880479 5.500184 7.022802 7.022595 5.499696 11 12 13 14 15 11 C 0.000000 12 H 1.084736 0.000000 13 H 1.087647 1.792849 0.000000 14 C 2.756240 3.815807 2.707551 0.000000 15 H 2.707507 3.747646 2.230483 1.087639 0.000000 16 H 3.815797 4.855780 3.747701 1.084733 1.792859 17 S 2.252590 2.868801 2.506417 2.252844 2.506455 18 O 3.130461 3.512850 3.721351 3.130946 3.721554 19 O 3.023548 3.500725 2.804558 3.024002 2.804783 16 17 18 19 16 H 0.000000 17 S 2.869130 0.000000 18 O 3.513578 1.432802 0.000000 19 O 3.501405 1.432534 2.543498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663086 0.7079024 0.6601810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8023708895 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247235797474E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004657228 0.003724820 0.003773574 2 6 -0.002410337 0.000907313 -0.002886856 3 6 0.001250439 0.002833736 -0.000104836 4 6 0.001250921 -0.002832269 -0.000104559 5 6 -0.002410862 -0.000910437 -0.002888460 6 6 0.004658513 -0.003724674 0.003774998 7 1 -0.000104497 0.000098872 -0.000068358 8 1 -0.000101083 -0.000058259 0.000024963 9 1 -0.000101148 0.000058482 0.000024697 10 1 -0.000104633 -0.000099022 -0.000068672 11 6 -0.018864834 -0.012200078 0.016066734 12 1 -0.001175553 -0.001012200 0.001579574 13 1 0.001602309 0.000977440 -0.001204220 14 6 -0.018870304 0.012209021 0.016058872 15 1 0.001602424 -0.000976979 -0.001204335 16 1 -0.001177247 0.001013632 0.001579622 17 16 0.027755229 0.000014871 -0.029895864 18 8 -0.001500568 -0.000014080 -0.006941199 19 8 0.004044004 -0.000010189 0.002484328 ------------------------------------------------------------------- Cartesian Forces: Max 0.029895864 RMS 0.007759082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002989 at pt 13 Maximum DWI gradient std dev = 0.007484656 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97693 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715111 -0.714942 -0.652931 2 6 0 1.837569 -1.410035 -0.087707 3 6 0 2.900106 -0.714880 0.425714 4 6 0 2.899924 0.715460 0.425369 5 6 0 1.837231 1.410106 -0.088424 6 6 0 0.714959 0.714462 -0.653329 7 1 0 1.823184 -2.498960 -0.082562 8 1 0 3.759776 -1.233687 0.848039 9 1 0 3.759453 1.234685 0.847468 10 1 0 1.822581 2.499030 -0.083809 11 6 0 -0.508304 1.368703 -0.950718 12 1 0 -0.615787 2.418806 -0.699640 13 1 0 -1.077033 1.122765 -1.845374 14 6 0 -0.507990 -1.369650 -0.949895 15 1 0 -1.076903 -1.124338 -1.844594 16 1 0 -0.615237 -2.419611 -0.698143 17 16 0 -1.728038 -0.000025 0.308128 18 8 0 -1.383145 0.000766 1.701030 19 8 0 -3.071722 -0.000050 -0.193172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436156 0.000000 3 C 2.436735 1.369608 0.000000 4 C 2.825277 2.430961 1.430340 0.000000 5 C 2.468532 2.820141 2.430968 1.369611 0.000000 6 C 1.429405 2.468536 2.825283 2.436733 1.436152 7 H 2.176205 1.089032 2.145004 3.427806 3.909095 8 H 3.433947 2.145134 1.089290 2.171904 3.400409 9 H 3.914111 3.400403 2.171903 1.089290 2.145135 10 H 3.446739 3.909096 3.427811 2.145006 1.089032 11 C 2.434543 3.737552 4.225298 3.733144 2.499360 12 H 3.404974 4.588402 4.842304 4.065372 2.721829 13 H 2.830348 4.242567 4.934816 4.597647 3.415022 14 C 1.418734 2.499329 3.733114 4.225271 3.737545 15 H 2.190657 3.415029 4.597668 4.934850 4.242607 16 H 2.162814 2.721788 4.065316 4.842241 4.588364 17 S 2.720977 3.854655 4.684502 4.684410 3.854461 18 O 3.233581 3.944988 4.526015 4.525790 3.944516 19 O 3.881050 5.108847 6.046216 6.046082 5.108555 6 7 8 9 10 6 C 0.000000 7 H 3.446741 0.000000 8 H 3.914116 2.493455 0.000000 9 H 3.433944 4.307459 2.468373 0.000000 10 H 2.176204 4.997990 4.307463 2.493455 0.000000 11 C 1.418747 4.598734 5.312671 4.633054 2.731702 12 H 2.162825 5.523928 5.906061 4.789405 2.516211 13 H 2.190643 4.963433 6.016815 5.536743 3.661281 14 C 2.434559 2.731663 4.633020 5.312641 4.598734 15 H 2.830382 3.661264 5.536758 6.016854 4.963483 16 H 3.404973 2.516175 4.789346 5.905989 5.523892 17 S 2.720868 4.359873 5.650622 5.650483 4.359562 18 O 3.233328 4.439637 5.357341 5.356999 4.438879 19 O 3.880879 5.496989 7.019640 7.019434 5.496504 11 12 13 14 15 11 C 0.000000 12 H 1.085038 0.000000 13 H 1.088277 1.790300 0.000000 14 C 2.738354 3.798243 2.708843 0.000000 15 H 2.708795 3.751988 2.247103 1.088268 0.000000 16 H 3.798230 4.838416 3.752043 1.085034 1.790312 17 S 2.223929 2.846654 2.514366 2.224188 2.514412 18 O 3.109400 3.492702 3.732233 3.109878 3.732438 19 O 3.003077 3.484105 2.822989 3.003524 2.823211 16 17 18 19 16 H 0.000000 17 S 2.846981 0.000000 18 O 3.493413 1.434967 0.000000 19 O 3.484765 1.434150 2.537577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815845 0.7095206 0.6615037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0683145704 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652320392931E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005339124 0.003810894 0.004954766 2 6 -0.002925877 0.001032533 -0.003703523 3 6 0.001613668 0.003532001 -0.000191364 4 6 0.001614574 -0.003530596 -0.000190644 5 6 -0.002925786 -0.001035978 -0.003705019 6 6 0.005340483 -0.003809417 0.004956284 7 1 -0.000119253 0.000112705 -0.000073977 8 1 -0.000132694 -0.000081088 0.000043452 9 1 -0.000132736 0.000081272 0.000043185 10 1 -0.000119296 -0.000112837 -0.000074311 11 6 -0.023435749 -0.015510786 0.020266332 12 1 -0.001470656 -0.001259591 0.001947766 13 1 0.001952004 0.001256030 -0.001365359 14 6 -0.023442667 0.015522399 0.020257079 15 1 0.001952307 -0.001255703 -0.001365544 16 1 -0.001472560 0.001261354 0.001947894 17 16 0.034593445 0.000014383 -0.037537035 18 8 -0.001649062 -0.000016294 -0.009117686 19 8 0.005420730 -0.000011280 0.002907703 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537035 RMS 0.009708601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005915875 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22118 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718128 -0.712867 -0.649939 2 6 0 1.835872 -1.409466 -0.089901 3 6 0 2.901061 -0.712817 0.425576 4 6 0 2.900880 0.713397 0.425232 5 6 0 1.835535 1.409535 -0.090619 6 6 0 0.717976 0.712388 -0.650337 7 1 0 1.822425 -2.498234 -0.083047 8 1 0 3.758839 -1.234276 0.848365 9 1 0 3.758515 1.235276 0.847793 10 1 0 1.821822 2.498303 -0.084296 11 6 0 -0.521992 1.359575 -0.938691 12 1 0 -0.626124 2.410048 -0.685984 13 1 0 -1.064219 1.131360 -1.855271 14 6 0 -0.521682 -1.360515 -0.937873 15 1 0 -1.064087 -1.132931 -1.854493 16 1 0 -0.625588 -2.410841 -0.684486 17 16 0 -1.720420 -0.000022 0.299828 18 8 0 -1.383816 0.000759 1.696898 19 8 0 -3.069251 -0.000055 -0.191938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431169 0.000000 3 C 2.433502 1.373195 0.000000 4 C 2.820395 2.430257 1.426213 0.000000 5 C 2.462931 2.819001 2.430263 1.373197 0.000000 6 C 1.425256 2.462934 2.820400 2.433499 1.431165 7 H 2.174483 1.088873 2.147060 3.425782 3.907798 8 H 3.429680 2.146820 1.089244 2.169923 3.401548 9 H 3.909274 3.401542 2.169921 1.089245 2.146821 10 H 3.442341 3.907798 3.425787 2.147062 1.088873 11 C 2.432343 3.734642 4.227685 3.740840 2.505923 12 H 3.400134 4.583168 4.840339 4.068560 2.723096 13 H 2.833860 4.240620 4.932210 4.593190 3.405870 14 C 1.428104 2.505896 3.740812 4.227658 3.734633 15 H 2.191733 3.405880 4.593213 4.932244 4.240659 16 H 2.165613 2.723062 4.068510 4.840280 4.583129 17 S 2.712328 3.845209 4.677817 4.677724 3.845011 18 O 3.230337 3.943067 4.526104 4.525882 3.942599 19 O 3.880993 5.104614 6.044334 6.044202 5.104325 6 7 8 9 10 6 C 0.000000 7 H 3.442343 0.000000 8 H 3.909278 2.492953 0.000000 9 H 3.429677 4.307436 2.469552 0.000000 10 H 2.174482 4.996538 4.307440 2.492952 0.000000 11 C 1.428117 4.594683 5.314804 4.640013 2.742290 12 H 2.165624 5.518167 5.904509 4.791412 2.522351 13 H 2.191717 4.964620 6.013965 5.529568 3.651591 14 C 2.432356 2.742257 4.639982 5.314774 4.594680 15 H 2.833892 3.651579 5.529586 6.014004 4.964668 16 H 3.400131 2.522327 4.791360 5.904439 5.518128 17 S 2.712217 4.351943 5.643275 5.643134 4.351627 18 O 3.230087 4.437697 5.356512 5.356173 4.436947 19 O 3.880824 5.493747 7.016291 7.016087 5.493266 11 12 13 14 15 11 C 0.000000 12 H 1.085448 0.000000 13 H 1.089134 1.787233 0.000000 14 C 2.720090 3.780410 2.710241 0.000000 15 H 2.710193 3.756318 2.264292 1.089124 0.000000 16 H 3.780395 4.820889 3.756371 1.085443 1.787247 17 S 2.195145 2.824491 2.520928 2.195408 2.520983 18 O 3.087952 3.472304 3.741431 3.088423 3.741638 19 O 2.982409 3.467210 2.840234 2.982847 2.840454 16 17 18 19 16 H 0.000000 17 S 2.824815 0.000000 18 O 3.472997 1.437048 0.000000 19 O 3.467850 1.435681 2.531480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971356 0.7111830 0.6628250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3433772569 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113622391467E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005336893 0.003364522 0.005967654 2 6 -0.003194998 0.001028208 -0.004306333 3 6 0.001874968 0.003933832 -0.000337427 4 6 0.001876202 -0.003932511 -0.000336430 5 6 -0.003194426 -0.001031838 -0.004307726 6 6 0.005338188 -0.003362070 0.005968984 7 1 -0.000120138 0.000112979 -0.000077366 8 1 -0.000156671 -0.000101668 0.000057460 9 1 -0.000156691 0.000101818 0.000057183 10 1 -0.000120101 -0.000113089 -0.000077722 11 6 -0.026663412 -0.018195473 0.023657354 12 1 -0.001733027 -0.001465079 0.002263166 13 1 0.002147397 0.001457321 -0.001319568 14 6 -0.026672141 0.018210110 0.023647510 15 1 0.002147914 -0.001457072 -0.001319800 16 1 -0.001735136 0.001467166 0.002263371 17 16 0.039893953 0.000013301 -0.043719568 18 8 -0.001611645 -0.000018237 -0.011206642 19 8 0.006742871 -0.000012218 0.003125900 ------------------------------------------------------------------- Cartesian Forces: Max 0.043719568 RMS 0.011220743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004696624 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46544 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720668 -0.711335 -0.646818 2 6 0 1.834280 -1.408987 -0.092101 3 6 0 2.902016 -0.710849 0.425368 4 6 0 2.901836 0.711430 0.425024 5 6 0 1.833943 1.409054 -0.092820 6 6 0 0.720517 0.710857 -0.647216 7 1 0 1.821771 -2.497615 -0.083503 8 1 0 3.757887 -1.234909 0.848718 9 1 0 3.757563 1.235910 0.848144 10 1 0 1.821168 2.497684 -0.084755 11 6 0 -0.535478 1.350263 -0.926490 12 1 0 -0.636781 2.401141 -0.672093 13 1 0 -1.052002 1.140013 -1.863246 14 6 0 -0.535173 -1.351195 -0.925677 15 1 0 -1.051867 -1.141584 -1.862470 16 1 0 -0.636257 -2.401921 -0.670593 17 16 0 -1.712780 -0.000020 0.291413 18 8 0 -1.384372 0.000752 1.692464 19 8 0 -3.066577 -0.000060 -0.190789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426381 0.000000 3 C 2.430610 1.376674 0.000000 4 C 2.816132 2.429662 1.422279 0.000000 5 C 2.458118 2.818041 2.429668 1.376676 0.000000 6 C 1.422192 2.458121 2.816136 2.430607 1.426377 7 H 2.172683 1.088734 2.149049 3.423902 3.906699 8 H 3.425705 2.148419 1.089210 2.168081 3.402733 9 H 3.905049 3.402728 2.168080 1.089211 2.148420 10 H 3.438723 3.906699 3.423907 2.149051 1.088734 11 C 2.430289 3.731678 4.229902 3.748310 2.512493 12 H 3.395705 4.578166 4.838593 4.071928 2.724751 13 H 2.837172 4.238512 4.929270 4.588322 3.396391 14 C 1.436774 2.512468 3.748284 4.229875 3.731667 15 H 2.191986 3.396403 4.588346 4.929305 4.238551 16 H 2.167923 2.724725 4.071883 4.838536 4.578126 17 S 2.703315 3.835871 4.671141 4.671048 3.835670 18 O 3.226532 3.941036 4.526039 4.525820 3.940572 19 O 3.880347 5.100315 6.042265 6.042134 5.100029 6 7 8 9 10 6 C 0.000000 7 H 3.438725 0.000000 8 H 3.905053 2.492389 0.000000 9 H 3.425702 4.307489 2.470819 0.000000 10 H 2.172682 4.995299 4.307493 2.492388 0.000000 11 C 1.436787 4.590580 5.316715 4.646785 2.752976 12 H 2.167933 5.512597 5.903120 4.793657 2.528992 13 H 2.191969 4.965723 6.010827 5.522024 3.641622 14 C 2.430300 2.752948 4.646758 5.316685 4.590573 15 H 2.837203 3.641612 5.522045 6.010867 4.965770 16 H 3.395699 2.528979 4.793612 5.903053 5.512556 17 S 2.703202 4.344145 5.635932 5.635790 4.343825 18 O 3.226284 4.435680 5.355520 5.355184 4.434937 19 O 3.880181 5.490468 7.012755 7.012552 5.489992 11 12 13 14 15 11 C 0.000000 12 H 1.085967 0.000000 13 H 1.090190 1.783731 0.000000 14 C 2.701458 3.762267 2.711507 0.000000 15 H 2.711460 3.760345 2.281597 1.090179 0.000000 16 H 3.762250 4.803062 3.760394 1.085960 1.783746 17 S 2.166239 2.802087 2.525640 2.166504 2.525705 18 O 3.066060 3.451361 3.748528 3.066523 3.748739 19 O 2.961602 3.449830 2.855764 2.962032 2.855984 16 17 18 19 16 H 0.000000 17 S 2.802407 0.000000 18 O 3.452036 1.439026 0.000000 19 O 3.450450 1.437110 2.525165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130303 0.7129073 0.6641508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6303621704 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167709200829E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004758994 0.002626109 0.006790728 2 6 -0.003235614 0.000911215 -0.004675414 3 6 0.002021557 0.004041345 -0.000540120 4 6 0.002023012 -0.004040161 -0.000539011 5 6 -0.003234653 -0.000914864 -0.004676720 6 6 0.004760203 -0.002622969 0.006791667 7 1 -0.000109231 0.000101879 -0.000081492 8 1 -0.000171505 -0.000117979 0.000064016 9 1 -0.000171493 0.000118102 0.000063731 10 1 -0.000109126 -0.000101977 -0.000081869 11 6 -0.028551697 -0.020151249 0.026185745 12 1 -0.001952816 -0.001621847 0.002524475 13 1 0.002184205 0.001573507 -0.001109673 14 6 -0.028562405 0.020169078 0.026176084 15 1 0.002184904 -0.001573263 -0.001109902 16 1 -0.001955116 0.001624246 0.002524778 17 16 0.043593788 0.000011657 -0.048337602 18 8 -0.001406347 -0.000019851 -0.013117395 19 8 0.007933340 -0.000012979 0.003147974 ------------------------------------------------------------------- Cartesian Forces: Max 0.048337602 RMS 0.012283512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004984 at pt 29 Maximum DWI gradient std dev = 0.003790383 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70969 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722678 -0.710277 -0.643562 2 6 0 1.832814 -1.408611 -0.094281 3 6 0 2.902952 -0.709016 0.425070 4 6 0 2.902773 0.709597 0.424726 5 6 0 1.832477 1.408677 -0.095000 6 6 0 0.722528 0.709801 -0.643959 7 1 0 1.821238 -2.497116 -0.083961 8 1 0 3.756939 -1.235577 0.849061 9 1 0 3.756616 1.236578 0.848486 10 1 0 1.820635 2.497184 -0.085215 11 6 0 -0.548700 1.340810 -0.914100 12 1 0 -0.647824 2.392074 -0.657810 13 1 0 -1.040672 1.148576 -1.869177 14 6 0 -0.548400 -1.341733 -0.913291 15 1 0 -1.040533 -1.150146 -1.868403 16 1 0 -0.647313 -2.392840 -0.656309 17 16 0 -1.705119 -0.000018 0.282869 18 8 0 -1.384799 0.000745 1.687696 19 8 0 -3.063693 -0.000064 -0.189736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421894 0.000000 3 C 2.428080 1.379984 0.000000 4 C 2.812489 2.429195 1.418613 0.000000 5 C 2.454086 2.817288 2.429200 1.379986 0.000000 6 C 1.420079 2.454089 2.812493 2.428077 1.421890 7 H 2.170893 1.088615 2.150935 3.422205 3.905824 8 H 3.422076 2.149905 1.089187 2.166416 3.403951 9 H 3.901439 3.403946 2.166415 1.089187 2.149905 10 H 3.435850 3.905824 3.422209 2.150936 1.088615 11 C 2.428282 3.728677 4.231911 3.755470 2.519035 12 H 3.391616 4.573438 4.837086 4.075457 2.726851 13 H 2.840225 4.236318 4.926093 4.583171 3.386790 14 C 1.444690 2.519014 3.755446 4.231884 3.728663 15 H 2.191491 3.386803 4.583196 4.926129 4.236356 16 H 2.169805 2.726832 4.075417 4.837030 4.573396 17 S 2.693871 3.826662 4.664463 4.664369 3.826459 18 O 3.222076 3.938878 4.525792 4.525575 3.938419 19 O 3.879042 5.095969 6.039988 6.039859 5.095686 6 7 8 9 10 6 C 0.000000 7 H 3.435852 0.000000 8 H 3.901443 2.491777 0.000000 9 H 3.422072 4.307622 2.472154 0.000000 10 H 2.170892 4.994299 4.307626 2.491776 0.000000 11 C 1.444704 4.586437 5.318367 4.653313 2.763693 12 H 2.169815 5.507244 5.901902 4.796164 2.536179 13 H 2.191474 4.966749 6.007502 5.514291 3.631576 14 C 2.428290 2.763671 4.653289 5.318337 4.586428 15 H 2.840255 3.631568 5.514312 6.007542 4.966795 16 H 3.391607 2.536177 4.796126 5.901836 5.507199 17 S 2.693756 4.336502 5.628610 5.628466 4.336178 18 O 3.221832 4.433593 5.354369 5.354036 4.432857 19 O 3.878878 5.487167 7.009038 7.008838 5.486696 11 12 13 14 15 11 C 0.000000 12 H 1.086585 0.000000 13 H 1.091404 1.779895 0.000000 14 C 2.682543 3.743857 2.712507 0.000000 15 H 2.712462 3.763917 2.298722 1.091393 0.000000 16 H 3.743838 4.784914 3.763962 1.086577 1.779911 17 S 2.137255 2.779362 2.528253 2.137521 2.528327 18 O 3.043711 3.429721 3.753304 3.044165 3.753519 19 O 2.940720 3.431887 2.869236 2.941140 2.869457 16 17 18 19 16 H 0.000000 17 S 2.779677 0.000000 18 O 3.430378 1.440883 0.000000 19 O 3.432486 1.438430 2.518619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1293002 0.7147028 0.6654829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9306045294 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225466831124E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003805761 0.001821104 0.007449287 2 6 -0.003110497 0.000713998 -0.004838822 3 6 0.002065017 0.003915555 -0.000788486 4 6 0.002066622 -0.003914568 -0.000787379 5 6 -0.003109213 -0.000717527 -0.004840074 6 6 0.003806975 -0.001817466 0.007449762 7 1 -0.000090282 0.000082975 -0.000088387 8 1 -0.000177340 -0.000129022 0.000062022 9 1 -0.000177296 0.000129118 0.000061732 10 1 -0.000090119 -0.000083060 -0.000088782 11 6 -0.029304585 -0.021366762 0.027908900 12 1 -0.002122816 -0.001727583 0.002733123 13 1 0.002087503 0.001617224 -0.000798375 14 6 -0.029317299 0.021387822 0.027900147 15 1 0.002088330 -0.001616932 -0.000798533 16 1 -0.002125278 0.001730274 0.002733535 17 16 0.045820564 0.000009555 -0.051470267 18 8 -0.001059528 -0.000021134 -0.014790899 19 8 0.008943482 -0.000013571 0.002991495 ------------------------------------------------------------------- Cartesian Forces: Max 0.051470267 RMS 0.012941603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004352 at pt 67 Maximum DWI gradient std dev = 0.003169501 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95394 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724146 -0.709609 -0.640153 2 6 0 1.831477 -1.408346 -0.096423 3 6 0 2.903858 -0.707338 0.424664 4 6 0 2.903679 0.707920 0.424321 5 6 0 1.831141 1.408410 -0.097143 6 6 0 0.723996 0.709135 -0.640550 7 1 0 1.820830 -2.496742 -0.084451 8 1 0 3.756012 -1.236266 0.849360 9 1 0 3.755690 1.237267 0.848783 10 1 0 1.820228 2.496810 -0.085706 11 6 0 -0.561616 1.331278 -0.901518 12 1 0 -0.659260 2.382871 -0.643032 13 1 0 -1.030439 1.156969 -1.873060 14 6 0 -0.561322 -1.332191 -0.900712 15 1 0 -1.030295 -1.158536 -1.872286 16 1 0 -0.658763 -2.383623 -0.641528 17 16 0 -1.697447 -0.000017 0.274197 18 8 0 -1.385076 0.000738 1.682573 19 8 0 -3.060603 -0.000069 -0.188796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417765 0.000000 3 C 2.425898 1.383092 0.000000 4 C 2.809423 2.428862 1.415258 0.000000 5 C 2.450776 2.816756 2.428867 1.383094 0.000000 6 C 1.418743 2.450778 2.809425 2.425895 1.417761 7 H 2.169185 1.088514 2.152699 3.420712 3.905186 8 H 3.418805 2.151268 1.089173 2.164945 3.405188 9 H 3.898399 3.405184 2.164945 1.089173 2.151268 10 H 3.433646 3.905187 3.420716 2.152701 1.088514 11 C 2.426255 3.725670 4.233701 3.762272 2.525521 12 H 3.387810 4.569014 4.835823 4.079123 2.729408 13 H 2.843016 4.234128 4.922791 4.577869 3.377239 14 C 1.451871 2.525504 3.762251 4.233674 3.725654 15 H 2.190377 3.377253 4.577895 4.922826 4.234167 16 H 2.171350 2.729396 4.079088 4.835769 4.568970 17 S 2.683966 3.817599 4.657784 4.657690 3.817394 18 O 3.216903 3.936567 4.525336 4.525122 3.936113 19 O 3.877047 5.091583 6.037495 6.037368 5.091303 6 7 8 9 10 6 C 0.000000 7 H 3.433647 0.000000 8 H 3.898401 2.491131 0.000000 9 H 3.418801 4.307834 2.473533 0.000000 10 H 2.169184 4.993552 4.307837 2.491130 0.000000 11 C 1.451884 4.582290 5.319753 4.659562 2.774382 12 H 2.171359 5.502135 5.900849 4.798928 2.543906 13 H 2.190361 4.967742 6.004103 5.506533 3.621617 14 C 2.426260 2.774366 4.659542 5.319722 4.582277 15 H 2.843046 3.621611 5.506554 6.004144 4.967787 16 H 3.387797 2.543917 4.798897 5.900785 5.502086 17 S 2.683849 4.329035 5.621330 5.621185 4.328708 18 O 3.216662 4.431435 5.353057 5.352727 4.430707 19 O 3.876885 5.483853 7.005155 7.004956 5.483388 11 12 13 14 15 11 C 0.000000 12 H 1.087289 0.000000 13 H 1.092736 1.775832 0.000000 14 C 2.663470 3.725276 2.713199 0.000000 15 H 2.713158 3.767001 2.315505 1.092725 0.000000 16 H 3.725254 4.766494 3.767041 1.087280 1.775848 17 S 2.108261 2.756319 2.528681 2.108526 2.528764 18 O 3.020918 3.407317 3.755684 3.021363 3.755903 19 O 2.919827 3.413382 2.880459 2.920236 2.880682 16 17 18 19 16 H 0.000000 17 S 2.756627 0.000000 18 O 3.407954 1.442601 0.000000 19 O 3.413961 1.439637 2.511854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459526 0.7165743 0.6668210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2445150269 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285167701435E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002664012 0.001092057 0.007977804 2 6 -0.002885741 0.000470976 -0.004838144 3 6 0.002024303 0.003628704 -0.001070164 4 6 0.002026007 -0.003627964 -0.001069138 5 6 -0.002884160 -0.000474281 -0.004839364 6 6 0.002665368 -0.001088022 0.007977782 7 1 -0.000067110 0.000059714 -0.000099195 8 1 -0.000175316 -0.000134456 0.000051266 9 1 -0.000175240 0.000134522 0.000050978 10 1 -0.000066897 -0.000059790 -0.000099603 11 6 -0.029153403 -0.021870319 0.028911249 12 1 -0.002238653 -0.001782628 0.002891630 13 1 0.001892450 0.001608248 -0.000442263 14 6 -0.029168051 0.021894512 0.028904041 15 1 0.001893329 -0.001607860 -0.000442276 16 1 -0.002241247 0.001785590 0.002892164 17 16 0.046743335 0.000007128 -0.053243188 18 8 -0.000596919 -0.000022106 -0.016187247 19 8 0.009743933 -0.000014027 0.002673668 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243188 RMS 0.013248327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003760 at pt 67 Maximum DWI gradient std dev = 0.002669460 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19819 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725081 -0.709244 -0.636566 2 6 0 1.830264 -1.408194 -0.098518 3 6 0 2.904723 -0.705825 0.424132 4 6 0 2.904545 0.706407 0.423790 5 6 0 1.829929 1.408257 -0.099238 6 6 0 0.724932 0.708771 -0.636962 7 1 0 1.820548 -2.496496 -0.085005 8 1 0 3.755121 -1.236964 0.849578 9 1 0 3.754799 1.237965 0.849000 10 1 0 1.819948 2.496563 -0.086263 11 6 0 -0.574199 1.321745 -0.888745 12 1 0 -0.671063 2.373578 -0.627676 13 1 0 -1.021441 1.165172 -1.874963 14 6 0 -0.573912 -1.322647 -0.887942 15 1 0 -1.021293 -1.166738 -1.874189 16 1 0 -0.670579 -2.374314 -0.626168 17 16 0 -1.689782 -0.000016 0.265407 18 8 0 -1.385184 0.000730 1.677082 19 8 0 -3.057310 -0.000073 -0.187992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414021 0.000000 3 C 2.424032 1.385982 0.000000 4 C 2.806864 2.428667 1.412233 0.000000 5 C 2.448105 2.816451 2.428671 1.385983 0.000000 6 C 1.418015 2.448106 2.806866 2.424028 1.414017 7 H 2.167611 1.088429 2.154335 3.419431 3.904790 8 H 3.415883 2.152506 1.089169 2.163670 3.406436 9 H 3.895859 3.406433 2.163669 1.089169 2.152505 10 H 3.432021 3.904790 3.419435 2.154336 1.088430 11 C 2.424178 3.722697 4.235279 3.768693 2.531923 12 H 3.384241 4.564915 4.834798 4.082892 2.732408 13 H 2.845594 4.232044 4.919475 4.572537 3.367877 14 C 1.458368 2.531911 3.768675 4.235253 3.722679 15 H 2.188798 3.367891 4.572562 4.919510 4.232081 16 H 2.172656 2.732402 4.082863 4.834746 4.564870 17 S 2.673598 3.808692 4.651112 4.651017 3.808486 18 O 3.210957 3.934073 4.524644 4.524433 3.933623 19 O 3.874355 5.087160 6.034784 6.034659 5.086883 6 7 8 9 10 6 C 0.000000 7 H 3.432021 0.000000 8 H 3.895861 2.490470 0.000000 9 H 3.415878 4.308119 2.474929 0.000000 10 H 2.167609 4.993060 4.308122 2.490469 0.000000 11 C 1.458380 4.578185 5.320881 4.665512 2.784980 12 H 2.172664 5.497294 5.899949 4.801921 2.552134 13 H 2.188782 4.968769 6.000744 5.498885 3.611861 14 C 2.424180 2.784972 4.665495 5.320850 4.578168 15 H 2.845622 3.611855 5.498906 6.000784 4.968813 16 H 3.384225 2.552156 4.801897 5.899886 5.497242 17 S 2.673480 4.321762 5.614114 5.613969 4.321433 18 O 3.210718 4.429200 5.351578 5.351252 4.428480 19 O 3.874196 5.480532 7.001120 7.000923 5.480072 11 12 13 14 15 11 C 0.000000 12 H 1.088068 0.000000 13 H 1.094151 1.771648 0.000000 14 C 2.644393 3.706651 2.713621 0.000000 15 H 2.713585 3.769655 2.331911 1.094139 0.000000 16 H 3.706628 4.747892 3.769689 1.088059 1.771665 17 S 2.079338 2.733008 2.526960 2.079600 2.527052 18 O 2.997707 3.384122 3.755697 2.998140 3.755919 19 O 2.898983 3.394366 2.889366 2.899379 2.889591 16 17 18 19 16 H 0.000000 17 S 2.733308 0.000000 18 O 3.384739 1.444163 0.000000 19 O 3.394923 1.440730 2.504897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629790 0.7185242 0.6681635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5719420171 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345357974236E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001473214 0.000503981 0.008403965 2 6 -0.002613893 0.000211819 -0.004712225 3 6 0.001917943 0.003243712 -0.001374020 4 6 0.001919727 -0.003243260 -0.001373105 5 6 -0.002612007 -0.000214834 -0.004713438 6 6 0.001474844 -0.000499585 0.008403439 7 1 -0.000042890 0.000034943 -0.000114353 8 1 -0.000166771 -0.000134449 0.000031941 9 1 -0.000166668 0.000134479 0.000031661 10 1 -0.000042630 -0.000035003 -0.000114769 11 6 -0.028292152 -0.021704004 0.029270232 12 1 -0.002298420 -0.001788829 0.003002959 13 1 0.001634191 0.001566470 -0.000084183 14 6 -0.028308583 0.021731129 0.029265128 15 1 0.001635037 -0.001565953 -0.000083985 16 1 -0.002301113 0.001792036 0.003003620 17 16 0.046514755 0.000004522 -0.053775627 18 8 -0.000041772 -0.000022795 -0.017277277 19 8 0.010317188 -0.000014378 0.002210038 ------------------------------------------------------------------- Cartesian Forces: Max 0.053775627 RMS 0.013248936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003279 at pt 67 Maximum DWI gradient std dev = 0.002283586 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44244 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725502 -0.709106 -0.632765 2 6 0 1.829161 -1.408154 -0.100560 3 6 0 2.905540 -0.704478 0.423456 4 6 0 2.905363 0.705060 0.423114 5 6 0 1.828827 1.408216 -0.101281 6 6 0 0.725354 0.708636 -0.633162 7 1 0 1.820386 -2.496376 -0.085657 8 1 0 3.754278 -1.237657 0.849675 9 1 0 3.753956 1.238659 0.849096 10 1 0 1.819788 2.496443 -0.086917 11 6 0 -0.586431 1.312300 -0.875785 12 1 0 -0.683182 2.364254 -0.611658 13 1 0 -1.013752 1.173228 -1.875001 14 6 0 -0.586152 -1.313190 -0.874984 15 1 0 -1.013600 -1.174790 -1.874225 16 1 0 -0.682713 -2.364972 -0.610147 17 16 0 -1.682145 -0.000015 0.256511 18 8 0 -1.385097 0.000723 1.671213 19 8 0 -3.053825 -0.000078 -0.187354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410664 0.000000 3 C 2.422434 1.388649 0.000000 4 C 2.804735 2.428604 1.409538 0.000000 5 C 2.445987 2.816370 2.428608 1.388650 0.000000 6 C 1.417742 2.445987 2.804736 2.422431 1.410660 7 H 2.166202 1.088359 2.155842 3.418364 3.904632 8 H 3.413279 2.153623 1.089174 2.162582 3.407686 9 H 3.893743 3.407683 2.162582 1.089174 2.153623 10 H 3.430882 3.904632 3.418367 2.155843 1.088359 11 C 2.422047 3.719803 4.236660 3.774719 2.538213 12 H 3.380884 4.561157 4.833994 4.086726 2.735815 13 H 2.848041 4.230169 4.916252 4.567272 3.358802 14 C 1.464248 2.538205 3.774704 4.236633 3.719783 15 H 2.186907 3.358815 4.567296 4.916287 4.230206 16 H 2.173815 2.735816 4.086702 4.833943 4.561109 17 S 2.662778 3.799951 4.644458 4.644363 3.799743 18 O 3.204184 3.931357 4.523689 4.523481 3.930913 19 O 3.870972 5.082692 6.031857 6.031733 5.082419 6 7 8 9 10 6 C 0.000000 7 H 3.430882 0.000000 8 H 3.893744 2.489811 0.000000 9 H 3.413275 4.308473 2.476316 0.000000 10 H 2.166200 4.992819 4.308475 2.489809 0.000000 11 C 1.464260 4.574176 5.321772 4.671146 2.795424 12 H 2.173823 5.492745 5.899179 4.805098 2.560798 13 H 2.186893 4.969917 5.997527 5.491450 3.602372 14 C 2.422045 2.795423 4.671133 5.321740 4.574155 15 H 2.848068 3.602366 5.491471 5.997567 4.969961 16 H 3.380864 2.560832 4.805081 5.899116 5.492688 17 S 2.662659 4.314698 5.606986 5.606841 4.314368 18 O 3.203948 4.426874 5.349924 5.349601 4.426163 19 O 3.870815 5.477205 6.996949 6.996755 5.476751 11 12 13 14 15 11 C 0.000000 12 H 1.088912 0.000000 13 H 1.095617 1.767443 0.000000 14 C 2.625490 3.688136 2.713881 0.000000 15 H 2.713849 3.772013 2.348018 1.095605 0.000000 16 H 3.688111 4.729225 3.772041 1.088902 1.767459 17 S 2.050574 2.709504 2.523210 2.050831 2.523308 18 O 2.974105 3.360128 3.753437 2.974524 3.753661 19 O 2.878247 3.374914 2.895979 2.878630 2.896204 16 17 18 19 16 H 0.000000 17 S 2.709793 0.000000 18 O 3.360722 1.445551 0.000000 19 O 3.375448 1.441708 2.497784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803592 0.7205545 0.6695078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9123932831 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404793715942E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326956 0.000070452 0.008745166 2 6 -0.002331945 -0.000040526 -0.004492432 3 6 0.001762408 0.002809692 -0.001690341 4 6 0.001764260 -0.002809563 -0.001689551 5 6 -0.002329724 0.000037853 -0.004493654 6 6 0.000328990 -0.000065673 0.008744128 7 1 -0.000019923 0.000010746 -0.000133740 8 1 -0.000152901 -0.000129485 0.000004369 9 1 -0.000152768 0.000129475 0.000004104 10 1 -0.000019619 -0.000010796 -0.000134157 11 6 -0.026867170 -0.020912691 0.029047470 12 1 -0.002302023 -0.001748792 0.003070029 13 1 0.001343869 0.001509198 0.000246456 14 6 -0.026885180 0.020942430 0.029044931 15 1 0.001344601 -0.001508521 0.000246914 16 1 -0.002304778 0.001752210 0.003070827 17 16 0.045257659 0.000001838 -0.053167870 18 8 0.000584654 -0.000023207 -0.018037735 19 8 0.010652634 -0.000014638 0.001615087 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167870 RMS 0.012978349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000937336 Current lowest Hessian eigenvalue = 0.0004008033 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001993727 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68669 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725430 -0.709133 -0.628705 2 6 0 1.828151 -1.408224 -0.102550 3 6 0 2.906303 -0.703291 0.422613 4 6 0 2.906127 0.703873 0.422271 5 6 0 1.827818 1.408284 -0.103272 6 6 0 0.725283 0.708665 -0.629103 7 1 0 1.820337 -2.496377 -0.086447 8 1 0 3.753495 -1.238334 0.849604 9 1 0 3.753175 1.239335 0.849023 10 1 0 1.819740 2.496444 -0.087709 11 6 0 -0.598297 1.303045 -0.862637 12 1 0 -0.695559 2.354965 -0.594880 13 1 0 -1.007395 1.181232 -1.873303 14 6 0 -0.598026 -1.303920 -0.861837 15 1 0 -1.007240 -1.182791 -1.872525 16 1 0 -0.695104 -2.355663 -0.593363 17 16 0 -1.674558 -0.000015 0.247525 18 8 0 -1.384782 0.000715 1.664954 19 8 0 -3.050154 -0.000083 -0.186920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407679 0.000000 3 C 2.421056 1.391093 0.000000 4 C 2.802958 2.428667 1.407164 0.000000 5 C 2.444339 2.816509 2.428670 1.391094 0.000000 6 C 1.417798 2.444339 2.802958 2.421051 1.407675 7 H 2.164972 1.088300 2.157226 3.417504 3.904705 8 H 3.410957 2.154626 1.089186 2.161669 3.408929 9 H 3.891972 3.408926 2.161669 1.089186 2.154625 10 H 3.430148 3.904705 3.417507 2.157227 1.088301 11 C 2.419884 3.717036 4.237862 3.780341 2.544355 12 H 3.377728 4.557750 4.833387 4.090579 2.739582 13 H 2.850472 4.228614 4.913216 4.562148 3.350074 14 C 1.469577 2.544352 3.780329 4.237835 3.717013 15 H 2.184854 3.350086 4.562171 4.913251 4.228650 16 H 2.174909 2.739590 4.090560 4.833336 4.557700 17 S 2.651523 3.791382 4.637838 4.637744 3.791175 18 O 3.196521 3.928373 4.522438 4.522233 3.927935 19 O 3.866906 5.078173 6.028716 6.028594 5.077904 6 7 8 9 10 6 C 0.000000 7 H 3.430148 0.000000 8 H 3.891972 2.489170 0.000000 9 H 3.410952 4.308888 2.477669 0.000000 10 H 2.164970 4.992821 4.308890 2.489168 0.000000 11 C 1.469588 4.570324 5.322449 4.676445 2.805640 12 H 2.174917 5.488511 5.898509 4.808400 2.569818 13 H 2.184841 4.971291 5.994548 5.484292 3.593163 14 C 2.419878 2.805648 4.676437 5.322418 4.570298 15 H 2.850498 3.593157 5.484312 5.994586 4.971333 16 H 3.377704 2.569865 4.808390 5.898447 5.488449 17 S 2.651404 4.307859 5.599973 5.599828 4.307529 18 O 3.196289 4.424439 5.348077 5.347758 4.423737 19 O 3.866752 5.473870 6.992660 6.992468 5.473423 11 12 13 14 15 11 C 0.000000 12 H 1.089812 0.000000 13 H 1.097108 1.763309 0.000000 14 C 2.606965 3.669907 2.714153 0.000000 15 H 2.714127 3.774286 2.364023 1.097096 0.000000 16 H 3.669881 4.710628 3.774308 1.089801 1.763325 17 S 2.022069 2.685892 2.517611 2.022319 2.517714 18 O 2.950142 3.335321 3.749040 2.950547 3.749264 19 O 2.857681 3.355116 2.900389 2.858048 2.900614 16 17 18 19 16 H 0.000000 17 S 2.686169 0.000000 18 O 3.335891 1.446746 0.000000 19 O 3.355624 1.442569 2.490562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980627 0.7226677 0.6708501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2651396596 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462384309477E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715915 -0.000222469 0.009009250 2 6 -0.002063652 -0.000269655 -0.004202300 3 6 0.001572271 0.002362949 -0.002010498 4 6 0.001574200 -0.002363173 -0.002009825 5 6 -0.002061041 0.000267367 -0.004203541 6 6 -0.000713386 0.000227678 0.009007680 7 1 0.000000347 -0.000011466 -0.000156782 8 1 -0.000134649 -0.000120204 -0.000031130 9 1 -0.000134488 0.000120147 -0.000031369 10 1 0.000000695 0.000011424 -0.000157197 11 6 -0.024985358 -0.019541002 0.028290154 12 1 -0.002250519 -0.001665576 0.003095313 13 1 0.001047496 0.001450359 0.000530956 14 6 -0.025004695 0.019572932 0.028290548 15 1 0.001048045 -0.001449503 0.000531705 16 1 -0.002253299 0.001669163 0.003096254 17 16 0.043068462 -0.000000791 -0.051503938 18 8 0.001262064 -0.000023354 -0.018448302 19 8 0.010743421 -0.000014825 0.000903024 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503938 RMS 0.012463574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001785792 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93094 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724882 -0.709277 -0.624329 2 6 0 1.827213 -1.408401 -0.104489 3 6 0 2.907009 -0.702256 0.421572 4 6 0 2.906834 0.702838 0.421231 5 6 0 1.826881 1.408460 -0.105212 6 6 0 0.724736 0.708811 -0.624727 7 1 0 1.820390 -2.496497 -0.087417 8 1 0 3.752788 -1.238982 0.849303 9 1 0 3.752468 1.239983 0.848721 10 1 0 1.819795 2.496563 -0.088682 11 6 0 -0.609776 1.294098 -0.849299 12 1 0 -0.708123 2.345789 -0.577210 13 1 0 -1.002350 1.189343 -1.870003 14 6 0 -0.609514 -1.294958 -0.848498 15 1 0 -1.002192 -1.190896 -1.869220 16 1 0 -0.707685 -2.346467 -0.575688 17 16 0 -1.667054 -0.000015 0.238466 18 8 0 -1.384200 0.000706 1.658290 19 8 0 -3.046306 -0.000089 -0.186739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405041 0.000000 3 C 2.419842 1.393320 0.000000 4 C 2.801459 2.428845 1.405094 0.000000 5 C 2.443091 2.816860 2.428847 1.393320 0.000000 6 C 1.418088 2.443090 2.801458 2.419837 1.405037 7 H 2.163924 1.088251 2.158497 3.416844 3.905002 8 H 3.408870 2.155519 1.089206 2.160914 3.410156 9 H 3.890471 3.410154 2.160914 1.089206 2.155517 10 H 3.429747 3.905003 3.416846 2.158498 1.088252 11 C 2.417733 3.714452 4.238905 3.785548 2.550302 12 H 3.374781 4.554704 4.832942 4.094397 2.743650 13 H 2.853032 4.227497 4.910453 4.557209 3.341713 14 C 1.474411 2.550305 3.785539 4.238879 3.714426 15 H 2.182773 3.341724 4.557231 4.910486 4.227533 16 H 2.176007 2.743666 4.094383 4.832893 4.554651 17 S 2.639853 3.782997 4.631276 4.631182 3.782790 18 O 3.187892 3.925067 4.520852 4.520650 3.924634 19 O 3.862162 5.073588 6.025366 6.025247 5.073323 6 7 8 9 10 6 C 0.000000 7 H 3.429746 0.000000 8 H 3.890471 2.488564 0.000000 9 H 3.408864 4.309357 2.478965 0.000000 10 H 2.163922 4.993060 4.309359 2.488562 0.000000 11 C 1.474420 4.566703 5.322941 4.681385 2.815542 12 H 2.176015 5.484615 5.897902 4.811752 2.579102 13 H 2.182761 4.973016 5.991888 5.477437 3.584192 14 C 2.417723 2.815559 4.681382 5.322909 4.566672 15 H 2.853057 3.584185 5.477455 5.991925 4.973056 16 H 3.374753 2.579163 4.811750 5.897841 5.484548 17 S 2.639734 4.301265 5.593107 5.592962 4.300935 18 O 3.187663 4.421868 5.346021 5.345706 4.421176 19 O 3.862011 5.470525 6.988270 6.988081 5.470085 11 12 13 14 15 11 C 0.000000 12 H 1.090760 0.000000 13 H 1.098601 1.759332 0.000000 14 C 2.589056 3.652171 2.714690 0.000000 15 H 2.714669 3.776759 2.380239 1.098589 0.000000 16 H 3.652145 4.692256 3.776775 1.090749 1.759347 17 S 1.993941 2.662269 2.510387 1.994180 2.510493 18 O 2.925850 3.309676 3.742662 2.926238 3.742883 19 O 2.837356 3.335073 2.902737 2.837704 2.902958 16 17 18 19 16 H 0.000000 17 S 2.662531 0.000000 18 O 3.310220 1.447725 0.000000 19 O 3.335554 1.443307 2.483290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160472 0.7248671 0.6721854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6292165634 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517155497937E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619988 -0.000400321 0.009196120 2 6 -0.001822886 -0.000464825 -0.003858762 3 6 0.001360996 0.001929571 -0.002326484 4 6 0.001363029 -0.001930168 -0.002325895 5 6 -0.001819819 0.000462945 -0.003860037 6 6 -0.001616900 0.000406019 0.009193998 7 1 0.000017171 -0.000030594 -0.000182520 8 1 -0.000112542 -0.000107404 -0.000074151 9 1 -0.000112354 0.000107291 -0.000074356 10 1 0.000017567 0.000030564 -0.000182928 11 6 -0.022726649 -0.017635223 0.027036096 12 1 -0.002145584 -0.001542585 0.003080520 13 1 0.000766070 0.001400430 0.000758489 14 6 -0.022746974 0.017668800 0.027039662 15 1 0.000766383 -0.001399392 0.000759550 16 1 -0.002148348 0.001546292 0.003081596 17 16 0.040026470 -0.000003209 -0.048859704 18 8 0.001969857 -0.000023241 -0.018489756 19 8 0.010584500 -0.000014948 0.000088561 ------------------------------------------------------------------- Cartesian Forces: Max 0.048859704 RMS 0.011727338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17519 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723865 -0.709501 -0.619562 2 6 0 1.826324 -1.408680 -0.106380 3 6 0 2.907654 -0.701363 0.420296 4 6 0 2.907480 0.701945 0.419955 5 6 0 1.825994 1.408738 -0.107103 6 6 0 0.723721 0.709038 -0.619962 7 1 0 1.820539 -2.496731 -0.088621 8 1 0 3.752175 -1.239590 0.848694 9 1 0 3.751857 1.240590 0.848111 10 1 0 1.819947 2.496797 -0.089887 11 6 0 -0.620838 1.285610 -0.835766 12 1 0 -0.720792 2.336820 -0.558478 13 1 0 -0.998557 1.197788 -1.865217 14 6 0 -0.620587 -1.286452 -0.834961 15 1 0 -0.998399 -1.199335 -1.864427 16 1 0 -0.720371 -2.337475 -0.556949 17 16 0 -1.659671 -0.000016 0.229351 18 8 0 -1.383301 0.000697 1.651203 19 8 0 -3.042290 -0.000095 -0.186877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402720 0.000000 3 C 2.418741 1.395335 0.000000 4 C 2.800169 2.429128 1.403308 0.000000 5 C 2.442179 2.817419 2.429129 1.395334 0.000000 6 C 1.418539 2.442178 2.800167 2.418735 1.402716 7 H 2.163050 1.088211 2.159667 3.416375 3.905517 8 H 3.406968 2.156307 1.089233 2.160297 3.411358 9 H 3.889171 3.411357 2.160298 1.089233 2.156306 10 H 3.429621 3.905517 3.416376 2.159667 1.088212 11 C 2.415665 3.712116 4.239813 3.790320 2.555992 12 H 3.372067 4.552029 4.832616 4.098110 2.747944 13 H 2.855897 4.226954 4.908038 4.552472 3.333700 14 C 1.478790 2.556002 3.790315 4.239787 3.712087 15 H 2.180784 3.333709 4.552492 4.908070 4.226989 16 H 2.177163 2.747968 4.098101 4.832568 4.551972 17 S 2.627787 3.774813 4.624803 4.624710 3.774606 18 O 3.178192 3.921369 4.518884 4.518685 3.920943 19 O 3.856734 5.068925 6.021817 6.021700 5.068665 6 7 8 9 10 6 C 0.000000 7 H 3.429620 0.000000 8 H 3.889169 2.488008 0.000000 9 H 3.406962 4.309875 2.480179 0.000000 10 H 2.163047 4.993529 4.309876 2.488006 0.000000 11 C 1.478798 4.563404 5.323277 4.685928 2.825020 12 H 2.177171 5.481090 5.897311 4.815060 2.588537 13 H 2.180775 4.975246 5.989623 5.470870 3.575358 14 C 2.415651 2.825048 4.685930 5.323245 4.563367 15 H 2.855920 3.575351 5.470887 5.989660 4.975285 16 H 3.372034 2.588613 4.815065 5.897250 5.481017 17 S 2.627670 4.294945 5.586431 5.586287 4.294616 18 O 3.177967 4.419132 5.343730 5.343419 4.418450 19 O 3.856588 5.467171 6.983804 6.983619 5.466738 11 12 13 14 15 11 C 0.000000 12 H 1.091752 0.000000 13 H 1.100070 1.755595 0.000000 14 C 2.572063 3.635187 2.715831 0.000000 15 H 2.715815 3.779810 2.397124 1.100060 0.000000 16 H 3.635161 4.674296 3.779821 1.091740 1.755609 17 S 1.966337 2.638744 2.501803 1.966564 2.501909 18 O 2.901269 3.283150 3.734470 2.901637 3.734686 19 O 2.817361 3.314907 2.903204 2.817690 2.903419 16 17 18 19 16 H 0.000000 17 S 2.638990 0.000000 18 O 3.283666 1.448463 0.000000 19 O 3.315360 1.443912 2.476043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342521 0.7271577 0.6735067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0033154193 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568235377540E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002364459 -0.000491009 0.009298915 2 6 -0.001616013 -0.000619237 -0.003473532 3 6 0.001141831 0.001527642 -0.002630253 4 6 0.001143971 -0.001528647 -0.002629716 5 6 -0.001612419 0.000617816 -0.003474874 6 6 -0.002360769 0.000497268 0.009296218 7 1 0.000030318 -0.000046062 -0.000209593 8 1 -0.000086862 -0.000091873 -0.000124330 9 1 -0.000086638 0.000091703 -0.000124485 10 1 0.000030767 0.000046031 -0.000209992 11 6 -0.020156495 -0.015249027 0.025320506 12 1 -0.001989306 -0.001383787 0.003026337 13 1 0.000516111 0.001366493 0.000923873 14 6 -0.020177406 0.015283553 0.025327314 15 1 0.000516163 -0.001365276 0.000925235 16 1 -0.001992008 0.001387553 0.003027547 17 16 0.036205921 -0.000005288 -0.045313826 18 8 0.002685492 -0.000022857 -0.018143298 19 8 0.010171801 -0.000014995 -0.000812046 ------------------------------------------------------------------- Cartesian Forces: Max 0.045313826 RMS 0.010792181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002319 at pt 29 Maximum DWI gradient std dev = 0.001592063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41942 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722376 -0.709781 -0.614309 2 6 0 1.825459 -1.409062 -0.108223 3 6 0 2.908238 -0.700601 0.418732 4 6 0 2.908065 0.701182 0.418391 5 6 0 1.825131 1.409119 -0.108946 6 6 0 0.722234 0.709322 -0.614711 7 1 0 1.820778 -2.497079 -0.090121 8 1 0 3.751689 -1.240144 0.847666 9 1 0 3.751372 1.241143 0.847082 10 1 0 1.820189 2.497145 -0.091390 11 6 0 -0.631433 1.277775 -0.822029 12 1 0 -0.733454 2.328178 -0.538453 13 1 0 -0.995924 1.206885 -1.859044 14 6 0 -0.631194 -1.278598 -0.821220 15 1 0 -0.995767 -1.208424 -1.858245 16 1 0 -0.733050 -2.328808 -0.536915 17 16 0 -1.652467 -0.000018 0.220203 18 8 0 -1.382014 0.000688 1.643671 19 8 0 -3.038120 -0.000101 -0.187426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400682 0.000000 3 C 2.417696 1.397143 0.000000 4 C 2.799022 2.429503 1.401783 0.000000 5 C 2.441556 2.818181 2.429503 1.397142 0.000000 6 C 1.419102 2.441554 2.799018 2.417690 1.400677 7 H 2.162336 1.088178 2.160748 3.416086 3.906246 8 H 3.405201 2.156993 1.089266 2.159797 3.412525 9 H 3.888005 3.412526 2.159798 1.089266 2.156991 10 H 3.429724 3.906246 3.416087 2.160748 1.088178 11 C 2.413778 3.710112 4.240605 3.794621 2.561336 12 H 3.369627 4.549735 4.832352 4.101625 2.752362 13 H 2.859288 4.227145 4.906043 4.547921 3.325973 14 C 1.482739 2.561353 3.794620 4.240580 3.710079 15 H 2.178998 3.325980 4.547940 4.906074 4.227179 16 H 2.178417 2.752395 4.101621 4.832304 4.549675 17 S 2.615350 3.766860 4.618470 4.618378 3.766656 18 O 3.167285 3.917194 4.516475 4.516280 3.916775 19 O 3.850611 5.064172 6.018082 6.017967 5.063918 6 7 8 9 10 6 C 0.000000 7 H 3.429723 0.000000 8 H 3.888002 2.487518 0.000000 9 H 3.405195 4.310434 2.481287 0.000000 10 H 2.162332 4.994223 4.310434 2.487516 0.000000 11 C 1.482745 4.560543 5.323491 4.690016 2.833928 12 H 2.178425 5.477974 5.896673 4.818196 2.597981 13 H 2.178991 4.978178 5.987826 5.464532 3.566492 14 C 2.413760 2.833967 4.690024 5.323458 4.560500 15 H 2.859309 3.566486 5.464549 5.987862 4.978214 16 H 3.369589 2.598072 4.818209 5.896612 5.477895 17 S 2.615234 4.288945 5.580012 5.579869 4.288619 18 O 3.167066 4.416192 5.341179 5.340874 4.415523 19 O 3.850469 5.463814 6.979300 6.979119 5.463390 11 12 13 14 15 11 C 0.000000 12 H 1.092780 0.000000 13 H 1.101490 1.752184 0.000000 14 C 2.556373 3.619288 2.718038 0.000000 15 H 2.718026 3.783941 2.415309 1.101480 0.000000 16 H 3.619262 4.656986 3.783947 1.092769 1.752196 17 S 1.939462 2.615461 2.492174 1.939672 2.492277 18 O 2.876457 3.255688 3.724647 2.876802 3.724856 19 O 2.797826 3.294782 2.902014 2.798132 2.902221 16 17 18 19 16 H 0.000000 17 S 2.615687 0.000000 18 O 3.256173 1.448933 0.000000 19 O 3.295204 1.444367 2.468928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525866 0.7295449 0.6748029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3854918601 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614862453011E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002936722 -0.000520218 0.009304637 2 6 -0.001443620 -0.000728869 -0.003054552 3 6 0.000928661 0.001169110 -0.002913269 4 6 0.000930958 -0.001170526 -0.002912732 5 6 -0.001439422 0.000727912 -0.003055982 6 6 -0.002932458 0.000527088 0.009301352 7 1 0.000039889 -0.000057442 -0.000236202 8 1 -0.000057594 -0.000074442 -0.000181145 9 1 -0.000057341 0.000074198 -0.000181249 10 1 0.000040400 0.000057423 -0.000236587 11 6 -0.017338681 -0.012453717 0.023184707 12 1 -0.001784314 -0.001194215 0.002932283 13 1 0.000310233 0.001352120 0.001026023 14 6 -0.017359618 0.012488331 0.023194612 15 1 0.000310015 -0.001350761 0.001027671 16 1 -0.001786903 0.001197971 0.002933604 17 16 0.031691624 -0.000006796 -0.040962172 18 8 0.003382015 -0.000022197 -0.017391777 19 8 0.009502877 -0.000014971 -0.001779222 ------------------------------------------------------------------- Cartesian Forces: Max 0.040962172 RMS 0.009685394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001615715 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66364 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720395 -0.710100 -0.608448 2 6 0 1.824588 -1.409545 -0.110015 3 6 0 2.908765 -0.699957 0.416807 4 6 0 2.908593 0.700537 0.416466 5 6 0 1.824263 1.409602 -0.110739 6 6 0 0.720256 0.709646 -0.608852 7 1 0 1.821106 -2.497539 -0.091996 8 1 0 3.751378 -1.240630 0.846060 9 1 0 3.751063 1.241626 0.845475 10 1 0 1.820521 2.497605 -0.093268 11 6 0 -0.641477 1.270855 -0.808089 12 1 0 -0.745940 2.320024 -0.516847 13 1 0 -0.994314 1.217065 -1.851562 14 6 0 -0.641251 -1.271656 -0.807272 15 1 0 -0.994159 -1.218593 -1.850749 16 1 0 -0.745555 -2.320626 -0.515299 17 16 0 -1.645529 -0.000019 0.211056 18 8 0 -1.380250 0.000678 1.635676 19 8 0 -3.033820 -0.000108 -0.188513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398892 0.000000 3 C 2.416652 1.398747 0.000000 4 C 2.797955 2.429957 1.400494 0.000000 5 C 2.441183 2.819147 2.429956 1.398746 0.000000 6 C 1.419746 2.441179 2.797950 2.416646 1.398887 7 H 2.161764 1.088149 2.161754 3.415970 3.907187 8 H 3.403515 2.157575 1.089304 2.159390 3.413644 9 H 3.886911 3.413646 2.159391 1.089304 2.157573 10 H 3.430023 3.907188 3.415970 2.161754 1.088150 11 C 2.412206 3.708548 4.241307 3.798393 2.566207 12 H 3.367519 4.547836 4.832066 4.104805 2.756761 13 H 2.863481 4.228271 4.904538 4.543504 3.318419 14 C 1.486256 2.566231 3.798397 4.241282 3.708512 15 H 2.177516 3.318426 4.543523 4.904569 4.228303 16 H 2.179789 2.756802 4.104807 4.832019 4.547772 17 S 2.602576 3.759197 4.612357 4.612267 3.758995 18 O 3.154997 3.912435 4.513555 4.513364 3.912025 19 O 3.843770 5.059328 6.014193 6.014082 5.059081 6 7 8 9 10 6 C 0.000000 7 H 3.430021 0.000000 8 H 3.886907 2.487110 0.000000 9 H 3.403507 4.311026 2.482256 0.000000 10 H 2.161760 4.995144 4.311026 2.487109 0.000000 11 C 1.486260 4.558278 5.323621 4.693563 2.842062 12 H 2.179796 5.475321 5.895900 4.820985 2.607236 13 H 2.177511 4.982062 5.986570 5.458316 3.557341 14 C 2.412184 2.842114 4.693576 5.323587 4.558229 15 H 2.863500 3.557336 5.458332 5.986605 4.982097 16 H 3.367477 2.607342 4.821006 5.895839 5.475236 17 S 2.602464 4.283341 5.573953 5.573812 4.283019 18 O 3.154785 4.413006 5.338347 5.338047 4.412350 19 O 3.843634 5.460475 6.974823 6.974645 5.460062 11 12 13 14 15 11 C 0.000000 12 H 1.093841 0.000000 13 H 1.102826 1.749192 0.000000 14 C 2.542512 3.604923 2.721935 0.000000 15 H 2.721926 3.789818 2.435658 1.102817 0.000000 16 H 3.604899 4.640650 3.789820 1.093830 1.749202 17 S 1.913609 2.592625 2.481888 1.913800 2.481985 18 O 2.851512 3.227239 3.713404 2.851833 3.713603 19 O 2.778944 3.274937 2.899453 2.779224 2.899647 16 17 18 19 16 H 0.000000 17 S 2.592829 0.000000 18 O 3.227690 1.449108 0.000000 19 O 3.275325 1.444648 2.462104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709054 0.7320332 0.6760564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7725881049 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656421950653E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003327785 -0.000508981 0.009194433 2 6 -0.001301328 -0.000791263 -0.002607484 3 6 0.000736992 0.000861297 -0.003165900 4 6 0.000739466 -0.000863144 -0.003165337 5 6 -0.001296472 0.000790810 -0.002609042 6 6 -0.003323002 0.000516491 0.009190575 7 1 0.000046151 -0.000064399 -0.000259895 8 1 -0.000024508 -0.000056002 -0.000243716 9 1 -0.000024220 0.000055682 -0.000243756 10 1 0.000046736 0.000064384 -0.000260270 11 6 -0.014350013 -0.009354065 0.020687997 12 1 -0.001534559 -0.000981147 0.002796803 13 1 0.000157449 0.001356784 0.001067235 14 6 -0.014370297 0.009387706 0.020700574 15 1 0.000156990 -0.001355327 0.001069113 16 1 -0.001536976 0.000984807 0.002798212 17 16 0.026601173 -0.000007558 -0.035938322 18 8 0.004024349 -0.000021233 -0.016224249 19 8 0.008579853 -0.000014842 -0.002786971 ------------------------------------------------------------------- Cartesian Forces: Max 0.035938322 RMS 0.008445527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738093 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.90782 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717894 -0.710451 -0.601828 2 6 0 1.823682 -1.410130 -0.111743 3 6 0 2.909245 -0.699420 0.414419 4 6 0 2.909075 0.699999 0.414078 5 6 0 1.823361 1.410187 -0.112469 6 6 0 0.717759 0.710002 -0.602235 7 1 0 1.821526 -2.498112 -0.094336 8 1 0 3.751326 -1.241029 0.843646 9 1 0 3.751013 1.242022 0.843061 10 1 0 1.820947 2.498178 -0.095611 11 6 0 -0.650830 1.265210 -0.793961 12 1 0 -0.757977 2.312587 -0.493322 13 1 0 -0.993526 1.228901 -1.842831 14 6 0 -0.650618 -1.265986 -0.793135 15 1 0 -0.993376 -1.230416 -1.842002 16 1 0 -0.757613 -2.313158 -0.491762 17 16 0 -1.638993 -0.000021 0.201970 18 8 0 -1.377892 0.000666 1.627220 19 8 0 -3.029441 -0.000116 -0.190320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397319 0.000000 3 C 2.415553 1.400143 0.000000 4 C 2.796910 2.430475 1.399419 0.000000 5 C 2.441031 2.820317 2.430473 1.400141 0.000000 6 C 1.420453 2.441026 2.796903 2.415546 1.397314 7 H 2.161315 1.088123 2.162696 3.416015 3.908341 8 H 3.401854 2.158048 1.089346 2.159051 3.414696 9 H 3.885829 3.414698 2.159052 1.089346 2.158045 10 H 3.430492 3.908342 3.416015 2.162696 1.088124 11 C 2.411131 3.707570 4.241944 3.801545 2.570422 12 H 3.365817 4.546338 4.831635 4.107444 2.760920 13 H 2.868821 4.230580 4.903593 4.539127 3.310871 14 C 1.489310 2.570454 3.801553 4.241919 3.707530 15 H 2.176429 3.310878 4.539146 4.903624 4.230612 16 H 2.181262 2.760970 4.107451 4.831589 4.546271 17 S 2.589541 3.751925 4.606600 4.606511 3.751727 18 O 3.141125 3.906970 4.510050 4.509864 3.906570 19 O 3.836201 5.054416 6.010219 6.010111 5.054177 6 7 8 9 10 6 C 0.000000 7 H 3.430490 0.000000 8 H 3.885823 2.486804 0.000000 9 H 3.401846 4.311639 2.483051 0.000000 10 H 2.161311 4.996290 4.311639 2.486803 0.000000 11 C 1.489312 4.556820 5.323717 4.696446 2.849137 12 H 2.181270 5.473194 5.894869 4.823176 2.616002 13 H 2.176426 4.987222 5.985927 5.452049 3.547548 14 C 2.411105 2.849202 4.696465 5.323683 4.556765 15 H 2.868838 3.547543 5.452065 5.985962 4.987255 16 H 3.365772 2.616125 4.823204 5.894808 5.473103 17 S 2.589432 4.278253 5.568428 5.568289 4.277936 18 O 3.140921 4.409527 5.335229 5.334936 4.408887 19 O 3.836072 5.457204 6.970491 6.970319 5.456803 11 12 13 14 15 11 C 0.000000 12 H 1.094926 0.000000 13 H 1.104032 1.746720 0.000000 14 C 2.531196 3.592715 2.728353 0.000000 15 H 2.728347 3.798318 2.459317 1.104025 0.000000 16 H 3.592692 4.625745 3.798318 1.094916 1.746729 17 S 1.889221 2.570560 2.471454 1.889388 2.471540 18 O 2.826625 3.197807 3.701020 2.826916 3.701205 19 O 2.761018 3.255757 2.895897 2.761270 2.896075 16 17 18 19 16 H 0.000000 17 S 2.570738 0.000000 18 O 3.198220 1.448970 0.000000 19 O 3.256107 1.444727 2.455823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889684 0.7346208 0.6772380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1591730043 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692515595160E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003529762 -0.000472954 0.008944507 2 6 -0.001180226 -0.000804942 -0.002138015 3 6 0.000585328 0.000607972 -0.003376675 4 6 0.000588011 -0.000610248 -0.003376056 5 6 -0.001174689 0.000805001 -0.002139749 6 6 -0.003524602 0.000481081 0.008940145 7 1 0.000049391 -0.000066624 -0.000277332 8 1 0.000012635 -0.000037577 -0.000310408 9 1 0.000012956 0.000037170 -0.000310383 10 1 0.000050062 0.000066621 -0.000277699 11 6 -0.011298164 -0.006111964 0.017924662 12 1 -0.001247419 -0.000755582 0.002617902 13 1 0.000062731 0.001374715 0.001053269 14 6 -0.011316966 0.006143410 0.017939145 15 1 0.000062085 -0.001373238 0.001055310 16 1 -0.001249597 0.000759050 0.002619360 17 16 0.021117017 -0.000007371 -0.030442417 18 8 0.004563771 -0.000019946 -0.014648109 19 8 0.007417436 -0.000014576 -0.003797456 ------------------------------------------------------------------- Cartesian Forces: Max 0.030442417 RMS 0.007130975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001978684 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 4.15194 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714844 -0.710826 -0.594292 2 6 0 1.822713 -1.410813 -0.113373 3 6 0 2.909708 -0.698980 0.411437 4 6 0 2.909541 0.699556 0.411098 5 6 0 1.822397 1.410870 -0.114100 6 6 0 0.714713 0.710385 -0.594702 7 1 0 1.822043 -2.498792 -0.097228 8 1 0 3.751667 -1.241317 0.840096 9 1 0 3.751358 1.242305 0.839512 10 1 0 1.821471 2.498858 -0.098508 11 6 0 -0.659275 1.261306 -0.779713 12 1 0 -0.769121 2.306181 -0.467566 13 1 0 -0.993267 1.243097 -1.832923 14 6 0 -0.659079 -1.262057 -0.778873 15 1 0 -0.993124 -1.244598 -1.832074 16 1 0 -0.768777 -2.306718 -0.465990 17 16 0 -1.633072 -0.000024 0.193050 18 8 0 -1.374808 0.000654 1.618368 19 8 0 -3.025087 -0.000125 -0.193098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395936 0.000000 3 C 2.414345 1.401317 0.000000 4 C 2.795833 2.431033 1.398536 0.000000 5 C 2.441077 2.821684 2.431030 1.401315 0.000000 6 C 1.421212 2.441071 2.795824 2.414337 1.395931 7 H 2.160968 1.088099 2.163580 3.416208 3.909699 8 H 3.400174 2.158401 1.089390 2.158750 3.415651 9 H 3.884705 3.415655 2.158752 1.089390 2.158398 10 H 3.431108 3.909700 3.416208 2.163581 1.088100 11 C 2.410787 3.707357 4.242547 3.803951 2.573734 12 H 3.364602 4.545229 4.830883 4.109239 2.764504 13 H 2.875703 4.234364 4.903268 4.534642 3.303099 14 C 1.491841 2.573774 3.803964 4.242524 3.707316 15 H 2.175815 3.303105 4.534660 4.903300 4.234396 16 H 2.182765 2.764562 4.109252 4.830837 4.545159 17 S 2.576404 3.745221 4.601423 4.601336 3.745028 18 O 3.125494 3.900680 4.505912 4.505731 3.900292 19 O 3.827941 5.049511 6.006301 6.006198 5.049282 6 7 8 9 10 6 C 0.000000 7 H 3.431105 0.000000 8 H 3.884698 2.486619 0.000000 9 H 3.400165 4.312256 2.483622 0.000000 10 H 2.160962 4.997650 4.312255 2.486618 0.000000 11 C 1.491840 4.556431 5.323844 4.698504 2.854764 12 H 2.182771 5.471658 5.893407 4.824419 2.623832 13 H 2.175814 4.994030 5.985962 5.445491 3.536648 14 C 2.410758 2.854841 4.698529 5.323810 4.556370 15 H 2.875718 3.536645 5.445507 5.985998 4.994062 16 H 3.364553 2.623971 4.824454 5.893345 5.471561 17 S 2.576302 4.273865 5.563712 5.563577 4.273556 18 O 3.125299 4.405718 5.331880 5.331593 4.405097 19 O 3.827821 5.454098 6.966522 6.966356 5.453713 11 12 13 14 15 11 C 0.000000 12 H 1.096022 0.000000 13 H 1.105050 1.744875 0.000000 14 C 2.523363 3.583482 2.738339 0.000000 15 H 2.738334 3.810524 2.487695 1.105044 0.000000 16 H 3.583463 4.612899 3.810523 1.096013 1.744882 17 S 1.866949 2.549785 2.461558 1.867090 2.461630 18 O 2.802146 3.167560 3.687906 2.802405 3.688073 19 O 2.744520 3.237864 2.891871 2.744740 2.892028 16 17 18 19 16 H 0.000000 17 S 2.549937 0.000000 18 O 3.167931 1.448529 0.000000 19 O 3.238174 1.444581 2.450476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063822 0.7372865 0.6782999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5358673973 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723065206001E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003536719 -0.000422164 0.008530121 2 6 -0.001066829 -0.000769669 -0.001655310 3 6 0.000495819 0.000409781 -0.003532164 4 6 0.000498714 -0.000412470 -0.003531495 5 6 -0.001060652 0.000770234 -0.001657271 6 6 -0.003531398 0.000430805 0.008525412 7 1 0.000049774 -0.000063916 -0.000284017 8 1 0.000053635 -0.000020398 -0.000378131 9 1 0.000053989 0.000019900 -0.000378045 10 1 0.000050539 0.000063927 -0.000284385 11 6 -0.008341302 -0.002972907 0.015045317 12 1 -0.000937348 -0.000534315 0.002395147 13 1 0.000025291 0.001393230 0.000994244 14 6 -0.008357720 0.003000895 0.015060599 15 1 0.000024547 -0.001391829 0.000996348 16 1 -0.000939221 0.000537492 0.002396600 17 16 0.015528322 -0.000006162 -0.024776062 18 8 0.004931768 -0.000018318 -0.012713694 19 8 0.006058792 -0.000014117 -0.004753216 ------------------------------------------------------------------- Cartesian Forces: Max 0.024776062 RMS 0.005828467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002349966 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 4.39594 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711256 -0.711220 -0.585733 2 6 0 1.821669 -1.411578 -0.114834 3 6 0 2.910219 -0.698627 0.407717 4 6 0 2.910055 0.699199 0.407378 5 6 0 1.821360 1.411636 -0.115564 6 6 0 0.711130 0.710788 -0.586149 7 1 0 1.822655 -2.499559 -0.100700 8 1 0 3.752608 -1.241469 0.835001 9 1 0 3.752303 1.242451 0.834418 10 1 0 1.822093 2.499626 -0.101984 11 6 0 -0.666516 1.259660 -0.765501 12 1 0 -0.778711 2.301183 -0.439487 13 1 0 -0.993116 1.260343 -1.821977 14 6 0 -0.666335 -1.260384 -0.764646 15 1 0 -0.992983 -1.261828 -1.821102 16 1 0 -0.778388 -2.301683 -0.437893 17 16 0 -1.628072 -0.000026 0.184479 18 8 0 -1.370899 0.000640 1.609308 19 8 0 -3.020947 -0.000136 -0.197144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394727 0.000000 3 C 2.412994 1.402248 0.000000 4 C 2.794686 2.431598 1.397826 0.000000 5 C 2.441292 2.823213 2.431593 1.402245 0.000000 6 C 1.422008 2.441284 2.794675 2.412985 1.394721 7 H 2.160700 1.088074 2.164403 3.416524 3.911223 8 H 3.398451 2.158621 1.089435 2.158460 3.416468 9 H 3.883507 3.416474 2.158463 1.089435 2.158618 10 H 3.431836 3.911224 3.416523 2.164404 1.088075 11 C 2.411419 3.708092 4.243154 3.805472 2.575857 12 H 3.363921 4.544444 4.829577 4.109808 2.767054 13 H 2.884483 4.239872 4.903582 4.529862 3.294846 14 C 1.493770 2.575904 3.805489 4.243132 3.708049 15 H 2.175715 3.294851 4.529880 4.903617 4.239905 16 H 2.184140 2.767120 4.109826 4.829533 4.544372 17 S 2.563489 3.739356 4.597169 4.597085 3.739170 18 O 3.108106 3.893523 4.501196 4.501021 3.893149 19 O 3.819160 5.044787 6.002706 6.002608 5.044571 6 7 8 9 10 6 C 0.000000 7 H 3.431833 0.000000 8 H 3.883498 2.486573 0.000000 9 H 3.398442 4.312844 2.483919 0.000000 10 H 2.160693 4.999185 4.312843 2.486574 0.000000 11 C 1.493766 4.557375 5.324087 4.699575 2.858486 12 H 2.184146 5.470741 5.891312 4.824297 2.630108 13 H 2.175716 5.002822 5.986692 5.438360 3.524145 14 C 2.411388 2.858575 4.699605 5.324054 4.557310 15 H 2.884497 3.524142 5.438375 5.986730 5.002855 16 H 3.363870 2.630262 4.824338 5.891250 5.470640 17 S 2.563394 4.270423 5.560223 5.560091 4.270124 18 O 3.107923 4.401581 5.328481 5.328204 4.400983 19 O 3.819049 5.451321 6.963280 6.963122 5.450954 11 12 13 14 15 11 C 0.000000 12 H 1.097107 0.000000 13 H 1.105807 1.743731 0.000000 14 C 2.520045 3.578145 2.752962 0.000000 15 H 2.752958 3.827509 2.522171 1.105803 0.000000 16 H 3.578129 4.602867 3.827509 1.097099 1.743736 17 S 1.847664 2.531069 2.453072 1.847777 2.453128 18 O 2.778670 3.136997 3.674682 2.778894 3.674828 19 O 2.730103 3.222177 2.888077 2.730290 2.888208 16 17 18 19 16 H 0.000000 17 S 2.531193 0.000000 18 O 3.137323 1.447853 0.000000 19 O 3.222445 1.444208 2.446616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225662 0.7399691 0.6791697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8877959507 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000161 0.000001 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748416021647E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003351622 -0.000362047 0.007937705 2 6 -0.000944203 -0.000688585 -0.001177038 3 6 0.000491646 0.000264166 -0.003619030 4 6 0.000494721 -0.000267228 -0.003618364 5 6 -0.000937535 0.000689606 -0.001179279 6 6 -0.003346439 0.000370997 0.007932924 7 1 0.000047283 -0.000056430 -0.000274683 8 1 0.000097056 -0.000005914 -0.000441530 9 1 0.000097438 0.000005333 -0.000441399 10 1 0.000048141 0.000056458 -0.000275059 11 6 -0.005693491 -0.000268552 0.012268608 12 1 -0.000630313 -0.000340280 0.002133932 13 1 0.000035473 0.001392132 0.000905515 14 6 -0.005706756 0.000292066 0.012283363 15 1 0.000034739 -0.001390913 0.000907568 16 1 -0.000631820 0.000343082 0.002135320 17 16 0.010256675 -0.000004117 -0.019356176 18 8 0.005040187 -0.000016374 -0.010550800 19 8 0.004598819 -0.000013399 -0.005571577 ------------------------------------------------------------------- Cartesian Forces: Max 0.019356176 RMS 0.004650037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842182 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.63978 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707244 -0.711614 -0.576214 2 6 0 1.820576 -1.412381 -0.116021 3 6 0 2.910898 -0.698349 0.403147 4 6 0 2.910738 0.698918 0.402809 5 6 0 1.820275 1.412440 -0.116753 6 6 0 0.707125 0.711193 -0.576635 7 1 0 1.823343 -2.500365 -0.104614 8 1 0 3.754408 -1.241472 0.827960 9 1 0 3.754110 1.242445 0.827379 10 1 0 1.822794 2.500432 -0.105904 11 6 0 -0.672263 1.260599 -0.751579 12 1 0 -0.786011 2.297880 -0.409489 13 1 0 -0.992573 1.280934 -1.810244 14 6 0 -0.672096 -1.261297 -0.750706 15 1 0 -0.992451 -1.282404 -1.809341 16 1 0 -0.785707 -2.298341 -0.407875 17 16 0 -1.624333 -0.000027 0.176506 18 8 0 -1.366222 0.000626 1.600391 19 8 0 -3.017298 -0.000148 -0.202716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393686 0.000000 3 C 2.411517 1.402917 0.000000 4 C 2.793469 2.432122 1.397268 0.000000 5 C 2.441629 2.824821 2.432116 1.402913 0.000000 6 C 1.422808 2.441620 2.793457 2.411508 1.393680 7 H 2.160489 1.088047 2.165146 3.416916 3.912825 8 H 3.396714 2.158707 1.089476 2.158159 3.417105 9 H 3.882243 3.417112 2.158162 1.089476 2.158703 10 H 3.432620 3.912826 3.416914 2.165146 1.088048 11 C 2.413176 3.709852 4.243809 3.806046 2.576588 12 H 3.363727 4.543837 4.827515 4.108826 2.768108 13 H 2.895248 4.247134 4.904463 4.524620 3.285928 14 C 1.495051 2.576639 3.806065 4.243788 3.709809 15 H 2.176090 3.285932 4.524638 4.904500 4.247172 16 H 2.185164 2.768179 4.108846 4.827471 4.543764 17 S 2.551313 3.734664 4.594273 4.594193 3.734487 18 O 3.089361 3.885658 4.496188 4.496020 3.885302 19 O 3.810236 5.040530 5.999838 5.999747 5.040329 6 7 8 9 10 6 C 0.000000 7 H 3.432616 0.000000 8 H 3.882232 2.486668 0.000000 9 H 3.396705 4.313363 2.483917 0.000000 10 H 2.160482 5.000797 4.313360 2.486670 0.000000 11 C 1.495046 4.559766 5.324539 4.699597 2.859963 12 H 2.185169 5.470359 5.888438 4.822497 2.634209 13 H 2.176090 5.013659 5.988029 5.430427 3.509736 14 C 2.413145 2.860060 4.699630 5.324507 4.559699 15 H 2.895263 3.509732 5.430442 5.988071 5.013696 16 H 3.363677 2.634373 4.822541 5.888374 5.470255 17 S 2.551226 4.268160 5.558457 5.558329 4.267873 18 O 3.089193 4.397195 5.325440 5.325172 4.396623 19 O 3.810137 5.449084 6.961263 6.961113 5.448740 11 12 13 14 15 11 C 0.000000 12 H 1.098142 0.000000 13 H 1.106248 1.743262 0.000000 14 C 2.521896 3.577310 2.772772 0.000000 15 H 2.772769 3.849758 2.563338 1.106246 0.000000 16 H 3.577298 4.596222 3.849759 1.098136 1.743267 17 S 1.832201 2.515264 2.446867 1.832288 2.446907 18 O 2.756968 3.107031 3.662136 2.757158 3.662259 19 O 2.718442 3.209725 2.885278 2.718595 2.885382 16 17 18 19 16 H 0.000000 17 S 2.515361 0.000000 18 O 3.107311 1.447091 0.000000 19 O 3.209950 1.443662 2.444841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368769 0.7425485 0.6797586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1963307353 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.000083 0.000001 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769329658997E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003000839 -0.000296302 0.007186427 2 6 -0.000796400 -0.000571942 -0.000731899 3 6 0.000586861 0.000164692 -0.003630609 4 6 0.000590011 -0.000168054 -0.003630057 5 6 -0.000789519 0.000573325 -0.000734443 6 6 -0.002996109 0.000305254 0.007181951 7 1 0.000041995 -0.000045305 -0.000245424 8 1 0.000139456 0.000004545 -0.000493222 9 1 0.000139861 -0.000005191 -0.000493070 10 1 0.000042928 0.000045344 -0.000245826 11 6 -0.003574817 0.001668106 0.009841396 12 1 -0.000362820 -0.000196179 0.001850450 13 1 0.000072831 0.001348788 0.000805911 14 6 -0.003584600 -0.001649437 0.009854409 15 1 0.000072213 -0.001347822 0.000807800 16 1 -0.000363936 0.000198570 0.001851706 17 16 0.005785714 -0.000001805 -0.014635529 18 8 0.004804179 -0.000014204 -0.008382747 19 8 0.003192989 -0.000012381 -0.006157226 ------------------------------------------------------------------- Cartesian Forces: Max 0.014635529 RMS 0.003695671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003448851 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24375 NET REACTION COORDINATE UP TO THIS POINT = 4.88353 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703045 -0.711984 -0.566008 2 6 0 1.819514 -1.413156 -0.116819 3 6 0 2.911930 -0.698136 0.397699 4 6 0 2.911774 0.698700 0.397362 5 6 0 1.819224 1.413218 -0.117556 6 6 0 0.702933 0.711577 -0.566436 7 1 0 1.824057 -2.501135 -0.108602 8 1 0 3.757312 -1.241345 0.818757 9 1 0 3.757021 1.242305 0.818179 10 1 0 1.823526 2.501203 -0.109899 11 6 0 -0.676432 1.263936 -0.738164 12 1 0 -0.790621 2.296209 -0.378486 13 1 0 -0.991241 1.304377 -1.798035 14 6 0 -0.676277 -1.264609 -0.737273 15 1 0 -0.991128 -1.305833 -1.797101 16 1 0 -0.790333 -2.296631 -0.376850 17 16 0 -1.622070 -0.000028 0.169343 18 8 0 -1.361096 0.000611 1.592028 19 8 0 -3.014397 -0.000162 -0.209897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392809 0.000000 3 C 2.409999 1.403337 0.000000 4 C 2.792238 2.432561 1.396836 0.000000 5 C 2.442017 2.826375 2.432553 1.403333 0.000000 6 C 1.423561 2.442007 2.792224 2.409990 1.392803 7 H 2.160312 1.088020 2.165783 3.417320 3.914367 8 H 3.395047 2.158677 1.089512 2.157842 3.417539 9 H 3.880978 3.417548 2.157845 1.089512 2.158673 10 H 3.433378 3.914368 3.417317 2.165783 1.088020 11 C 2.415958 3.712498 4.244555 3.805803 2.575992 12 H 3.363841 4.543199 4.824670 4.106300 2.767497 13 H 2.907612 4.255798 4.905716 4.518865 3.276365 14 C 1.495746 2.576045 3.805823 4.244537 3.712456 15 H 2.176803 3.276366 4.518883 4.905758 4.255842 16 H 2.185650 2.767571 4.106320 4.824625 4.543127 17 S 2.540430 3.731397 4.593110 4.593033 3.731230 18 O 3.070113 3.877522 4.491483 4.491323 3.877186 19 O 3.801695 5.037055 5.998141 5.998057 5.036870 6 7 8 9 10 6 C 0.000000 7 H 3.433373 0.000000 8 H 3.880966 2.486874 0.000000 9 H 3.395039 4.313771 2.483650 0.000000 10 H 2.160305 5.002339 4.313769 2.486877 0.000000 11 C 1.495740 4.563393 5.325272 4.698742 2.859254 12 H 2.185654 5.470273 5.884842 4.819104 2.635891 13 H 2.176803 5.026133 5.989746 5.421663 3.493581 14 C 2.415929 2.859353 4.698776 5.325241 4.563327 15 H 2.907631 3.493572 5.421675 5.989793 5.026176 16 H 3.363792 2.636061 4.819148 5.884777 5.470167 17 S 2.540352 4.267152 5.558809 5.558687 4.266880 18 O 3.069960 4.392731 5.323393 5.323136 4.392190 19 O 3.801609 5.447547 6.960942 6.960803 5.447231 11 12 13 14 15 11 C 0.000000 12 H 1.099088 0.000000 13 H 1.106376 1.743301 0.000000 14 C 2.528545 3.580673 2.797160 0.000000 15 H 2.797158 3.876515 2.610210 1.106374 0.000000 16 H 3.580664 4.592839 3.876517 1.099083 1.743305 17 S 1.820825 2.502823 2.443357 1.820890 2.443382 18 O 2.737618 3.078658 3.650908 2.737774 3.651009 19 O 2.709814 3.201081 2.883949 2.709937 2.884027 16 17 18 19 16 H 0.000000 17 S 2.502898 0.000000 18 O 3.078891 1.446423 0.000000 19 O 3.201266 1.443052 2.445473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489885 0.7448683 0.6799944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4473067881 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786749492363E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002541795 -0.000230567 0.006340780 2 6 -0.000616810 -0.000438051 -0.000351959 3 6 0.000771471 0.000101293 -0.003574865 4 6 0.000774577 -0.000104831 -0.003574573 5 6 -0.000610063 0.000439623 -0.000354767 6 6 -0.002537783 0.000239173 0.006336954 7 1 0.000034729 -0.000032888 -0.000197372 8 1 0.000176140 0.000010484 -0.000526668 9 1 0.000176549 -0.000011164 -0.000526543 10 1 0.000035693 0.000032943 -0.000197801 11 6 -0.002093741 0.002689463 0.007922187 12 1 -0.000166604 -0.000111002 0.001569642 13 1 0.000112216 0.001251094 0.000711232 14 6 -0.002100299 -0.002675183 0.007932732 15 1 0.000111770 -0.001250392 0.000712887 16 1 -0.000167355 0.000112998 0.001570705 17 16 0.002441666 0.000000065 -0.010897338 18 8 0.004191750 -0.000011970 -0.006449082 19 8 0.002007889 -0.000011090 -0.006446149 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897338 RMS 0.002990477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004195947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24381 NET REACTION COORDINATE UP TO THIS POINT = 5.12735 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698939 -0.712308 -0.555463 2 6 0 1.818602 -1.413839 -0.117163 3 6 0 2.913537 -0.697971 0.391399 4 6 0 2.913387 0.698529 0.391061 5 6 0 1.818323 1.413904 -0.117904 6 6 0 0.698833 0.711916 -0.555897 7 1 0 1.824743 -2.501802 -0.112156 8 1 0 3.761482 -1.241136 0.807406 9 1 0 3.761200 1.242082 0.806829 10 1 0 1.824232 2.501872 -0.113463 11 6 0 -0.679242 1.268953 -0.725269 12 1 0 -0.792801 2.295686 -0.347431 13 1 0 -0.989005 1.329517 -1.785550 14 6 0 -0.679097 -1.269603 -0.724361 15 1 0 -0.988900 -1.330961 -1.784585 16 1 0 -0.792526 -2.296070 -0.345774 17 16 0 -1.621247 -0.000027 0.163042 18 8 0 -1.356088 0.000597 1.584485 19 8 0 -3.012345 -0.000175 -0.218576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392083 0.000000 3 C 2.408567 1.403561 0.000000 4 C 2.791083 2.432887 1.396500 0.000000 5 C 2.442387 2.827742 2.432879 1.403557 0.000000 6 C 1.424224 2.442376 2.791068 2.408559 1.392078 7 H 2.160149 1.087993 2.166298 3.417673 3.915715 8 H 3.393559 2.158573 1.089542 2.157523 3.417792 9 H 3.879810 3.417801 2.157527 1.089541 2.158570 10 H 3.434036 3.915716 3.417670 2.166298 1.087993 11 C 2.419424 3.715694 4.245444 3.805070 2.574438 12 H 3.364015 4.542359 4.821286 4.102696 2.765536 13 H 2.920842 4.265228 4.907102 4.512698 3.266382 14 C 1.496024 2.574489 3.805089 4.245427 3.715656 15 H 2.177677 3.266379 4.512715 4.907149 4.265279 16 H 2.185576 2.765608 4.102712 4.821239 4.542286 17 S 2.531177 3.729603 4.593858 4.593786 3.729446 18 O 3.051352 3.869740 4.487889 4.487737 3.869425 19 O 3.793976 5.034558 5.997922 5.997845 5.034392 6 7 8 9 10 6 C 0.000000 7 H 3.434030 0.000000 8 H 3.879797 2.487133 0.000000 9 H 3.393551 4.314055 2.483218 0.000000 10 H 2.160142 5.003674 4.314052 2.487137 0.000000 11 C 1.496017 4.567761 5.326318 4.697400 2.856883 12 H 2.185580 5.470173 5.880838 4.814699 2.635549 13 H 2.177677 5.039487 5.991561 5.412257 3.476291 14 C 2.419398 2.856979 4.697432 5.326288 4.567699 15 H 2.920867 3.476274 5.412266 5.991613 5.039541 16 H 3.363969 2.635717 4.814738 5.880769 5.470068 17 S 2.531108 4.267254 5.561414 5.561297 4.266999 18 O 3.051215 4.388426 5.323089 5.322844 4.387920 19 O 3.793903 5.446732 6.962568 6.962440 5.446446 11 12 13 14 15 11 C 0.000000 12 H 1.099927 0.000000 13 H 1.106263 1.743607 0.000000 14 C 2.538556 3.586961 2.824462 0.000000 15 H 2.824463 3.905949 2.660478 1.106263 0.000000 16 H 3.586954 4.591757 3.905949 1.099923 1.743610 17 S 1.812948 2.493432 2.442218 1.812996 2.442233 18 O 2.720627 3.052381 3.641142 2.720753 3.641224 19 O 2.703848 3.195929 2.883989 2.703944 2.884043 16 17 18 19 16 H 0.000000 17 S 2.493489 0.000000 18 O 3.052569 1.445963 0.000000 19 O 3.196077 1.442493 2.448309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591771 0.7467956 0.6798486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6387878317 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801471596632E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002044833 -0.000172383 0.005487501 2 6 -0.000412618 -0.000306743 -0.000057235 3 6 0.001009139 0.000062792 -0.003472804 4 6 0.001012074 -0.000066375 -0.003472903 5 6 -0.000406347 0.000308344 -0.000060211 6 6 -0.002041639 0.000180367 0.005484512 7 1 0.000027348 -0.000021668 -0.000138097 8 1 0.000203619 0.000012621 -0.000540078 9 1 0.000204020 -0.000013299 -0.000540013 10 1 0.000028289 0.000021732 -0.000138550 11 6 -0.001178859 0.002933767 0.006495684 12 1 -0.000048652 -0.000074339 0.001312423 13 1 0.000137006 0.001106902 0.000628248 14 6 -0.001182893 -0.002922911 0.006503635 15 1 0.000136734 -0.001106401 0.000629633 16 1 -0.000049109 0.000075994 0.001313263 17 16 0.000219837 0.000001053 -0.008118797 18 8 0.003253344 -0.000009831 -0.004870976 19 8 0.001133541 -0.000009622 -0.006445234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118797 RMS 0.002478990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017226 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 5.37130 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695152 -0.712579 -0.544825 2 6 0 1.817968 -1.414385 -0.117046 3 6 0 2.915935 -0.697839 0.384252 4 6 0 2.915790 0.698389 0.383914 5 6 0 1.817701 1.414453 -0.117794 6 6 0 0.695052 0.712202 -0.545264 7 1 0 1.825383 -2.502327 -0.114817 8 1 0 3.767005 -1.240905 0.794018 9 1 0 3.766732 1.241835 0.793443 10 1 0 1.824894 2.502399 -0.116135 11 6 0 -0.681063 1.274776 -0.712729 12 1 0 -0.793263 2.295673 -0.316946 13 1 0 -0.985998 1.355067 -1.772840 14 6 0 -0.680925 -1.275406 -0.711807 15 1 0 -0.985899 -1.356502 -1.771846 16 1 0 -0.792997 -2.296021 -0.315269 17 16 0 -1.621660 -0.000026 0.157526 18 8 0 -1.351883 0.000583 1.577844 19 8 0 -3.011067 -0.000189 -0.228563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391489 0.000000 3 C 2.407338 1.403663 0.000000 4 C 2.790093 2.433102 1.396228 0.000000 5 C 2.442690 2.828838 2.433093 1.403659 0.000000 6 C 1.424781 2.442680 2.790078 2.407331 1.391484 7 H 2.159983 1.087970 2.166692 3.417939 3.916789 8 H 3.392331 2.158444 1.089564 2.157223 3.417910 9 H 3.878827 3.417919 2.157226 1.089564 2.158442 10 H 3.434556 3.916790 3.417934 2.166692 1.087971 11 C 2.423167 3.719083 4.246524 3.804235 2.572408 12 H 3.364059 4.541257 4.817773 4.098731 2.762851 13 H 2.934186 4.274780 4.908416 4.506303 3.256292 14 C 1.496077 2.572454 3.804251 4.246508 3.719049 15 H 2.178566 3.256284 4.506318 4.908468 4.274840 16 H 2.185079 2.762917 4.098742 4.817722 4.541184 17 S 2.523617 3.729187 4.596533 4.596465 3.729042 18 O 3.033921 3.862996 4.486282 4.486139 3.862704 19 O 3.787291 5.033086 5.999300 5.999231 5.032940 6 7 8 9 10 6 C 0.000000 7 H 3.434550 0.000000 8 H 3.878814 2.487381 0.000000 9 H 3.392325 4.314223 2.482739 0.000000 10 H 2.159977 5.004726 4.314220 2.487386 0.000000 11 C 1.496070 4.572338 5.327687 4.696011 2.853560 12 H 2.185083 5.469824 5.876876 4.810103 2.633972 13 H 2.178565 5.052959 5.993235 5.402506 3.458635 14 C 2.423146 2.853649 4.696039 5.327657 4.572282 15 H 2.934218 3.458607 5.402510 5.993293 5.053024 16 H 3.364014 2.634132 4.810135 5.876801 5.469720 17 S 2.523556 4.268229 5.566202 5.566092 4.267992 18 O 3.033798 4.384596 5.325288 5.325055 4.384126 19 O 3.787230 5.446547 6.966154 6.966037 5.446293 11 12 13 14 15 11 C 0.000000 12 H 1.100665 0.000000 13 H 1.106014 1.743993 0.000000 14 C 2.550182 3.594599 2.852761 0.000000 15 H 2.852767 3.936017 2.711569 1.106014 0.000000 16 H 3.594592 4.591695 3.936014 1.100663 1.743996 17 S 1.807536 2.486283 2.442673 1.807572 2.442681 18 O 2.705604 3.028156 3.632572 2.705704 3.632636 19 O 2.699790 3.193345 2.884859 2.699863 2.884893 16 17 18 19 16 H 0.000000 17 S 2.486325 0.000000 18 O 3.028303 1.445713 0.000000 19 O 3.193462 1.442052 2.452753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680962 0.7482469 0.6793252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7779576141 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814027488296E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001566276 -0.000126776 0.004697874 2 6 -0.000199697 -0.000192010 0.000149647 3 6 0.001253304 0.000039831 -0.003346731 4 6 0.001255983 -0.000043327 -0.003347274 5 6 -0.000194120 0.000193520 0.000146618 6 6 -0.001563860 0.000133956 0.004695710 7 1 0.000022081 -0.000012895 -0.000078361 8 1 0.000220989 0.000012406 -0.000536831 9 1 0.000221372 -0.000013050 -0.000536851 10 1 0.000022952 0.000012965 -0.000078824 11 6 -0.000654889 0.002696382 0.005433901 12 1 0.000008459 -0.000066329 0.001087053 13 1 0.000144750 0.000937804 0.000555675 14 6 -0.000657185 -0.002687973 0.005439535 15 1 0.000144617 -0.000937420 0.000556789 16 1 0.000008208 0.000067691 0.001087658 17 16 -0.001121661 0.000001213 -0.006082189 18 8 0.002096453 -0.000007882 -0.003623458 19 8 0.000558520 -0.000008104 -0.006219940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219940 RMS 0.002092315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771141 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.61533 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691841 -0.712800 -0.534216 2 6 0 1.817735 -1.414777 -0.116509 3 6 0 2.919297 -0.697726 0.376233 4 6 0 2.919159 0.698268 0.375893 5 6 0 1.817481 1.414848 -0.117265 6 6 0 0.691746 0.712439 -0.534660 7 1 0 1.826018 -2.502701 -0.116301 8 1 0 3.773915 -1.240699 0.778715 9 1 0 3.773653 1.241611 0.778137 10 1 0 1.825554 2.502774 -0.117632 11 6 0 -0.682213 1.280688 -0.700387 12 1 0 -0.792734 2.295655 -0.287433 13 1 0 -0.982429 1.379918 -1.759929 14 6 0 -0.682079 -1.281300 -0.699455 15 1 0 -0.982333 -1.381344 -1.758909 16 1 0 -0.792473 -2.295968 -0.285740 17 16 0 -1.623074 -0.000025 0.152704 18 8 0 -1.349208 0.000570 1.572140 19 8 0 -3.010402 -0.000203 -0.239661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391003 0.000000 3 C 2.406388 1.403708 0.000000 4 C 2.789329 2.433218 1.395994 0.000000 5 C 2.442908 2.829625 2.433209 1.403704 0.000000 6 C 1.425239 2.442898 2.789315 2.406383 1.390999 7 H 2.159805 1.087955 2.166975 3.418100 3.917558 8 H 3.391408 2.158326 1.089579 2.156957 3.417944 9 H 3.878087 3.417953 2.156960 1.089579 2.158324 10 H 3.434933 3.917559 3.418096 2.166976 1.087956 11 C 2.426856 3.722390 4.247836 3.803613 2.570312 12 H 3.363876 4.539942 4.814557 4.095094 2.760073 13 H 2.947035 4.283931 4.909507 4.499863 3.246392 14 C 1.496045 2.570352 3.803626 4.247820 3.722360 15 H 2.179377 3.246379 4.499876 4.909562 4.283999 16 H 2.184342 2.760131 4.095097 4.814501 4.539868 17 S 2.517685 3.730036 4.601075 4.601012 3.729903 18 O 3.018528 3.858014 4.487532 4.487398 3.857744 19 O 3.781687 5.032603 6.002266 6.002205 5.032475 6 7 8 9 10 6 C 0.000000 7 H 3.434927 0.000000 8 H 3.878075 2.487570 0.000000 9 H 3.391403 4.314298 2.482310 0.000000 10 H 2.159799 5.005475 4.314295 2.487574 0.000000 11 C 1.496040 4.576725 5.329373 4.694923 2.849911 12 H 2.184347 5.469129 5.873394 4.806074 2.631950 13 H 2.179374 5.065927 5.994593 5.392701 3.441325 14 C 2.426839 2.849989 4.694946 5.329344 4.576675 15 H 2.947076 3.441284 5.392700 5.994656 5.066004 16 H 3.363834 2.632099 4.806096 5.873313 5.469027 17 S 2.517631 4.269893 5.573029 5.572925 4.269675 18 O 3.018419 4.381695 5.330728 5.330509 4.381264 19 O 3.781637 5.446896 6.971576 6.971472 5.446674 11 12 13 14 15 11 C 0.000000 12 H 1.101319 0.000000 13 H 1.105714 1.744363 0.000000 14 C 2.561988 3.602307 2.880433 0.000000 15 H 2.880444 3.965036 2.761262 1.105714 0.000000 16 H 3.602300 4.591624 3.965029 1.101317 1.744366 17 S 1.803667 2.480592 2.443939 1.803694 2.443943 18 O 2.692205 3.005843 3.624887 2.692284 3.624937 19 O 2.696927 3.192381 2.885935 2.696981 2.885954 16 17 18 19 16 H 0.000000 17 S 2.480622 0.000000 18 O 3.005954 1.445614 0.000000 19 O 3.192471 1.441745 2.458086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763499 0.7491676 0.6784355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8727863861 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824787751218E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139747 -0.000093759 0.004012729 2 6 0.000005509 -0.000100749 0.000276880 3 6 0.001464472 0.000025815 -0.003211856 4 6 0.001466861 -0.000029115 -0.003212818 5 6 0.000010293 0.000102096 0.000273904 6 6 -0.001137986 0.000100050 0.004011242 7 1 0.000020472 -0.000006558 -0.000027617 8 1 0.000229175 0.000011259 -0.000522648 9 1 0.000229529 -0.000011853 -0.000522757 10 1 0.000021243 0.000006634 -0.000028075 11 6 -0.000353911 0.002250284 0.004608248 12 1 0.000029534 -0.000068961 0.000893470 13 1 0.000141034 0.000766517 0.000489424 14 6 -0.000355118 -0.002243599 0.004611976 15 1 0.000140995 -0.000766175 0.000490281 16 1 0.000029411 0.000070064 0.000893849 17 16 -0.001865088 0.000000883 -0.004557589 18 8 0.000845581 -0.000006177 -0.002623047 19 8 0.000217742 -0.000006656 -0.005855594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855594 RMS 0.001791338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347074 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85935 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689116 -0.712977 -0.523705 2 6 0 1.818010 -1.415018 -0.115634 3 6 0 2.923711 -0.697625 0.367337 4 6 0 2.923579 0.698157 0.366994 5 6 0 1.817768 1.415093 -0.116397 6 6 0 0.689025 0.712633 -0.524152 7 1 0 1.826754 -2.502933 -0.116553 8 1 0 3.782177 -1.240545 0.761643 9 1 0 3.781927 1.241439 0.761061 10 1 0 1.826314 2.503009 -0.117899 11 6 0 -0.682874 1.286209 -0.688213 12 1 0 -0.791729 2.295349 -0.259310 13 1 0 -0.978463 1.403166 -1.746942 14 6 0 -0.682742 -1.286803 -0.687272 15 1 0 -0.978368 -1.404584 -1.745899 16 1 0 -0.791470 -2.295630 -0.257605 17 16 0 -1.625279 -0.000025 0.148544 18 8 0 -1.348761 0.000558 1.567456 19 8 0 -3.010173 -0.000216 -0.251659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390606 0.000000 3 C 2.405744 1.403741 0.000000 4 C 2.788811 2.433254 1.395782 0.000000 5 C 2.443038 2.830111 2.433245 1.403738 0.000000 6 C 1.425610 2.443029 2.788799 2.405740 1.390603 7 H 2.159614 1.087950 2.167164 3.418161 3.918036 8 H 3.390793 2.158242 1.089589 2.156735 3.417933 9 H 3.877607 3.417941 2.156738 1.089589 2.158241 10 H 3.435180 3.918036 3.418156 2.167165 1.087951 11 C 2.430260 3.725439 4.249381 3.803390 2.568423 12 H 3.363455 4.538524 4.811972 4.092285 2.757671 13 H 2.958917 4.292271 4.910240 4.493517 3.236932 14 C 1.496004 2.568457 3.803398 4.249365 3.725412 15 H 2.180042 3.236912 4.493526 4.910298 4.292346 16 H 2.183515 2.757720 4.092279 4.811911 4.538450 17 S 2.513294 3.732055 4.607367 4.607309 3.731933 18 O 3.005833 3.855527 4.492412 4.492288 3.855280 19 O 3.777139 5.033043 6.006706 6.006652 5.032933 6 7 8 9 10 6 C 0.000000 7 H 3.435175 0.000000 8 H 3.877598 2.487676 0.000000 9 H 3.390789 4.314304 2.481984 0.000000 10 H 2.159610 5.005942 4.314301 2.487680 0.000000 11 C 1.495999 4.580679 5.331346 4.694342 2.846381 12 H 2.183521 5.468120 5.870733 4.803146 2.630070 13 H 2.180038 5.077895 5.995490 5.383079 3.424939 14 C 2.430247 2.846447 4.694359 5.331317 4.580636 15 H 2.958965 3.424886 5.383072 5.995556 5.077983 16 H 3.363415 2.630203 4.803158 5.870647 5.468021 17 S 2.513246 4.272161 5.581699 5.581602 4.271963 18 O 3.005736 4.380325 5.340056 5.339852 4.379930 19 O 3.777098 5.447725 6.978626 6.978533 5.447534 11 12 13 14 15 11 C 0.000000 12 H 1.101894 0.000000 13 H 1.105422 1.744680 0.000000 14 C 2.573012 3.609272 2.906250 0.000000 15 H 2.906266 3.991777 2.807751 1.105422 0.000000 16 H 3.609265 4.590980 3.991765 1.101893 1.744682 17 S 1.800746 2.475861 2.445441 1.800768 2.445444 18 O 2.680364 2.985536 3.617964 2.680426 3.618002 19 O 2.694771 3.192361 2.886728 2.694810 2.886735 16 17 18 19 16 H 0.000000 17 S 2.475884 0.000000 18 O 2.985616 1.445605 0.000000 19 O 3.192429 1.441560 2.463630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842712 0.7495198 0.6771943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9279981016 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834079953753E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780733 -0.000070184 0.003446731 2 6 0.000190340 -0.000034583 0.000336911 3 6 0.001618725 0.000016472 -0.003075953 4 6 0.001620818 -0.000019498 -0.003077243 5 6 0.000194335 0.000035749 0.000334054 6 6 -0.000779463 0.000075577 0.003445734 7 1 0.000022773 -0.000002112 0.000008714 8 1 0.000229844 0.000010127 -0.000502709 9 1 0.000230164 -0.000010662 -0.000502895 10 1 0.000023430 0.000002188 0.000008275 11 6 -0.000164790 0.001771606 0.003941152 12 1 0.000033881 -0.000070965 0.000730311 13 1 0.000132106 0.000609751 0.000426918 14 6 -0.000165372 -0.001766173 0.003943386 15 1 0.000132123 -0.000609413 0.000427539 16 1 0.000033826 0.000071837 0.000730496 17 16 -0.002232707 0.000000400 -0.003384754 18 8 -0.000380126 -0.000004749 -0.001804798 19 8 0.000040826 -0.000005367 -0.005431867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431867 RMS 0.001561838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618762 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.10331 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687045 -0.713115 -0.513363 2 6 0 1.818861 -1.415128 -0.114539 3 6 0 2.929137 -0.697532 0.357638 4 6 0 2.929012 0.698055 0.357290 5 6 0 1.818631 1.415206 -0.115312 6 6 0 0.686957 0.712787 -0.513813 7 1 0 1.827723 -2.503046 -0.115754 8 1 0 3.791632 -1.240450 0.743067 9 1 0 3.791394 1.241325 0.742476 10 1 0 1.827307 2.503125 -0.117117 11 6 0 -0.683124 1.291059 -0.676301 12 1 0 -0.790531 2.294683 -0.233053 13 1 0 -0.974214 1.424120 -1.734114 14 6 0 -0.682994 -1.291636 -0.675355 15 1 0 -0.974118 -1.425526 -1.733053 16 1 0 -0.790274 -2.294935 -0.231341 17 16 0 -1.628082 -0.000024 0.145057 18 8 0 -1.351078 0.000548 1.563911 19 8 0 -3.010208 -0.000227 -0.264302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390284 0.000000 3 C 2.405382 1.403784 0.000000 4 C 2.788522 2.433228 1.395587 0.000000 5 C 2.443089 2.830334 2.433221 1.403781 0.000000 6 C 1.425902 2.443081 2.788512 2.405379 1.390282 7 H 2.159419 1.087955 2.167278 3.418136 3.918262 8 H 3.390452 2.158200 1.089593 2.156558 3.417903 9 H 3.877364 3.417909 2.156561 1.089593 2.158200 10 H 3.435318 3.918263 3.418132 2.167278 1.087955 11 C 2.433233 3.728129 4.251112 3.803616 2.566886 12 H 3.362834 4.537143 4.810218 4.090565 2.755916 13 H 2.969475 4.299490 4.910497 4.487350 3.228093 14 C 1.495973 2.566913 3.803620 4.251096 3.728106 15 H 2.180513 3.228069 4.487356 4.910556 4.299569 16 H 2.182696 2.755955 4.090552 4.810152 4.537069 17 S 2.510344 3.735147 4.615187 4.615134 3.735037 18 O 2.996386 3.856144 4.501406 4.501291 3.855918 19 O 3.773582 5.034310 6.012393 6.012346 5.034217 6 7 8 9 10 6 C 0.000000 7 H 3.435313 0.000000 8 H 3.877356 2.487702 0.000000 9 H 3.390449 4.314264 2.481776 0.000000 10 H 2.159416 5.006171 4.314261 2.487705 0.000000 11 C 1.495969 4.584081 5.333535 4.694328 2.843248 12 H 2.182703 5.466920 5.869088 4.801589 2.628681 13 H 2.180509 5.088474 5.995803 5.373819 3.409904 14 C 2.433223 2.843302 4.694339 5.333506 4.584043 15 H 2.969528 3.409842 5.373807 5.995869 5.088569 16 H 3.362795 2.628798 4.801591 5.868998 5.466824 17 S 2.510301 4.275012 5.591920 5.591831 4.274834 18 O 2.996299 4.381100 5.353628 5.353438 4.380740 19 O 3.773549 5.449013 6.986986 6.986905 5.448852 11 12 13 14 15 11 C 0.000000 12 H 1.102391 0.000000 13 H 1.105172 1.744937 0.000000 14 C 2.582695 3.615091 2.929353 0.000000 15 H 2.929374 4.015427 2.849646 1.105172 0.000000 16 H 3.615083 4.589618 4.015411 1.102391 1.744938 17 S 1.798463 2.471869 2.446837 1.798479 2.446839 18 O 2.670230 2.967548 3.611862 2.670279 3.611891 19 O 2.693043 3.192891 2.886933 2.693071 2.886931 16 17 18 19 16 H 0.000000 17 S 2.471885 0.000000 18 O 2.967604 1.445641 0.000000 19 O 3.192942 1.441474 2.468820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919249 0.7492949 0.6756317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9460615786 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842230131724E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492772 -0.000052689 0.002996414 2 6 0.000346682 0.000008605 0.000344178 3 6 0.001709368 0.000009494 -0.002942537 4 6 0.001711188 -0.000012204 -0.002944035 5 6 0.000349970 -0.000007628 0.000341480 6 6 -0.000491859 0.000057235 0.002995732 7 1 0.000028015 0.000000956 0.000029830 8 1 0.000224960 0.000009347 -0.000480372 9 1 0.000225239 -0.000009824 -0.000480612 10 1 0.000028560 -0.000000880 0.000029417 11 6 -0.000031477 0.001347152 0.003400793 12 1 0.000032373 -0.000068146 0.000597178 13 1 0.000121844 0.000477029 0.000368605 14 6 -0.000031727 -0.001342662 0.003401905 15 1 0.000121889 -0.000476683 0.000369024 16 1 0.000032346 0.000068818 0.000597210 17 16 -0.002375718 -0.000000012 -0.002471624 18 8 -0.001480303 -0.000003616 -0.001140502 19 8 -0.000028577 -0.000004291 -0.005012085 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012085 RMS 0.001397180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006472196 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34723 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685638 -0.713216 -0.503277 2 6 0 1.820299 -1.415138 -0.113372 3 6 0 2.935402 -0.697448 0.347314 4 6 0 2.935282 0.697962 0.346961 5 6 0 1.820080 1.415220 -0.114154 6 6 0 0.685553 0.712903 -0.503729 7 1 0 1.829044 -2.503068 -0.114258 8 1 0 3.801984 -1.240408 0.723403 9 1 0 3.801758 1.241265 0.722802 10 1 0 1.828649 2.503151 -0.115638 11 6 0 -0.682997 1.295120 -0.664792 12 1 0 -0.789266 2.293714 -0.209041 13 1 0 -0.969775 1.442376 -1.721704 14 6 0 -0.682867 -1.295683 -0.663843 15 1 0 -0.969678 -1.443770 -1.720630 16 1 0 -0.789010 -2.293942 -0.207329 17 16 0 -1.631293 -0.000025 0.142256 18 8 0 -1.356363 0.000540 1.561561 19 8 0 -3.010348 -0.000238 -0.277306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390027 0.000000 3 C 2.405242 1.403840 0.000000 4 C 2.788409 2.433164 1.395409 0.000000 5 C 2.443075 2.830358 2.433158 1.403838 0.000000 6 C 1.426119 2.443069 2.788401 2.405239 1.390025 7 H 2.159232 1.087966 2.167336 3.418052 3.918299 8 H 3.390323 2.158194 1.089594 2.156423 3.417865 9 H 3.877301 3.417871 2.156425 1.089594 2.158194 10 H 3.435368 3.918299 3.418049 2.167336 1.087966 11 C 2.435706 3.730423 4.252939 3.804233 2.565740 12 H 3.362075 4.535920 4.809338 4.089966 2.754895 13 H 2.978513 4.305420 4.910203 4.481406 3.219977 14 C 1.495947 2.565761 3.804234 4.252922 3.730402 15 H 2.180763 3.219949 4.481410 4.910261 4.305501 16 H 2.181941 2.754926 4.089947 4.809270 4.535848 17 S 2.508690 3.739168 4.624192 4.624143 3.739070 18 O 2.990447 3.860146 4.514513 4.514407 3.859940 19 O 3.770904 5.036265 6.018986 6.018946 5.036186 6 7 8 9 10 6 C 0.000000 7 H 3.435365 0.000000 8 H 3.877295 2.487666 0.000000 9 H 3.390321 4.314197 2.481673 0.000000 10 H 2.159229 5.006220 4.314195 2.487669 0.000000 11 C 1.495944 4.586902 5.335827 4.694821 2.840647 12 H 2.181948 5.465680 5.868480 4.801404 2.627940 13 H 2.180758 5.097431 5.995463 5.365033 3.396449 14 C 2.435699 2.840690 4.694827 5.335799 4.586871 15 H 2.978569 3.396379 5.365018 5.995529 5.097530 16 H 3.362039 2.628041 4.801398 5.868388 5.465587 17 S 2.508653 4.278430 5.603284 5.603202 4.278270 18 O 2.990369 4.384431 5.371313 5.371138 4.384103 19 O 3.770878 5.450730 6.996235 6.996165 5.450594 11 12 13 14 15 11 C 0.000000 12 H 1.102811 0.000000 13 H 1.104984 1.745139 0.000000 14 C 2.590803 3.619660 2.949298 0.000000 15 H 2.949322 4.035621 2.886146 1.104984 0.000000 16 H 3.619651 4.587656 4.035602 1.102811 1.745140 17 S 1.796661 2.468533 2.447953 1.796674 2.447954 18 O 2.661956 2.952165 3.606685 2.661994 3.606707 19 O 2.691590 3.193756 2.886409 2.691608 2.886400 16 17 18 19 16 H 0.000000 17 S 2.468543 0.000000 18 O 2.952204 1.445689 0.000000 19 O 3.193793 1.441466 2.473277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992248 0.7485323 0.6738037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9299609938 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849546762697E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271855 -0.000039066 0.002646826 2 6 0.000470699 0.000033569 0.000314655 3 6 0.001743526 0.000003970 -0.002813750 4 6 0.001745095 -0.000006369 -0.002815345 5 6 0.000473385 -0.000032765 0.000312122 6 6 -0.000271181 0.000042869 0.002646340 7 1 0.000034608 0.000002945 0.000038395 8 1 0.000216614 0.000008840 -0.000457382 9 1 0.000216854 -0.000009264 -0.000457654 10 1 0.000035055 -0.000002873 0.000038009 11 6 0.000068011 0.001006709 0.002975481 12 1 0.000029788 -0.000061339 0.000493170 13 1 0.000111982 0.000371720 0.000317101 14 6 0.000067917 -0.001002937 0.002975795 15 1 0.000112038 -0.000371371 0.000317358 16 1 0.000029767 0.000061848 0.000493096 17 16 -0.002392266 -0.000000274 -0.001765705 18 8 -0.002388388 -0.000002771 -0.000620799 19 8 -0.000031647 -0.000003441 -0.004637712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637712 RMS 0.001287089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005934945 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.59118 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684845 -0.713283 -0.493526 2 6 0 1.822270 -1.415084 -0.112269 3 6 0 2.942250 -0.697373 0.336599 4 6 0 2.942136 0.697879 0.336239 5 6 0 1.822061 1.415169 -0.113060 6 6 0 0.684762 0.712984 -0.493980 7 1 0 1.830770 -2.503031 -0.112456 8 1 0 3.812866 -1.240403 0.703141 9 1 0 3.812651 1.241243 0.702527 10 1 0 1.830394 2.503117 -0.113853 11 6 0 -0.682532 1.298410 -0.653773 12 1 0 -0.787975 2.292545 -0.187365 13 1 0 -0.965242 1.457919 -1.709878 14 6 0 -0.682403 -1.298959 -0.652824 15 1 0 -0.965142 -1.459298 -1.708795 16 1 0 -0.787719 -2.292751 -0.185657 17 16 0 -1.634744 -0.000025 0.140111 18 8 0 -1.364431 0.000533 1.560345 19 8 0 -3.010460 -0.000247 -0.290425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389826 0.000000 3 C 2.405252 1.403904 0.000000 4 C 2.788414 2.433079 1.395252 0.000000 5 C 2.443015 2.830253 2.433074 1.403902 0.000000 6 C 1.426267 2.443010 2.788408 2.405250 1.389825 7 H 2.159063 1.087980 2.167357 3.417936 3.918209 8 H 3.390337 2.158212 1.089590 2.156322 3.417828 9 H 3.877355 3.417833 2.156324 1.089590 2.158212 10 H 3.435355 3.918210 3.417933 2.167357 1.087980 11 C 2.437685 3.732333 4.254766 3.805126 2.564954 12 H 3.361240 4.534924 4.809234 4.090336 2.754560 13 H 2.986037 4.310073 4.909363 4.475696 3.212587 14 C 1.495914 2.564970 3.805124 4.254749 3.732315 15 H 2.180797 3.212556 4.475698 4.909419 4.310154 16 H 2.181272 2.754583 4.090312 4.809165 4.534853 17 S 2.508132 3.743933 4.633981 4.633936 3.743844 18 O 2.987884 3.867385 4.531239 4.531141 3.867196 19 O 3.768946 5.038728 6.026102 6.026067 5.038662 6 7 8 9 10 6 C 0.000000 7 H 3.435352 0.000000 8 H 3.877351 2.487596 0.000000 9 H 3.390335 4.314120 2.481646 0.000000 10 H 2.159061 5.006148 4.314118 2.487598 0.000000 11 C 1.495912 4.589190 5.338108 4.695688 2.838597 12 H 2.181280 5.464521 5.868770 4.802385 2.627851 13 H 2.180791 5.104759 5.994491 5.356763 3.384570 14 C 2.437680 2.838631 4.695691 5.338081 4.589163 15 H 2.986096 3.384495 5.356745 5.994556 5.104860 16 H 3.361206 2.627939 4.802373 5.868679 5.464433 17 S 2.508099 4.282361 5.615336 5.615262 4.282219 18 O 2.987813 4.390376 5.392506 5.392345 4.390076 19 O 3.768925 5.452808 7.005922 7.005861 5.452694 11 12 13 14 15 11 C 0.000000 12 H 1.103158 0.000000 13 H 1.104865 1.745299 0.000000 14 C 2.597369 3.623079 2.966098 0.000000 15 H 2.966124 4.052463 2.917217 1.104864 0.000000 16 H 3.623070 4.585296 4.052443 1.103159 1.745300 17 S 1.795242 2.465793 2.448733 1.795252 2.448734 18 O 2.655520 2.939407 3.602456 2.655552 3.602473 19 O 2.690312 3.194832 2.885136 2.690323 2.885122 16 17 18 19 16 H 0.000000 17 S 2.465800 0.000000 18 O 2.939433 1.445729 0.000000 19 O 3.194860 1.441512 2.476845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060671 0.7473197 0.6717840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8847012357 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856285687224E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108969 -0.000028340 0.002377824 2 6 0.000562450 0.000046107 0.000263891 3 6 0.001735315 -0.000000149 -0.002691385 4 6 0.001736662 -0.000001968 -0.002692987 5 6 0.000564652 -0.000045453 0.000261524 6 6 -0.000108459 0.000031519 0.002377449 7 1 0.000041073 0.000004065 0.000038511 8 1 0.000206625 0.000008404 -0.000434702 9 1 0.000206823 -0.000008782 -0.000434979 10 1 0.000041434 -0.000004000 0.000038152 11 6 0.000141571 0.000750599 0.002653236 12 1 0.000027780 -0.000053355 0.000415343 13 1 0.000103127 0.000292543 0.000275012 14 6 0.000141538 -0.000747370 0.002653023 15 1 0.000103184 -0.000292195 0.000275152 16 1 0.000027756 0.000053743 0.000415199 17 16 -0.002343464 -0.000000408 -0.001228856 18 8 -0.003081692 -0.000002168 -0.000234761 19 8 0.000002597 -0.000002792 -0.004326646 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326646 RMS 0.001216207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005224828 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.83521 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684568 -0.713320 -0.484147 2 6 0 1.824679 -1.414992 -0.111328 3 6 0 2.949430 -0.697310 0.325705 4 6 0 2.949321 0.697808 0.325339 5 6 0 1.824478 1.415079 -0.112129 6 6 0 0.684487 0.713032 -0.484602 7 1 0 1.832893 -2.502956 -0.110668 8 1 0 3.823945 -1.240422 0.682704 9 1 0 3.823740 1.241246 0.682076 10 1 0 1.832534 2.503045 -0.112082 11 6 0 -0.681786 1.301034 -0.643237 12 1 0 -0.786658 2.291261 -0.167796 13 1 0 -0.960701 1.471067 -1.698652 14 6 0 -0.681657 -1.301570 -0.642290 15 1 0 -0.960598 -1.472430 -1.697564 16 1 0 -0.786403 -2.291449 -0.166095 17 16 0 -1.638304 -0.000026 0.138547 18 8 0 -1.374830 0.000526 1.560089 19 8 0 -3.010451 -0.000255 -0.303503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389673 0.000000 3 C 2.405352 1.403970 0.000000 4 C 2.788486 2.432986 1.395118 0.000000 5 C 2.442924 2.830072 2.432983 1.403969 0.000000 6 C 1.426353 2.442921 2.788482 2.405350 1.389671 7 H 2.158920 1.087995 2.167356 3.417807 3.918045 8 H 3.390437 2.158246 1.089585 2.156250 3.417794 9 H 3.877474 3.417797 2.156251 1.089585 2.158246 10 H 3.435296 3.918045 3.417805 2.167356 1.087995 11 C 2.439233 3.733911 4.256520 3.806174 2.564458 12 H 3.360371 4.534157 4.809725 4.091432 2.754783 13 H 2.992237 4.313615 4.908055 4.470206 3.205840 14 C 1.495867 2.564469 3.806171 4.256503 3.733895 15 H 2.180642 3.205809 4.470207 4.908109 4.313695 16 H 2.180689 2.754800 4.091405 4.809657 4.534090 17 S 2.508440 3.749242 4.644194 4.644154 3.749163 18 O 2.988243 3.877394 4.550814 4.550724 3.877221 19 O 3.767527 5.041517 6.033405 6.033376 5.041462 6 7 8 9 10 6 C 0.000000 7 H 3.435294 0.000000 8 H 3.877472 2.487512 0.000000 9 H 3.390436 4.314042 2.481668 0.000000 10 H 2.158918 5.006001 4.314041 2.487514 0.000000 11 C 1.495865 4.591033 5.340293 4.696786 2.837034 12 H 2.180697 5.463500 5.869736 4.804226 2.628331 13 H 2.180637 5.110648 5.992985 5.348977 3.374069 14 C 2.439229 2.837061 4.696786 5.340268 4.591010 15 H 2.992295 3.373991 5.348958 5.993047 5.110748 16 H 3.360338 2.628407 4.804209 5.869646 5.463417 17 S 2.508410 4.286721 5.627686 5.627619 4.286594 18 O 2.988178 4.398675 5.416366 5.416218 4.398401 19 O 3.767511 5.455152 7.015667 7.015615 5.455058 11 12 13 14 15 11 C 0.000000 12 H 1.103446 0.000000 13 H 1.104810 1.745431 0.000000 14 C 2.602604 3.625549 2.980149 0.000000 15 H 2.980175 4.066425 2.943498 1.104809 0.000000 16 H 3.625540 4.582710 4.066404 1.103446 1.745431 17 S 1.794120 2.463562 2.449196 1.794129 2.449196 18 O 2.650712 2.928992 3.599081 2.650739 3.599095 19 O 2.689136 3.196046 2.883176 2.689142 2.883159 16 17 18 19 16 H 0.000000 17 S 2.463567 0.000000 18 O 2.929012 1.445752 0.000000 19 O 3.196067 1.441595 2.479563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124057 0.7457673 0.6696455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8166663918 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862629116082E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007214 -0.000019886 0.002169162 2 6 0.000625503 0.000051386 0.000204771 3 6 0.001698955 -0.000003167 -0.002576902 4 6 0.001700107 0.000001283 -0.002578450 5 6 0.000627315 -0.000050856 0.000202558 6 6 0.000007623 0.000022572 0.002168858 7 1 0.000046496 0.000004567 0.000033971 8 1 0.000196151 0.000007923 -0.000412984 9 1 0.000196319 -0.000008260 -0.000413256 10 1 0.000046791 -0.000004512 0.000033636 11 6 0.000193880 0.000566289 0.002416473 12 1 0.000026680 -0.000046408 0.000359008 13 1 0.000095396 0.000235398 0.000243115 14 6 0.000193860 -0.000563466 0.002415932 15 1 0.000095454 -0.000235058 0.000243177 16 1 0.000026649 0.000046712 0.000358825 17 16 -0.002264949 -0.000000452 -0.000827970 18 8 -0.003575084 -0.000001755 0.000037851 19 8 0.000055642 -0.000002308 -0.004077774 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077774 RMS 0.001169071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583972 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07933 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684696 -0.713331 -0.475132 2 6 0 1.827421 -1.414881 -0.110600 3 6 0 2.956748 -0.697258 0.314778 4 6 0 2.956644 0.697748 0.314405 5 6 0 1.827228 1.414970 -0.111411 6 6 0 0.684616 0.713054 -0.475588 7 1 0 1.835359 -2.502860 -0.109091 8 1 0 3.834981 -1.240456 0.662372 9 1 0 3.834785 1.241265 0.661731 10 1 0 1.835014 2.502951 -0.110522 11 6 0 -0.680822 1.303133 -0.633103 12 1 0 -0.785302 2.289912 -0.149911 13 1 0 -0.956219 1.482313 -1.687926 14 6 0 -0.680693 -1.303658 -0.632159 15 1 0 -0.956114 -1.483660 -1.686835 16 1 0 -0.785048 -2.290085 -0.148220 17 16 0 -1.641888 -0.000026 0.137461 18 8 0 -1.387036 0.000521 1.560577 19 8 0 -3.010264 -0.000261 -0.316475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389559 0.000000 3 C 2.405501 1.404033 0.000000 4 C 2.788594 2.432894 1.395006 0.000000 5 C 2.442813 2.829850 2.432891 1.404032 0.000000 6 C 1.426386 2.442811 2.788591 2.405500 1.389558 7 H 2.158802 1.088010 2.167343 3.417677 3.917839 8 H 3.390586 2.158288 1.089578 2.156199 3.417763 9 H 3.877624 3.417765 2.156200 1.089578 2.158288 10 H 3.435207 3.917839 3.417676 2.167343 1.088010 11 C 2.440435 3.735223 4.258164 3.807285 2.564173 12 H 3.359484 4.533581 4.810619 4.093010 2.755416 13 H 2.997387 4.316288 4.906390 4.464904 3.199611 14 C 1.495804 2.564182 3.807280 4.258148 3.735209 15 H 2.180341 3.199580 4.464904 4.906441 4.316364 16 H 2.180177 2.755430 4.092982 4.810554 4.533517 17 S 2.509396 3.754923 4.654570 4.654534 3.754852 18 O 2.990948 3.889592 4.572458 4.572376 3.889434 19 O 3.766479 5.044474 6.040655 6.040630 5.044428 6 7 8 9 10 6 C 0.000000 7 H 3.435206 0.000000 8 H 3.877623 2.487429 0.000000 9 H 3.390585 4.313971 2.481722 0.000000 10 H 2.158801 5.005812 4.313970 2.487431 0.000000 11 C 1.495803 4.592532 5.342339 4.697993 2.835857 12 H 2.180185 5.462618 5.871143 4.806624 2.629257 13 H 2.180336 5.115392 5.991075 5.341603 3.364653 14 C 2.440433 2.835878 4.697991 5.342315 4.592512 15 H 2.997443 3.364576 5.341583 5.991134 5.115489 16 H 3.359454 2.629323 4.806605 5.871058 5.462540 17 S 2.509369 4.291412 5.640062 5.640001 4.291298 18 O 2.990888 4.408916 5.442083 5.441947 4.408666 19 O 3.766467 5.457662 7.025212 7.025167 5.457582 11 12 13 14 15 11 C 0.000000 12 H 1.103686 0.000000 13 H 1.104808 1.745542 0.000000 14 C 2.606792 3.627293 2.992022 0.000000 15 H 2.992048 4.078131 2.965973 1.104807 0.000000 16 H 3.627285 4.579998 4.078110 1.103687 1.745543 17 S 1.793221 2.461735 2.449390 1.793228 2.449390 18 O 2.647219 2.920473 3.596398 2.647243 3.596411 19 O 2.688008 3.197357 2.880626 2.688010 2.880606 16 17 18 19 16 H 0.000000 17 S 2.461739 0.000000 18 O 2.920489 1.445755 0.000000 19 O 3.197372 1.441704 2.481570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182573 0.7439794 0.6674463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7321336153 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868690584811E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088050 -0.000013341 0.002004104 2 6 0.000664989 0.000052990 0.000145850 3 6 0.001645535 -0.000005336 -0.002470937 4 6 0.001646526 0.000003639 -0.002472404 5 6 0.000666500 -0.000052563 0.000143786 6 6 0.000088384 0.000015644 0.002003841 7 1 0.000050538 0.000004707 0.000027462 8 1 0.000185728 0.000007403 -0.000392684 9 1 0.000185869 -0.000007708 -0.000392943 10 1 0.000050782 -0.000004660 0.000027150 11 6 0.000229420 0.000437597 0.002245219 12 1 0.000026344 -0.000041309 0.000319108 13 1 0.000088664 0.000195316 0.000220261 14 6 0.000229395 -0.000435081 0.002244500 15 1 0.000088718 -0.000194990 0.000220276 16 1 0.000026309 0.000041557 0.000318906 17 16 -0.002175130 -0.000000441 -0.000532806 18 8 -0.003903351 -0.000001478 0.000221411 19 8 0.000116730 -0.000001946 -0.003880099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903351 RMS 0.001134271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004117255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32351 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685129 -0.713322 -0.466447 2 6 0 1.830404 -1.414758 -0.110098 3 6 0 2.964074 -0.697216 0.303897 4 6 0 2.963974 0.697698 0.303518 5 6 0 1.830217 1.414849 -0.110917 6 6 0 0.685050 0.713054 -0.466904 7 1 0 1.838100 -2.502752 -0.107817 8 1 0 3.845833 -1.240499 0.642289 9 1 0 3.845646 1.241294 0.641635 10 1 0 1.837767 2.502845 -0.109264 11 6 0 -0.679695 1.304847 -0.623259 12 1 0 -0.783890 2.288520 -0.133253 13 1 0 -0.951838 1.492160 -1.677554 14 6 0 -0.679566 -1.305361 -0.622318 15 1 0 -0.951729 -1.493490 -1.676462 16 1 0 -0.783638 -2.288680 -0.131573 17 16 0 -1.645449 -0.000027 0.136753 18 8 0 -1.400579 0.000517 1.561605 19 8 0 -3.009865 -0.000268 -0.329337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389479 0.000000 3 C 2.405677 1.404090 0.000000 4 C 2.788720 2.432803 1.394913 0.000000 5 C 2.442690 2.829607 2.432801 1.404089 0.000000 6 C 1.426375 2.442689 2.788718 2.405677 1.389478 7 H 2.158708 1.088024 2.167323 3.417553 3.917610 8 H 3.390762 2.158335 1.089571 2.156165 3.417733 9 H 3.877787 3.417735 2.156166 1.089571 2.158335 10 H 3.435096 3.917610 3.417552 2.167323 1.088024 11 C 2.441380 3.736332 4.259686 3.808395 2.564031 12 H 3.358584 4.533138 4.811752 4.094871 2.756330 13 H 3.001764 4.318328 4.904476 4.459753 3.193768 14 C 1.495727 2.564037 3.808389 4.259671 3.736319 15 H 2.179932 3.193737 4.459753 4.904524 4.318401 16 H 2.179718 2.756341 4.094844 4.811689 4.533077 17 S 2.510823 3.760844 4.664945 4.664913 3.760781 18 O 2.995453 3.903440 4.595526 4.595451 3.903295 19 O 3.765664 5.047480 6.047700 6.047678 5.047441 6 7 8 9 10 6 C 0.000000 7 H 3.435095 0.000000 8 H 3.877787 2.487355 0.000000 9 H 3.390761 4.313907 2.481793 0.000000 10 H 2.158707 5.005597 4.313906 2.487356 0.000000 11 C 1.495726 4.593777 5.344231 4.699224 2.834961 12 H 2.179725 5.461847 5.872800 4.809339 2.630513 13 H 2.179927 5.119292 5.988885 5.334550 3.356026 14 C 2.441379 2.834978 4.699221 5.344209 4.593759 15 H 3.001818 3.355950 5.334531 5.988942 5.119384 16 H 3.358556 2.630571 4.809319 5.872720 5.461774 17 S 2.510799 4.296343 5.652302 5.652248 4.296241 18 O 2.995398 4.420675 5.469013 5.468889 4.420446 19 O 3.765654 5.460244 7.034404 7.034365 5.460178 11 12 13 14 15 11 C 0.000000 12 H 1.103891 0.000000 13 H 1.104847 1.745641 0.000000 14 C 2.610208 3.628506 3.002296 0.000000 15 H 3.002321 4.088186 2.985651 1.104846 0.000000 16 H 3.628497 4.577200 4.088166 1.103892 1.745641 17 S 1.792483 2.460211 2.449373 1.792489 2.449373 18 O 2.644727 2.913385 3.594234 2.644749 3.594246 19 O 2.686895 3.198744 2.877587 2.686895 2.877565 16 17 18 19 16 H 0.000000 17 S 2.460213 0.000000 18 O 2.913398 1.445740 0.000000 19 O 3.198754 1.441829 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236733 0.7420398 0.6652263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6363238993 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874534459774E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143172 -0.000008354 0.001870220 2 6 0.000686206 0.000052962 0.000091796 3 6 0.001582584 -0.000006925 -0.002373367 4 6 0.001583436 0.000005374 -0.002374741 5 6 0.000687480 -0.000052617 0.000089878 6 6 0.000143454 0.000010362 0.001869981 7 1 0.000053218 0.000004672 0.000020577 8 1 0.000175560 0.000006892 -0.000374012 9 1 0.000175679 -0.000007170 -0.000374254 10 1 0.000053421 -0.000004634 0.000020287 11 6 0.000252368 0.000349472 0.002121305 12 1 0.000026517 -0.000037948 0.000291167 13 1 0.000082735 0.000167730 0.000204422 14 6 0.000252338 -0.000347191 0.002120508 15 1 0.000082786 -0.000167419 0.000204412 16 1 0.000026479 0.000038160 0.000290962 17 16 -0.002082543 -0.000000404 -0.000317531 18 8 -0.004105030 -0.000001291 0.000338726 19 8 0.000180140 -0.000001673 -0.003720338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105030 RMS 0.001105050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003815012 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.56774 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685786 -0.713295 -0.458046 2 6 0 1.833553 -1.414629 -0.109812 3 6 0 2.971332 -0.697182 0.293098 4 6 0 2.971235 0.697657 0.292712 5 6 0 1.833372 1.414721 -0.110640 6 6 0 0.685708 0.713036 -0.458504 7 1 0 1.841050 -2.502636 -0.106873 8 1 0 3.856428 -1.240547 0.622506 9 1 0 3.856248 1.241328 0.621840 10 1 0 1.840727 2.502731 -0.108335 11 6 0 -0.678449 1.306289 -0.613599 12 1 0 -0.782410 2.287089 -0.117418 13 1 0 -0.947577 1.501040 -1.667392 14 6 0 -0.678320 -1.306793 -0.612662 15 1 0 -0.947465 -1.502353 -1.666300 16 1 0 -0.782161 -2.287236 -0.115749 17 16 0 -1.648963 -0.000028 0.136335 18 8 0 -1.415091 0.000512 1.563005 19 8 0 -3.009239 -0.000273 -0.342113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389427 0.000000 3 C 2.405867 1.404139 0.000000 4 C 2.788853 2.432714 1.394839 0.000000 5 C 2.442560 2.829351 2.432713 1.404139 0.000000 6 C 1.426331 2.442558 2.788852 2.405867 1.389426 7 H 2.158634 1.088037 2.167298 3.417435 3.917367 8 H 3.390952 2.158383 1.089564 2.156145 3.417705 9 H 3.877954 3.417706 2.156146 1.089564 2.158383 10 H 3.434968 3.917367 3.417434 2.167298 1.088037 11 C 2.442141 3.737292 4.261091 3.809465 2.563976 12 H 3.357667 4.532774 4.813001 4.096871 2.757424 13 H 3.005606 4.319938 4.902402 4.454719 3.188198 14 C 1.495637 2.563980 3.809460 4.261077 3.737280 15 H 2.179450 3.188168 4.454718 4.902447 4.320007 16 H 2.179295 2.757433 4.096845 4.812942 4.532718 17 S 2.512586 3.766909 4.675224 4.675195 3.766851 18 O 3.001308 3.918499 4.619540 4.619471 3.918366 19 O 3.764977 5.050446 6.054453 6.054435 5.050413 6 7 8 9 10 6 C 0.000000 7 H 3.434968 0.000000 8 H 3.877954 2.487290 0.000000 9 H 3.390952 4.313851 2.481875 0.000000 10 H 2.158633 5.005367 4.313850 2.487291 0.000000 11 C 1.495637 4.594840 5.345974 4.700426 2.834257 12 H 2.179302 5.461146 5.874565 4.812200 2.632002 13 H 2.179445 5.122604 5.986517 5.327735 3.347937 14 C 2.442140 2.834270 4.700422 5.345953 4.594825 15 H 3.005658 3.347864 5.327717 5.986571 5.122692 16 H 3.357641 2.632054 4.812181 5.874490 5.461079 17 S 2.512565 4.301440 5.664324 5.664276 4.301348 18 O 3.001257 4.433587 5.496697 5.496583 4.433377 19 O 3.764969 5.462825 7.043163 7.043130 5.462770 11 12 13 14 15 11 C 0.000000 12 H 1.104071 0.000000 13 H 1.104915 1.745730 0.000000 14 C 2.613082 3.629337 3.011458 0.000000 15 H 3.011481 4.097091 3.003393 1.104915 0.000000 16 H 3.629329 4.574326 4.097071 1.104072 1.745730 17 S 1.791859 2.458904 2.449199 1.791864 2.449199 18 O 2.642971 2.907325 3.592438 2.642991 3.592449 19 O 2.685775 3.200200 2.874153 2.685773 2.874131 16 17 18 19 16 H 0.000000 17 S 2.458905 0.000000 18 O 2.907337 1.445712 0.000000 19 O 3.200206 1.441966 2.484106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287141 0.7400099 0.6630110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5331870664 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880195555549E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179998 -0.000004609 0.001758780 2 6 0.000693733 0.000052293 0.000044569 3 6 0.001514927 -0.000008096 -0.002283554 4 6 0.001515664 0.000006658 -0.002284826 5 6 0.000694817 -0.000052012 0.000042787 6 6 0.000180238 0.000006393 0.001758559 7 1 0.000054717 0.000004567 0.000014137 8 1 0.000165725 0.000006428 -0.000356964 9 1 0.000165826 -0.000006684 -0.000357189 10 1 0.000054888 -0.000004536 0.000013867 11 6 0.000266221 0.000289817 0.002030187 12 1 0.000026957 -0.000035914 0.000271630 13 1 0.000077451 0.000148966 0.000193594 14 6 0.000266184 -0.000287718 0.002029377 15 1 0.000077499 -0.000148672 0.000193571 16 1 0.000026918 0.000036102 0.000271428 17 16 -0.001990783 -0.000000361 -0.000161410 18 8 -0.004213848 -0.000001158 0.000408345 19 8 0.000242866 -0.000001463 -0.003586890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213848 RMS 0.001077982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003631024 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.81200 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686606 -0.713255 -0.449884 2 6 0 1.836813 -1.414496 -0.109723 3 6 0 2.978476 -0.697155 0.282387 4 6 0 2.978382 0.697624 0.281995 5 6 0 1.836637 1.414590 -0.110560 6 6 0 0.686529 0.713004 -0.450343 7 1 0 1.844150 -2.502515 -0.106244 8 1 0 3.866732 -1.240597 0.603023 9 1 0 3.866559 1.241366 0.602345 10 1 0 1.843836 2.502611 -0.107721 11 6 0 -0.677118 1.307545 -0.604035 12 1 0 -0.780856 2.285614 -0.102087 13 1 0 -0.943445 1.509286 -1.657318 14 6 0 -0.676989 -1.308040 -0.603102 15 1 0 -0.943331 -1.510584 -1.656227 16 1 0 -0.780609 -2.285750 -0.100430 17 16 0 -1.652416 -0.000028 0.136138 18 8 0 -1.430301 0.000508 1.564647 19 8 0 -3.008378 -0.000278 -0.354828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389397 0.000000 3 C 2.406064 1.404181 0.000000 4 C 2.788990 2.432627 1.394779 0.000000 5 C 2.442424 2.829086 2.432626 1.404180 0.000000 6 C 1.426258 2.442423 2.788989 2.406064 1.389396 7 H 2.158575 1.088049 2.167269 3.417324 3.917114 8 H 3.391151 2.158430 1.089558 2.156136 3.417675 9 H 3.878121 3.417677 2.156137 1.089558 2.158430 10 H 3.434829 3.917114 3.417323 2.167269 1.088049 11 C 2.442772 3.738141 4.262385 3.810477 2.563969 12 H 3.356728 4.532446 4.814282 4.098915 2.758627 13 H 3.009095 4.321271 4.900234 4.449771 3.182811 14 C 1.495539 2.563972 3.810471 4.262372 3.738131 15 H 2.178920 3.182782 4.449770 4.900277 4.321336 16 H 2.178894 2.758634 4.098890 4.814227 4.532394 17 S 2.514585 3.773047 4.685353 4.685327 3.772996 18 O 3.008170 3.934436 4.644162 4.644098 3.934313 19 O 3.764343 5.053312 6.060866 6.060851 5.053285 6 7 8 9 10 6 C 0.000000 7 H 3.434829 0.000000 8 H 3.878121 2.487235 0.000000 9 H 3.391151 4.313801 2.481963 0.000000 10 H 2.158575 5.005126 4.313800 2.487235 0.000000 11 C 1.495538 4.595775 5.347578 4.701566 2.833676 12 H 2.178900 5.460481 5.876344 4.815095 2.633654 13 H 2.178915 5.125530 5.984046 5.321089 3.340192 14 C 2.442772 2.833686 4.701562 5.347559 4.595761 15 H 3.009143 3.340123 5.321072 5.984096 5.125612 16 H 3.356703 2.633700 4.815077 5.876274 5.460418 17 S 2.514566 4.306642 5.676090 5.676045 4.306560 18 O 3.008123 4.447362 5.524819 5.524715 4.447168 19 O 3.764338 5.465346 7.051455 7.051426 5.465300 11 12 13 14 15 11 C 0.000000 12 H 1.104233 0.000000 13 H 1.105005 1.745814 0.000000 14 C 2.615586 3.629897 3.019883 0.000000 15 H 3.019905 4.105224 3.019869 1.105005 0.000000 16 H 3.629890 4.571365 4.105206 1.104234 1.745814 17 S 1.791316 2.457749 2.448909 1.791321 2.448909 18 O 2.641744 2.901980 3.590891 2.641763 3.590901 19 O 2.684638 3.201724 2.870403 2.684634 2.870380 16 17 18 19 16 H 0.000000 17 S 2.457750 0.000000 18 O 2.901992 1.445674 0.000000 19 O 3.201727 1.442110 2.484897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334359 0.7379328 0.6608165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4255705927 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885692578871E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203973 -0.000001829 0.001663776 2 6 0.000691283 0.000051407 0.000004587 3 6 0.001445533 -0.000009011 -0.002200595 4 6 0.001446176 0.000007664 -0.002201770 5 6 0.000692211 -0.000051179 0.000002937 6 6 0.000204185 0.000003435 0.001663568 7 1 0.000055261 0.000004450 0.000008475 8 1 0.000156275 0.000006023 -0.000341439 9 1 0.000156362 -0.000006261 -0.000341646 10 1 0.000055407 -0.000004425 0.000008224 11 6 0.000273596 0.000249705 0.001961071 12 1 0.000027508 -0.000034827 0.000257822 13 1 0.000072685 0.000136243 0.000186181 14 6 0.000273558 -0.000247751 0.001960286 15 1 0.000072730 -0.000135966 0.000186153 16 1 0.000027469 0.000034997 0.000257629 17 16 -0.001901361 -0.000000315 -0.000048620 18 8 -0.004256268 -0.000001061 0.000444251 19 8 0.000303417 -0.000001300 -0.003470888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256268 RMS 0.001051539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.05626 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687545 -0.713204 -0.441922 2 6 0 1.840140 -1.414361 -0.109809 3 6 0 2.985482 -0.697135 0.271759 4 6 0 2.985391 0.697597 0.271362 5 6 0 1.839968 1.414455 -0.110653 6 6 0 0.687469 0.712960 -0.442382 7 1 0 1.847353 -2.502390 -0.105902 8 1 0 3.876737 -1.240649 0.583816 9 1 0 3.876569 1.241406 0.583127 10 1 0 1.847048 2.502488 -0.107393 11 6 0 -0.675724 1.308680 -0.594502 12 1 0 -0.779225 2.284089 -0.087028 13 1 0 -0.939441 1.517143 -1.647243 14 6 0 -0.675595 -1.309166 -0.593572 15 1 0 -0.939324 -1.518425 -1.646152 16 1 0 -0.778980 -2.284214 -0.085382 17 16 0 -1.655805 -0.000029 0.136109 18 8 0 -1.446012 0.000505 1.566435 19 8 0 -3.007279 -0.000283 -0.367507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389387 0.000000 3 C 2.406266 1.404214 0.000000 4 C 2.789127 2.432541 1.394731 0.000000 5 C 2.442284 2.828816 2.432540 1.404213 0.000000 6 C 1.426164 2.442284 2.789127 2.406266 1.389386 7 H 2.158530 1.088061 2.167236 3.417218 3.916855 8 H 3.391354 2.158476 1.089552 2.156136 3.417644 9 H 3.878286 3.417645 2.156137 1.089552 2.158476 10 H 3.434681 3.916855 3.417217 2.167236 1.088061 11 C 2.443317 3.738910 4.263582 3.811418 2.563982 12 H 3.355761 4.532121 4.815542 4.100944 2.759891 13 H 3.012362 4.322440 4.898021 4.444886 3.177541 14 C 1.495432 2.563984 3.811413 4.263570 3.738901 15 H 2.178360 3.177514 4.444885 4.898061 4.322500 16 H 2.178506 2.759897 4.100920 4.815491 4.532073 17 S 2.516749 3.779212 4.695307 4.695283 3.779165 18 O 3.015782 3.951004 4.669157 4.669099 3.950892 19 O 3.763711 5.056036 6.066914 6.066901 5.056013 6 7 8 9 10 6 C 0.000000 7 H 3.434680 0.000000 8 H 3.878286 2.487187 0.000000 9 H 3.391354 4.313755 2.482055 0.000000 10 H 2.158530 5.004878 4.313755 2.487188 0.000000 11 C 1.495432 4.596619 5.349057 4.702628 2.833166 12 H 2.178512 5.459822 5.878078 4.817958 2.635417 13 H 2.178356 5.128216 5.981522 5.314559 3.332651 14 C 2.443316 2.833174 4.702623 5.349041 4.596607 15 H 3.012407 3.332585 5.314542 5.981570 5.128293 16 H 3.355738 2.635460 4.817941 5.878013 5.459764 17 S 2.516732 4.311902 5.687583 5.687544 4.311828 18 O 3.015739 4.461776 5.553167 5.553072 4.461599 19 O 3.763706 5.467763 7.059264 7.059240 5.467725 11 12 13 14 15 11 C 0.000000 12 H 1.104384 0.000000 13 H 1.105109 1.745894 0.000000 14 C 2.617846 3.630262 3.027847 0.000000 15 H 3.027867 4.112860 3.035568 1.105109 0.000000 16 H 3.630255 4.568303 4.112842 1.104385 1.745894 17 S 1.790830 2.456701 2.448537 1.790834 2.448536 18 O 2.640893 2.897120 3.589503 2.640911 3.589512 19 O 2.683479 3.203318 2.866402 2.683474 2.866379 16 17 18 19 16 H 0.000000 17 S 2.456702 0.000000 18 O 2.897132 1.445630 0.000000 19 O 3.203319 1.442259 2.485495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378857 0.7358382 0.6586523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3154831498 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891035927355E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218953 0.000000205 0.001581052 2 6 0.000681674 0.000050468 -0.000028558 3 6 0.001376261 -0.000009732 -0.002123559 4 6 0.001376824 0.000008456 -0.002124646 5 6 0.000682474 -0.000050282 -0.000030081 6 6 0.000219139 0.000001262 0.001580856 7 1 0.000055065 0.000004335 0.000003689 8 1 0.000147228 0.000005681 -0.000327258 9 1 0.000147302 -0.000005905 -0.000327448 10 1 0.000055190 -0.000004315 0.000003458 11 6 0.000276439 0.000222721 0.001906286 12 1 0.000028051 -0.000034380 0.000247818 13 1 0.000068367 0.000127581 0.000181016 14 6 0.000276400 -0.000220885 0.001905547 15 1 0.000068409 -0.000127320 0.000180989 16 1 0.000028013 0.000034540 0.000247637 17 16 -0.001814791 -0.000000276 0.000032677 18 8 -0.004251918 -0.000000986 0.000456636 19 8 0.000360917 -0.000001168 -0.003366110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251918 RMS 0.001025145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.30054 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688570 -0.713145 -0.434126 2 6 0 1.843504 -1.414223 -0.110048 3 6 0 2.992338 -0.697119 0.261206 4 6 0 2.992250 0.697575 0.260804 5 6 0 1.843336 1.414318 -0.110899 6 6 0 0.688495 0.712908 -0.434588 7 1 0 1.850623 -2.502263 -0.105811 8 1 0 3.886445 -1.240702 0.564854 9 1 0 3.886282 1.241447 0.564154 10 1 0 1.850325 2.502362 -0.107316 11 6 0 -0.674285 1.309737 -0.584954 12 1 0 -0.777519 2.282506 -0.072077 13 1 0 -0.935560 1.524784 -1.637099 14 6 0 -0.674156 -1.310213 -0.584028 15 1 0 -0.935440 -1.526051 -1.636009 16 1 0 -0.777275 -2.282621 -0.070441 17 16 0 -1.659127 -0.000030 0.136206 18 8 0 -1.462087 0.000501 1.568298 19 8 0 -3.005941 -0.000287 -0.380165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389392 0.000000 3 C 2.406469 1.404238 0.000000 4 C 2.789265 2.432455 1.394695 0.000000 5 C 2.442143 2.828541 2.432454 1.404238 0.000000 6 C 1.426053 2.442142 2.789265 2.406469 1.389392 7 H 2.158496 1.088072 2.167201 3.417116 3.916591 8 H 3.391561 2.158520 1.089546 2.156143 3.417611 9 H 3.878448 3.417612 2.156143 1.089546 2.158520 10 H 3.434525 3.916591 3.417116 2.167201 1.088072 11 C 2.443803 3.739619 4.264690 3.812286 2.563997 12 H 3.354761 4.531778 4.816748 4.102922 2.761184 13 H 3.015504 4.323522 4.895794 4.440045 3.172342 14 C 1.495320 2.563999 3.812281 4.264679 3.739611 15 H 2.177785 3.172317 4.440044 4.895831 4.323579 16 H 2.178124 2.761190 4.102900 4.816701 4.531733 17 S 2.519026 3.785367 4.705070 4.705048 3.785325 18 O 3.023958 3.968025 4.694365 4.694312 3.967922 19 O 3.763043 5.058587 6.072585 6.072574 5.058568 6 7 8 9 10 6 C 0.000000 7 H 3.434525 0.000000 8 H 3.878448 2.487147 0.000000 9 H 3.391561 4.313714 2.482149 0.000000 10 H 2.158495 5.004625 4.313713 2.487147 0.000000 11 C 1.495320 4.597399 5.350425 4.703603 2.832692 12 H 2.178130 5.459147 5.879731 4.820750 2.637260 13 H 2.177781 5.130766 5.978983 5.308103 3.325214 14 C 2.443802 2.832699 4.703599 5.350410 4.597389 15 H 3.015546 3.325153 5.308088 5.979027 5.130838 16 H 3.354740 2.637298 4.820734 5.879671 5.459093 17 S 2.519010 4.317185 5.698804 5.698769 4.317119 18 O 3.023918 4.476664 5.581602 5.581515 4.476501 19 O 3.763040 5.470043 7.066589 7.066568 5.470011 11 12 13 14 15 11 C 0.000000 12 H 1.104527 0.000000 13 H 1.105224 1.745971 0.000000 14 C 2.619951 3.630484 3.035540 0.000000 15 H 3.035559 4.120186 3.050835 1.105224 0.000000 16 H 3.630477 4.565128 4.120170 1.104528 1.745971 17 S 1.790384 2.455725 2.448105 1.790387 2.448104 18 O 2.640308 2.892579 3.588209 2.640325 3.588217 19 O 2.682298 3.204985 2.862203 2.682292 2.862180 16 17 18 19 16 H 0.000000 17 S 2.455726 0.000000 18 O 2.892591 1.445583 0.000000 19 O 3.204985 1.442411 2.485960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421013 0.7337462 0.6565243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2043277762 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896231818580E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227653 0.000001658 0.001507700 2 6 0.000667026 0.000049527 -0.000055611 3 6 0.001308228 -0.000010296 -0.002051556 4 6 0.001308720 0.000009081 -0.002052555 5 6 0.000667722 -0.000049377 -0.000057016 6 6 0.000227817 -0.000000304 0.001507512 7 1 0.000054315 0.000004228 -0.000000256 8 1 0.000138594 0.000005397 -0.000314239 9 1 0.000138659 -0.000005608 -0.000314413 10 1 0.000054422 -0.000004212 -0.000000469 11 6 0.000276121 0.000204422 0.001860558 12 1 0.000028521 -0.000034364 0.000240270 13 1 0.000064441 0.000121584 0.000177295 14 6 0.000276084 -0.000202687 0.001859877 15 1 0.000064481 -0.000121337 0.000177271 16 1 0.000028485 0.000034516 0.000240101 17 16 -0.001731273 -0.000000239 0.000091112 18 8 -0.004214940 -0.000000924 0.000452774 19 8 0.000414924 -0.000001062 -0.003268355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214940 RMS 0.000998654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479583 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54482 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689658 -0.713079 -0.426471 2 6 0 1.846881 -1.414083 -0.110417 3 6 0 2.999037 -0.697109 0.250716 4 6 0 2.998952 0.697558 0.250309 5 6 0 1.846717 1.414179 -0.111276 6 6 0 0.689583 0.712849 -0.426933 7 1 0 1.853929 -2.502134 -0.105937 8 1 0 3.895862 -1.240755 0.546104 9 1 0 3.895704 1.241488 0.545394 10 1 0 1.853638 2.502233 -0.107455 11 6 0 -0.672813 1.310746 -0.575359 12 1 0 -0.775740 2.280860 -0.057120 13 1 0 -0.931795 1.532327 -1.626843 14 6 0 -0.672685 -1.311214 -0.574437 15 1 0 -0.931672 -1.533580 -1.625753 16 1 0 -0.775498 -2.280964 -0.055495 17 16 0 -1.662381 -0.000030 0.136401 18 8 0 -1.478427 0.000498 1.570184 19 8 0 -3.004366 -0.000291 -0.392813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389412 0.000000 3 C 2.406673 1.404255 0.000000 4 C 2.789403 2.432369 1.394667 0.000000 5 C 2.442000 2.828263 2.432368 1.404255 0.000000 6 C 1.425928 2.442000 2.789403 2.406673 1.389411 7 H 2.158469 1.088083 2.167162 3.417019 3.916323 8 H 3.391768 2.158561 1.089541 2.156155 3.417575 9 H 3.878607 3.417576 2.156155 1.089541 2.158561 10 H 3.434364 3.916324 3.417018 2.167162 1.088083 11 C 2.444251 3.740284 4.265720 3.813080 2.564002 12 H 3.353726 4.531400 4.817883 4.104832 2.762489 13 H 3.018584 4.324572 4.893573 4.435235 3.167181 14 C 1.495204 2.564003 3.813076 4.265710 3.740277 15 H 2.177202 3.167157 4.435234 4.893607 4.324624 16 H 2.177744 2.762494 4.104812 4.817840 4.531358 17 S 2.521378 3.791489 4.714637 4.714618 3.791451 18 O 3.032560 3.985366 4.719676 4.719628 3.985272 19 O 3.762315 5.060945 6.077873 6.077863 5.060929 6 7 8 9 10 6 C 0.000000 7 H 3.434364 0.000000 8 H 3.878607 2.487111 0.000000 9 H 3.391768 4.313674 2.482244 0.000000 10 H 2.158469 5.004367 4.313674 2.487112 0.000000 11 C 1.495204 4.598134 5.351694 4.704491 2.832231 12 H 2.177749 5.458440 5.881285 4.823454 2.639160 13 H 2.177199 5.133253 5.976450 5.301693 3.317815 14 C 2.444251 2.832236 4.704487 5.351681 4.598125 15 H 3.018622 3.317758 5.301679 5.976491 5.133320 16 H 3.353706 2.639195 4.823439 5.881230 5.458391 17 S 2.521364 4.322463 5.709757 5.709725 4.322404 18 O 3.032523 4.491898 5.610030 5.609951 4.491749 19 O 3.762312 5.472162 7.073434 7.073417 5.472135 11 12 13 14 15 11 C 0.000000 12 H 1.104665 0.000000 13 H 1.105346 1.746048 0.000000 14 C 2.621960 3.630596 3.043094 0.000000 15 H 3.043111 4.127332 3.065907 1.105345 0.000000 16 H 3.630590 4.561824 4.127318 1.104666 1.746048 17 S 1.789967 2.454800 2.447632 1.789970 2.447631 18 O 2.639909 2.888242 3.586962 2.639926 3.586970 19 O 2.681097 3.206729 2.857849 2.681090 2.857827 16 17 18 19 16 H 0.000000 17 S 2.454800 0.000000 18 O 2.888254 1.445536 0.000000 19 O 3.206728 1.442565 2.486333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461121 0.7316702 0.6544361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0930801261 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901284381469E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231959 0.000002682 0.001441632 2 6 0.000648945 0.000048596 -0.000077411 3 6 0.001242065 -0.000010760 -0.001983799 4 6 0.001242498 0.000009594 -0.001984715 5 6 0.000649550 -0.000048475 -0.000078704 6 6 0.000232105 -0.000001422 0.001441455 7 1 0.000053160 0.000004130 -0.000003448 8 1 0.000130369 0.000005162 -0.000302209 9 1 0.000130424 -0.000005363 -0.000302368 10 1 0.000053253 -0.000004118 -0.000003644 11 6 0.000273605 0.000191774 0.001820345 12 1 0.000028882 -0.000034634 0.000234256 13 1 0.000060863 0.000117291 0.000174472 14 6 0.000273571 -0.000190125 0.001819726 15 1 0.000060900 -0.000117059 0.000174454 16 1 0.000028848 0.000034780 0.000234100 17 16 -0.001650856 -0.000000207 0.000132943 18 8 -0.004155370 -0.000000871 0.000437808 19 8 0.000465228 -0.000000975 -0.003174892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155370 RMS 0.000972092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506392 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.78909 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690792 -0.713008 -0.418934 2 6 0 1.850255 -1.413942 -0.110900 3 6 0 3.005579 -0.697102 0.240279 4 6 0 3.005495 0.697545 0.239867 5 6 0 1.850094 1.414039 -0.111765 6 6 0 0.690718 0.712784 -0.419397 7 1 0 1.857251 -2.502003 -0.106249 8 1 0 3.904999 -1.240809 0.527535 9 1 0 3.904846 1.241530 0.526815 10 1 0 1.856965 2.502103 -0.107778 11 6 0 -0.671317 1.311728 -0.565698 12 1 0 -0.773893 2.279143 -0.042086 13 1 0 -0.928137 1.539851 -1.616446 14 6 0 -0.671189 -1.312187 -0.564779 15 1 0 -0.928013 -1.541090 -1.615356 16 1 0 -0.773653 -2.279237 -0.040470 17 16 0 -1.665567 -0.000030 0.136671 18 8 0 -1.494961 0.000494 1.572056 19 8 0 -3.002555 -0.000295 -0.405456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389442 0.000000 3 C 2.406876 1.404265 0.000000 4 C 2.789539 2.432282 1.394647 0.000000 5 C 2.441856 2.827982 2.432282 1.404265 0.000000 6 C 1.425792 2.441856 2.789539 2.406876 1.389442 7 H 2.158449 1.088093 2.167120 3.416924 3.916053 8 H 3.391977 2.158599 1.089537 2.156172 3.417537 9 H 3.878763 3.417537 2.156172 1.089537 2.158599 10 H 3.434198 3.916053 3.416924 2.167120 1.088093 11 C 2.444674 3.740915 4.266680 3.813804 2.563988 12 H 3.352653 4.530979 4.818939 4.106668 2.763796 13 H 3.021645 4.325624 4.891371 4.430445 3.162034 14 C 1.495084 2.563989 3.813800 4.266671 3.740908 15 H 2.176619 3.162013 4.430444 4.891403 4.325673 16 H 2.177363 2.763800 4.106649 4.818899 4.530941 17 S 2.523779 3.797558 4.724008 4.723991 3.797524 18 O 3.041487 4.002930 4.745011 4.744967 4.002844 19 O 3.761510 5.063095 6.082778 6.082770 5.063082 6 7 8 9 10 6 C 0.000000 7 H 3.434198 0.000000 8 H 3.878764 2.487080 0.000000 9 H 3.391977 4.313636 2.482339 0.000000 10 H 2.158449 5.004107 4.313636 2.487080 0.000000 11 C 1.495084 4.598836 5.352875 4.705293 2.831765 12 H 2.177368 5.457691 5.882734 4.826063 2.641106 13 H 2.176616 5.135724 5.973937 5.295308 3.310408 14 C 2.444674 2.831770 4.705289 5.352863 4.598828 15 H 3.021680 3.310355 5.295295 5.973976 5.135786 16 H 3.352635 2.641138 4.826050 5.882684 5.457646 17 S 2.523767 4.327716 5.720447 5.720419 4.327663 18 O 3.041454 4.507386 5.638389 5.638317 4.507250 19 O 3.761508 5.474101 7.079806 7.079791 5.474079 11 12 13 14 15 11 C 0.000000 12 H 1.104801 0.000000 13 H 1.105472 1.746125 0.000000 14 C 2.623914 3.630621 3.050597 0.000000 15 H 3.050613 4.134381 3.080940 1.105472 0.000000 16 H 3.630615 4.558381 4.134368 1.104801 1.746125 17 S 1.789571 2.453909 2.447132 1.789574 2.447130 18 O 2.639643 2.884031 3.585729 2.639658 3.585737 19 O 2.679879 3.208553 2.853376 2.679872 2.853355 16 17 18 19 16 H 0.000000 17 S 2.453910 0.000000 18 O 2.884043 1.445489 0.000000 19 O 3.208551 1.442719 2.486643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499413 0.7296195 0.6523897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9824166664 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906196694089E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233208 0.000003357 0.001381332 2 6 0.000628559 0.000047676 -0.000094788 3 6 0.001178134 -0.000011122 -0.001919602 4 6 0.001178512 0.000009999 -0.001920441 5 6 0.000629088 -0.000047580 -0.000095974 6 6 0.000233338 -0.000002178 0.001381163 7 1 0.000051719 0.000004039 -0.000005994 8 1 0.000122539 0.000004968 -0.000291014 9 1 0.000122587 -0.000005160 -0.000291159 10 1 0.000051801 -0.000004030 -0.000006175 11 6 0.000269570 0.000182731 0.001783323 12 1 0.000029122 -0.000035089 0.000229157 13 1 0.000057590 0.000114057 0.000172184 14 6 0.000269539 -0.000181158 0.001782764 15 1 0.000057625 -0.000113837 0.000172170 16 1 0.000029090 0.000035231 0.000229013 17 16 -0.001573520 -0.000000179 0.000162688 18 8 -0.004080263 -0.000000821 0.000415362 19 8 0.000511761 -0.000000903 -0.003084010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080263 RMS 0.000945541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555952 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03338 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691961 -0.712932 -0.411498 2 6 0 1.853612 -1.413801 -0.111481 3 6 0 3.011963 -0.697098 0.229886 4 6 0 3.011881 0.697535 0.229469 5 6 0 1.853454 1.413898 -0.112352 6 6 0 0.691887 0.712715 -0.411962 7 1 0 1.860569 -2.501872 -0.106717 8 1 0 3.913866 -1.240861 0.509120 9 1 0 3.913717 1.241572 0.508391 10 1 0 1.860289 2.501972 -0.108258 11 6 0 -0.669803 1.312695 -0.555958 12 1 0 -0.771984 2.277352 -0.026927 13 1 0 -0.924580 1.547407 -1.605888 14 6 0 -0.669675 -1.313145 -0.555041 15 1 0 -0.924452 -1.548632 -1.604798 16 1 0 -0.771746 -2.277436 -0.025320 17 16 0 -1.668687 -0.000031 0.136998 18 8 0 -1.511639 0.000491 1.573885 19 8 0 -3.000511 -0.000298 -0.418094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389483 0.000000 3 C 2.407080 1.404268 0.000000 4 C 2.789675 2.432195 1.394633 0.000000 5 C 2.441713 2.827699 2.432195 1.404268 0.000000 6 C 1.425647 2.441713 2.789675 2.407080 1.389482 7 H 2.158435 1.088104 2.167076 3.416833 3.915780 8 H 3.392186 2.158634 1.089532 2.156192 3.417495 9 H 3.878917 3.417495 2.156192 1.089532 2.158634 10 H 3.434029 3.915780 3.416832 2.167076 1.088104 11 C 2.445083 3.741519 4.267577 3.814461 2.563953 12 H 3.351541 4.530509 4.819912 4.108429 2.765100 13 H 3.024715 4.326702 4.889195 4.425668 3.156888 14 C 1.494962 2.563953 3.814457 4.267569 3.741513 15 H 2.176040 3.156868 4.425668 4.889225 4.326747 16 H 2.176980 2.765103 4.108412 4.819876 4.530474 17 S 2.526210 3.803562 4.733182 4.733167 3.803531 18 O 3.050667 4.020647 4.770319 4.770279 4.020568 19 O 3.760617 5.065029 6.087302 6.087295 5.065018 6 7 8 9 10 6 C 0.000000 7 H 3.434029 0.000000 8 H 3.878917 2.487053 0.000000 9 H 3.392186 4.313600 2.482433 0.000000 10 H 2.158435 5.003844 4.313599 2.487053 0.000000 11 C 1.494962 4.599513 5.353976 4.706012 2.831286 12 H 2.176985 5.456893 5.884077 4.828581 2.643090 13 H 2.176037 5.138212 5.971453 5.288934 3.302966 14 C 2.445083 2.831290 4.706008 5.353966 4.599506 15 H 3.024748 3.302916 5.288922 5.971489 5.138269 16 H 3.351525 2.643119 4.828569 5.884031 5.456852 17 S 2.526198 4.332927 5.730885 5.730859 4.332879 18 O 3.050636 4.523056 5.666638 5.666573 4.522932 19 O 3.760616 5.475849 7.085713 7.085701 5.475832 11 12 13 14 15 11 C 0.000000 12 H 1.104934 0.000000 13 H 1.105601 1.746203 0.000000 14 C 2.625840 3.630571 3.058106 0.000000 15 H 3.058121 4.141386 3.096039 1.105601 0.000000 16 H 3.630566 4.554789 4.141374 1.104934 1.746203 17 S 1.789191 2.453044 2.446612 1.789194 2.446611 18 O 2.639469 2.879893 3.584486 2.639483 3.584494 19 O 2.678648 3.210458 2.848813 2.678641 2.848793 16 17 18 19 16 H 0.000000 17 S 2.453044 0.000000 18 O 2.879905 1.445444 0.000000 19 O 3.210455 1.442873 2.486909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536072 0.7275998 0.6503862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8728048217 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910971296493E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232319 0.000003766 0.001325666 2 6 0.000606718 0.000046767 -0.000108482 3 6 0.001116585 -0.000011409 -0.001858399 4 6 0.001116919 0.000010323 -0.001859166 5 6 0.000607179 -0.000046692 -0.000109570 6 6 0.000232436 -0.000002657 0.001325508 7 1 0.000050084 0.000003954 -0.000008000 8 1 0.000115086 0.000004807 -0.000280522 9 1 0.000115127 -0.000004991 -0.000280654 10 1 0.000050154 -0.000003947 -0.000008165 11 6 0.000264481 0.000175934 0.001748000 12 1 0.000029238 -0.000035660 0.000224571 13 1 0.000054588 0.000111451 0.000170192 14 6 0.000264454 -0.000174428 0.001747503 15 1 0.000054621 -0.000111244 0.000170184 16 1 0.000029208 0.000035798 0.000224438 17 16 -0.001499200 -0.000000154 0.000183596 18 8 -0.003994563 -0.000000775 0.000387980 19 8 0.000554566 -0.000000843 -0.002994682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994563 RMS 0.000919091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627818 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.27766 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693155 -0.712853 -0.404148 2 6 0 1.856944 -1.413658 -0.112146 3 6 0 3.018190 -0.697097 0.219528 4 6 0 3.018110 0.697528 0.219107 5 6 0 1.856788 1.413756 -0.113023 6 6 0 0.693082 0.712642 -0.404613 7 1 0 1.863872 -2.501739 -0.107319 8 1 0 3.922472 -1.240914 0.490837 9 1 0 3.922326 1.241613 0.490099 10 1 0 1.863596 2.501840 -0.108870 11 6 0 -0.668276 1.313656 -0.546132 12 1 0 -0.770017 2.275483 -0.011614 13 1 0 -0.921113 1.555028 -1.595158 14 6 0 -0.668148 -1.314098 -0.545218 15 1 0 -0.920984 -1.556240 -1.594067 16 1 0 -0.769782 -2.275556 -0.010016 17 16 0 -1.671742 -0.000031 0.137372 18 8 0 -1.528425 0.000488 1.575649 19 8 0 -2.998236 -0.000302 -0.430727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389531 0.000000 3 C 2.407283 1.404265 0.000000 4 C 2.789810 2.432107 1.394625 0.000000 5 C 2.441570 2.827414 2.432107 1.404265 0.000000 6 C 1.425495 2.441570 2.789810 2.407283 1.389531 7 H 2.158425 1.088114 2.167029 3.416743 3.915506 8 H 3.392394 2.158666 1.089528 2.156216 3.417451 9 H 3.879068 3.417451 2.156216 1.089528 2.158666 10 H 3.433858 3.915506 3.416743 2.167029 1.088114 11 C 2.445484 3.742101 4.268418 3.815055 2.563894 12 H 3.350389 4.529988 4.820806 4.110119 2.766399 13 H 3.027813 4.327820 4.887051 4.420899 3.151733 14 C 1.494838 2.563894 3.815051 4.268411 3.742096 15 H 2.175466 3.151714 4.420899 4.887078 4.327861 16 H 2.176594 2.766403 4.110104 4.820773 4.529956 17 S 2.528655 3.809491 4.742163 4.742149 3.809464 18 O 3.060044 4.038463 4.795560 4.795524 4.038392 19 O 3.759628 5.066739 6.091448 6.091443 5.066730 6 7 8 9 10 6 C 0.000000 7 H 3.433858 0.000000 8 H 3.879068 2.487028 0.000000 9 H 3.392394 4.313563 2.482527 0.000000 10 H 2.158425 5.003580 4.313563 2.487028 0.000000 11 C 1.494838 4.600170 5.355007 4.706654 2.830787 12 H 2.176598 5.456041 5.885317 4.831014 2.645112 13 H 2.175463 5.140736 5.969002 5.282560 3.295469 14 C 2.445484 2.830790 4.706651 5.354997 4.600164 15 H 3.027843 3.295423 5.282549 5.969035 5.140789 16 H 3.350374 2.645138 4.831003 5.885276 5.456003 17 S 2.528645 4.338085 5.741077 5.741053 4.338042 18 O 3.060016 4.538854 5.694750 5.694690 4.538742 19 O 3.759628 5.477397 7.091164 7.091154 5.477383 11 12 13 14 15 11 C 0.000000 12 H 1.105067 0.000000 13 H 1.105732 1.746281 0.000000 14 C 2.627754 3.630455 3.065656 0.000000 15 H 3.065670 4.148379 3.111268 1.105732 0.000000 16 H 3.630450 4.551039 4.148367 1.105067 1.746281 17 S 1.788825 2.452196 2.446081 1.788827 2.446079 18 O 2.639360 2.875794 3.583217 2.639373 3.583224 19 O 2.677409 3.212446 2.844185 2.677402 2.844167 16 17 18 19 16 H 0.000000 17 S 2.452197 0.000000 18 O 2.875805 1.445401 0.000000 19 O 3.212443 1.443026 2.487146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571242 0.7256151 0.6484258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7645667785 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915610446154E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229927 0.000003978 0.001273774 2 6 0.000584032 0.000045865 -0.000119145 3 6 0.001057458 -0.000011638 -0.001799719 4 6 0.001057751 0.000010587 -0.001800421 5 6 0.000584436 -0.000045809 -0.000120138 6 6 0.000230031 -0.000002931 0.001273625 7 1 0.000048318 0.000003873 -0.000009559 8 1 0.000107990 0.000004674 -0.000270620 9 1 0.000108025 -0.000004851 -0.000270740 10 1 0.000048379 -0.000003868 -0.000009711 11 6 0.000258670 0.000170490 0.001713457 12 1 0.000029239 -0.000036297 0.000220240 13 1 0.000051823 0.000109197 0.000168345 14 6 0.000258647 -0.000169048 0.001713014 15 1 0.000051854 -0.000109000 0.000168343 16 1 0.000029211 0.000036433 0.000220118 17 16 -0.001427800 -0.000000132 0.000198008 18 8 -0.003901727 -0.000000730 0.000357458 19 8 0.000593735 -0.000000792 -0.002906329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901727 RMS 0.000892816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717012 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52194 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694368 -0.712772 -0.396874 2 6 0 1.860242 -1.413516 -0.112884 3 6 0 3.024263 -0.697098 0.209199 4 6 0 3.024185 0.697524 0.208775 5 6 0 1.860089 1.413613 -0.113767 6 6 0 0.694296 0.712566 -0.397339 7 1 0 1.867149 -2.501607 -0.108033 8 1 0 3.930827 -1.240965 0.472665 9 1 0 3.930684 1.241654 0.471920 10 1 0 1.866877 2.501708 -0.109594 11 6 0 -0.666738 1.314615 -0.536216 12 1 0 -0.767999 2.273531 0.003868 13 1 0 -0.917732 1.562733 -1.584251 14 6 0 -0.666611 -1.315049 -0.535305 15 1 0 -0.917600 -1.563932 -1.583159 16 1 0 -0.767765 -2.273594 0.005458 17 16 0 -1.674732 -0.000031 0.137781 18 8 0 -1.545290 0.000485 1.577334 19 8 0 -2.995734 -0.000305 -0.443351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389587 0.000000 3 C 2.407484 1.404257 0.000000 4 C 2.789944 2.432019 1.394622 0.000000 5 C 2.441427 2.827129 2.432018 1.404257 0.000000 6 C 1.425338 2.441427 2.789944 2.407484 1.389587 7 H 2.158419 1.088124 2.166980 3.416656 3.915231 8 H 3.392602 2.158695 1.089524 2.156242 3.417404 9 H 3.879216 3.417404 2.156242 1.089524 2.158695 10 H 3.433684 3.915231 3.416656 2.166980 1.088124 11 C 2.445879 3.742664 4.269207 3.815590 2.563809 12 H 3.349197 4.529414 4.821624 4.111745 2.767696 13 H 3.030950 4.328986 4.884939 4.416134 3.146561 14 C 1.494712 2.563809 3.815587 4.269201 3.742660 15 H 2.174900 3.146544 4.416134 4.884965 4.329024 16 H 2.176206 2.767700 4.111731 4.821594 4.529385 17 S 2.531104 3.815338 4.750953 4.750941 3.815314 18 O 3.069576 4.056338 4.820709 4.820676 4.056274 19 O 3.758540 5.068222 6.095220 6.095216 5.068215 6 7 8 9 10 6 C 0.000000 7 H 3.433684 0.000000 8 H 3.879217 2.487005 0.000000 9 H 3.392602 4.313528 2.482619 0.000000 10 H 2.158419 5.003315 4.313528 2.487005 0.000000 11 C 1.494713 4.600812 5.355972 4.707224 2.830266 12 H 2.176209 5.455132 5.886461 4.833370 2.647171 13 H 2.174897 5.143310 5.966586 5.276179 3.287907 14 C 2.445880 2.830268 4.707220 5.355964 4.600807 15 H 3.030978 3.287865 5.276170 5.966617 5.143359 16 H 3.349182 2.647195 4.833360 5.886423 5.455097 17 S 2.531095 4.343181 5.751030 5.751010 4.343143 18 O 3.069550 4.554740 5.722704 5.722650 4.554638 19 O 3.758540 5.478738 7.096166 7.096157 5.478727 11 12 13 14 15 11 C 0.000000 12 H 1.105199 0.000000 13 H 1.105865 1.746360 0.000000 14 C 2.629665 3.630275 3.073269 0.000000 15 H 3.073281 4.155377 3.126666 1.105865 0.000000 16 H 3.630270 4.547125 4.155367 1.105199 1.746360 17 S 1.788468 2.451363 2.445542 1.788470 2.445541 18 O 2.639296 2.871709 3.581908 2.639309 3.581915 19 O 2.676165 3.214520 2.839513 2.676158 2.839495 16 17 18 19 16 H 0.000000 17 S 2.451364 0.000000 18 O 2.871720 1.445361 0.000000 19 O 3.214517 1.443178 2.487360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605038 0.7236677 0.6465087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6579239117 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920116248283E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226472 0.000004049 0.001224992 2 6 0.000560949 0.000044972 -0.000127320 3 6 0.001000711 -0.000011834 -0.001743181 4 6 0.001000969 0.000010815 -0.001743824 5 6 0.000561301 -0.000044932 -0.000128226 6 6 0.000226562 -0.000003057 0.001224856 7 1 0.000046475 0.000003795 -0.000010756 8 1 0.000101229 0.000004562 -0.000261216 9 1 0.000101260 -0.000004733 -0.000261326 10 1 0.000046528 -0.000003792 -0.000010895 11 6 0.000252367 0.000165827 0.001679141 12 1 0.000029136 -0.000036969 0.000216005 13 1 0.000049264 0.000107117 0.000166547 14 6 0.000252348 -0.000164443 0.001678750 15 1 0.000049292 -0.000106930 0.000166550 16 1 0.000029111 0.000037102 0.000215893 17 16 -0.001359213 -0.000000112 0.000207602 18 8 -0.003804170 -0.000000687 0.000325071 19 8 0.000629410 -0.000000750 -0.002818661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804170 RMS 0.000866778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821661 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.76622 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695596 -0.712688 -0.389665 2 6 0 1.863502 -1.413373 -0.113687 3 6 0 3.030184 -0.697102 0.198894 4 6 0 3.030107 0.697521 0.198466 5 6 0 1.863350 1.413471 -0.114575 6 6 0 0.695525 0.712488 -0.390131 7 1 0 1.870392 -2.501474 -0.108843 8 1 0 3.938937 -1.241016 0.454590 9 1 0 3.938797 1.241693 0.453837 10 1 0 1.870124 2.501576 -0.110414 11 6 0 -0.665194 1.315577 -0.526210 12 1 0 -0.765934 2.271494 0.019527 13 1 0 -0.914429 1.570534 -1.573163 14 6 0 -0.665066 -1.316002 -0.525301 15 1 0 -0.914295 -1.571720 -1.572070 16 1 0 -0.765702 -2.271547 0.021109 17 16 0 -1.677658 -0.000032 0.138220 18 8 0 -1.562215 0.000482 1.578926 19 8 0 -2.993006 -0.000309 -0.455965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389649 0.000000 3 C 2.407685 1.404243 0.000000 4 C 2.790077 2.431930 1.394624 0.000000 5 C 2.441286 2.826843 2.431930 1.404243 0.000000 6 C 1.425176 2.441286 2.790077 2.407685 1.389649 7 H 2.158416 1.088134 2.166929 3.416570 3.914955 8 H 3.392810 2.158721 1.089521 2.156270 3.417354 9 H 3.879363 3.417354 2.156270 1.089521 2.158722 10 H 3.433509 3.914955 3.416570 2.166929 1.088134 11 C 2.446273 3.743212 4.269950 3.816071 2.563701 12 H 3.347962 4.528788 4.822370 4.113313 2.768994 13 H 3.034131 4.330204 4.882861 4.411370 3.141370 14 C 1.494586 2.563701 3.816068 4.269944 3.743208 15 H 2.174343 3.141355 4.411370 4.882885 4.330239 16 H 2.175814 2.768997 4.113300 4.822342 4.528761 17 S 2.533550 3.821099 4.759555 4.759544 3.821077 18 O 3.079232 4.074243 4.845745 4.845715 4.074184 19 O 3.757349 5.069475 6.098622 6.098618 5.069469 6 7 8 9 10 6 C 0.000000 7 H 3.433510 0.000000 8 H 3.879363 2.486984 0.000000 9 H 3.392810 4.313492 2.482710 0.000000 10 H 2.158416 5.003050 4.313492 2.486984 0.000000 11 C 1.494586 4.601441 5.356880 4.707726 2.829720 12 H 2.175817 5.454165 5.887514 4.835661 2.649269 13 H 2.174340 5.145941 5.964206 5.269788 3.280276 14 C 2.446273 2.829722 4.707723 5.356872 4.601437 15 H 3.034156 3.280237 5.269780 5.964235 5.145985 16 H 3.347949 2.649291 4.835652 5.887480 5.454133 17 S 2.533542 4.348207 5.760753 5.760735 4.348173 18 O 3.079209 4.570682 5.750489 5.750441 4.570589 19 O 3.757349 5.479869 7.100726 7.100719 5.479860 11 12 13 14 15 11 C 0.000000 12 H 1.105331 0.000000 13 H 1.105998 1.746441 0.000000 14 C 2.631579 3.630034 3.080956 0.000000 15 H 3.080967 4.162390 3.142254 1.105997 0.000000 16 H 3.630029 4.543041 4.162380 1.105331 1.746441 17 S 1.788121 2.450542 2.445000 1.788122 2.444999 18 O 2.639265 2.867626 3.580552 2.639276 3.580558 19 O 2.674920 3.216680 2.834812 2.674914 2.834796 16 17 18 19 16 H 0.000000 17 S 2.450542 0.000000 18 O 2.867636 1.445324 0.000000 19 O 3.216676 1.443328 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637554 0.7217592 0.6446347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5530279627 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924490724015E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222307 0.000003932 0.001178816 2 6 0.000537681 0.000044087 -0.000133487 3 6 0.000946325 -0.000011922 -0.001688474 4 6 0.000946551 0.000010932 -0.001689058 5 6 0.000537988 -0.000044060 -0.000134312 6 6 0.000222389 -0.000002991 0.001178688 7 1 0.000044589 0.000003719 -0.000011657 8 1 0.000094782 0.000004467 -0.000252232 9 1 0.000094808 -0.000004632 -0.000252331 10 1 0.000044636 -0.000003717 -0.000011784 11 6 0.000245728 0.000161584 0.001644742 12 1 0.000028941 -0.000037652 0.000211772 13 1 0.000046885 0.000105101 0.000164742 14 6 0.000245712 -0.000160252 0.001644399 15 1 0.000046912 -0.000104923 0.000164749 16 1 0.000028917 0.000037782 0.000211668 17 16 -0.001293309 -0.000000096 0.000213621 18 8 -0.003703590 -0.000000645 0.000291708 19 8 0.000661747 -0.000000713 -0.002731570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703590 RMS 0.000841024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940046 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01050 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696835 -0.712603 -0.382515 2 6 0 1.866719 -1.413230 -0.114545 3 6 0 3.035956 -0.697107 0.188608 4 6 0 3.035880 0.697521 0.188177 5 6 0 1.866569 1.413328 -0.115438 6 6 0 0.696764 0.712408 -0.382982 7 1 0 1.873595 -2.501341 -0.109734 8 1 0 3.946811 -1.241067 0.436597 9 1 0 3.946673 1.241733 0.435837 10 1 0 1.873331 2.501443 -0.111314 11 6 0 -0.663643 1.316541 -0.516113 12 1 0 -0.763827 2.269369 0.035367 13 1 0 -0.911199 1.578435 -1.561892 14 6 0 -0.663516 -1.316959 -0.515207 15 1 0 -0.911062 -1.579609 -1.560798 16 1 0 -0.763596 -2.269411 0.036941 17 16 0 -1.680521 -0.000032 0.138682 18 8 0 -1.579185 0.000479 1.580415 19 8 0 -2.990056 -0.000312 -0.468562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389717 0.000000 3 C 2.407884 1.404225 0.000000 4 C 2.790209 2.431840 1.394628 0.000000 5 C 2.441145 2.826558 2.431840 1.404225 0.000000 6 C 1.425011 2.441145 2.790209 2.407884 1.389717 7 H 2.158416 1.088144 2.166876 3.416486 3.914680 8 H 3.393017 2.158745 1.089517 2.156300 3.417303 9 H 3.879507 3.417303 2.156300 1.089517 2.158746 10 H 3.433334 3.914680 3.416486 2.166876 1.088144 11 C 2.446666 3.743746 4.270649 3.816501 2.563569 12 H 3.346686 4.528109 4.823050 4.114830 2.770294 13 H 3.037360 4.331477 4.880817 4.406606 3.136158 14 C 1.494459 2.563569 3.816498 4.270644 3.743743 15 H 2.173795 3.136143 4.406607 4.880839 4.331509 16 H 2.175420 2.770297 4.114818 4.823025 4.528085 17 S 2.535986 3.826769 4.767972 4.767963 3.826750 18 O 3.088988 4.092153 4.870655 4.870628 4.092100 19 O 3.756052 5.070495 6.101656 6.101653 5.070491 6 7 8 9 10 6 C 0.000000 7 H 3.433334 0.000000 8 H 3.879508 2.486965 0.000000 9 H 3.393017 4.313456 2.482799 0.000000 10 H 2.158416 5.002785 4.313456 2.486965 0.000000 11 C 1.494459 4.602059 5.357733 4.708166 2.829150 12 H 2.175423 5.453138 5.888484 4.837894 2.651409 13 H 2.173793 5.148632 5.961863 5.263384 3.272571 14 C 2.446666 2.829152 4.708163 5.357726 4.602055 15 H 3.037384 3.272536 5.263376 5.961889 5.148673 16 H 3.346674 2.651430 4.837886 5.888453 5.453110 17 S 2.535979 4.353160 5.770250 5.770234 4.353130 18 O 3.088967 4.586655 5.778095 5.778052 4.586571 19 O 3.756053 5.480785 7.104851 7.104845 5.480778 11 12 13 14 15 11 C 0.000000 12 H 1.105463 0.000000 13 H 1.106131 1.746523 0.000000 14 C 2.633500 3.629730 3.088722 0.000000 15 H 3.088732 4.169418 3.158044 1.106131 0.000000 16 H 3.629726 4.538780 4.169409 1.105463 1.746523 17 S 1.787781 2.449731 2.444457 1.787783 2.444455 18 O 2.639255 2.863537 3.579140 2.639266 3.579146 19 O 2.673678 3.218927 2.830099 2.673672 2.830083 16 17 18 19 16 H 0.000000 17 S 2.449731 0.000000 18 O 2.863546 1.445290 0.000000 19 O 3.218923 1.443477 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668866 0.7198905 0.6428033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4499827774 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928735847789E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217581 0.000003777 0.001134831 2 6 0.000514580 0.000043209 -0.000137992 3 6 0.000894139 -0.000012032 -0.001635358 4 6 0.000894336 0.000011069 -0.001635889 5 6 0.000514848 -0.000043195 -0.000138741 6 6 0.000217655 -0.000002882 0.001134710 7 1 0.000042688 0.000003646 -0.000012322 8 1 0.000088631 0.000004387 -0.000243607 9 1 0.000088654 -0.000004546 -0.000243696 10 1 0.000042729 -0.000003645 -0.000012437 11 6 0.000238870 0.000157535 0.001610102 12 1 0.000028668 -0.000038330 0.000207488 13 1 0.000044663 0.000103085 0.000162895 14 6 0.000238857 -0.000156253 0.001609801 15 1 0.000044689 -0.000102916 0.000162906 16 1 0.000028646 0.000038457 0.000207392 17 16 -0.001229969 -0.000000079 0.000216949 18 8 -0.003601177 -0.000000606 0.000258018 19 8 0.000690913 -0.000000682 -0.002645051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601177 RMS 0.000815587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071869 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25478 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698082 -0.712516 -0.375417 2 6 0 1.869890 -1.413087 -0.115454 3 6 0 3.041579 -0.697115 0.178339 4 6 0 3.041504 0.697522 0.177905 5 6 0 1.869742 1.413186 -0.116351 6 6 0 0.698011 0.712327 -0.375885 7 1 0 1.876754 -2.501209 -0.110697 8 1 0 3.954453 -1.241116 0.418677 9 1 0 3.954318 1.241771 0.417911 10 1 0 1.876493 2.501311 -0.112285 11 6 0 -0.662089 1.317509 -0.505927 12 1 0 -0.761680 2.267152 0.051386 13 1 0 -0.908036 1.586439 -1.550439 14 6 0 -0.661961 -1.317919 -0.505022 15 1 0 -0.907898 -1.587601 -1.549343 16 1 0 -0.761450 -2.267184 0.052954 17 16 0 -1.683323 -0.000032 0.139164 18 8 0 -1.596188 0.000476 1.581795 19 8 0 -2.986884 -0.000315 -0.481140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389790 0.000000 3 C 2.408082 1.404203 0.000000 4 C 2.790340 2.431751 1.394637 0.000000 5 C 2.441006 2.826273 2.431751 1.404203 0.000000 6 C 1.424843 2.441006 2.790341 2.408083 1.389789 7 H 2.158418 1.088154 2.166821 3.416404 3.914405 8 H 3.393223 2.158767 1.089514 2.156331 3.417249 9 H 3.879650 3.417249 2.156332 1.089514 2.158767 10 H 3.433158 3.914405 3.416403 2.166821 1.088154 11 C 2.447059 3.744268 4.271309 3.816885 2.563414 12 H 3.345368 4.527379 4.823668 4.116303 2.771602 13 H 3.040639 4.332807 4.878806 4.401842 3.130923 14 C 1.494332 2.563414 3.816882 4.271305 3.744265 15 H 2.173257 3.130910 4.401843 4.878826 4.332836 16 H 2.175024 2.771605 4.116293 4.823645 4.527357 17 S 2.538408 3.832346 4.776207 4.776198 3.832329 18 O 3.098824 4.110050 4.895427 4.895403 4.110003 19 O 3.754648 5.071282 6.104327 6.104325 5.071279 6 7 8 9 10 6 C 0.000000 7 H 3.433158 0.000000 8 H 3.879650 2.486947 0.000000 9 H 3.393223 4.313421 2.482887 0.000000 10 H 2.158418 5.002520 4.313421 2.486947 0.000000 11 C 1.494332 4.602666 5.358537 4.708548 2.828557 12 H 2.175026 5.452052 5.889377 4.840081 2.653596 13 H 2.173255 5.151386 5.959555 5.256966 3.264794 14 C 2.447059 2.828559 4.708546 5.358531 4.602663 15 H 3.040660 3.264762 5.256959 5.959579 5.151423 16 H 3.345357 2.653615 4.840074 5.889349 5.452026 17 S 2.538401 4.358034 5.779527 5.779513 4.358007 18 O 3.098805 4.602639 5.805516 5.805477 4.602563 19 O 3.754649 5.481484 7.108546 7.108541 5.481480 11 12 13 14 15 11 C 0.000000 12 H 1.105594 0.000000 13 H 1.106264 1.746607 0.000000 14 C 2.635428 3.629362 3.096569 0.000000 15 H 3.096579 4.176462 3.174040 1.106264 0.000000 16 H 3.629358 4.534336 4.176454 1.105595 1.746607 17 S 1.787449 2.448929 2.443914 1.787450 2.443913 18 O 2.639261 2.859436 3.577669 2.639270 3.577674 19 O 2.672442 3.221262 2.825384 2.672436 2.825370 16 17 18 19 16 H 0.000000 17 S 2.448930 0.000000 18 O 2.859445 1.445260 0.000000 19 O 3.221258 1.443623 2.487918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699038 0.7180619 0.6410142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3488599431 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932853569318E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212469 0.000003565 0.001092721 2 6 0.000491755 0.000042341 -0.000141155 3 6 0.000844080 -0.000012141 -0.001583631 4 6 0.000844253 0.000011205 -0.001584111 5 6 0.000491988 -0.000042337 -0.000141835 6 6 0.000212534 -0.000002714 0.001092613 7 1 0.000040792 0.000003574 -0.000012798 8 1 0.000082759 0.000004317 -0.000235291 9 1 0.000082778 -0.000004471 -0.000235372 10 1 0.000040827 -0.000003574 -0.000012901 11 6 0.000231874 0.000153555 0.001575161 12 1 0.000028327 -0.000038993 0.000203125 13 1 0.000042578 0.000101032 0.000160989 14 6 0.000231864 -0.000152319 0.001574898 15 1 0.000042602 -0.000100870 0.000161005 16 1 0.000028306 0.000039118 0.000203037 17 16 -0.001169076 -0.000000067 0.000218241 18 8 -0.003497779 -0.000000567 0.000224470 19 8 0.000717070 -0.000000653 -0.002559163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497779 RMS 0.000790493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216242 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.49906 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699335 -0.712428 -0.368368 2 6 0 1.873013 -1.412945 -0.116407 3 6 0 3.047056 -0.697123 0.168083 4 6 0 3.046982 0.697525 0.167646 5 6 0 1.872867 1.413044 -0.117309 6 6 0 0.699264 0.712245 -0.368836 7 1 0 1.879865 -2.501077 -0.111720 8 1 0 3.961870 -1.241165 0.400822 9 1 0 3.961736 1.241809 0.400050 10 1 0 1.879606 2.501179 -0.113316 11 6 0 -0.660532 1.318480 -0.495652 12 1 0 -0.759498 2.264842 0.067584 13 1 0 -0.904938 1.594545 -1.538804 14 6 0 -0.660404 -1.318882 -0.494748 15 1 0 -0.904798 -1.595694 -1.537705 16 1 0 -0.759269 -2.264863 0.069145 17 16 0 -1.686063 -0.000032 0.139661 18 8 0 -1.613215 0.000474 1.583058 19 8 0 -2.983494 -0.000318 -0.493694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389866 0.000000 3 C 2.408279 1.404177 0.000000 4 C 2.790471 2.431661 1.394648 0.000000 5 C 2.440868 2.825989 2.431661 1.404177 0.000000 6 C 1.424673 2.440869 2.790471 2.408279 1.389866 7 H 2.158422 1.088163 2.166766 3.416323 3.914131 8 H 3.393428 2.158786 1.089510 2.156364 3.417194 9 H 3.879791 3.417194 2.156364 1.089510 2.158786 10 H 3.432982 3.914131 3.416323 2.166766 1.088163 11 C 2.447453 3.744777 4.271932 3.817225 2.563239 12 H 3.344007 4.526598 4.824230 4.117740 2.772920 13 H 3.043967 4.334192 4.876829 4.397077 3.125666 14 C 1.494205 2.563238 3.817223 4.271929 3.744775 15 H 2.172729 3.125655 4.397078 4.876847 4.334218 16 H 2.174626 2.772923 4.117731 4.824209 4.526577 17 S 2.540812 3.837827 4.784262 4.784254 3.837812 18 O 3.108726 4.127920 4.920053 4.920032 4.127877 19 O 3.753136 5.071835 6.106637 6.106635 5.071833 6 7 8 9 10 6 C 0.000000 7 H 3.432982 0.000000 8 H 3.879791 2.486930 0.000000 9 H 3.393428 4.313385 2.482974 0.000000 10 H 2.158422 5.002256 4.313385 2.486930 0.000000 11 C 1.494205 4.603263 5.359295 4.708877 2.827942 12 H 2.174628 5.450906 5.890199 4.842229 2.655833 13 H 2.172727 5.154203 5.957282 5.250533 3.256945 14 C 2.447453 2.827943 4.708875 5.359290 4.603260 15 H 3.043986 3.256915 5.250527 5.957304 5.154237 16 H 3.343997 2.655850 4.842223 5.890173 5.450882 17 S 2.540806 4.362827 5.788589 5.788576 4.362804 18 O 3.108709 4.618619 5.832745 5.832710 4.618551 19 O 3.753137 5.481966 7.111816 7.111813 5.481963 11 12 13 14 15 11 C 0.000000 12 H 1.105726 0.000000 13 H 1.106396 1.746692 0.000000 14 C 2.637362 3.628928 3.104497 0.000000 15 H 3.104506 4.183517 3.190239 1.106396 0.000000 16 H 3.628925 4.529706 4.183509 1.105726 1.746692 17 S 1.787124 2.448137 2.443374 1.787125 2.443373 18 O 2.639276 2.855321 3.576135 2.639285 3.576139 19 O 2.671214 3.223685 2.820680 2.671209 2.820666 16 17 18 19 16 H 0.000000 17 S 2.448138 0.000000 18 O 2.855329 1.445234 0.000000 19 O 3.223682 1.443768 2.488084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728123 0.7162736 0.6392670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2497082868 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936845825609E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207064 0.000003339 0.001052238 2 6 0.000469339 0.000041480 -0.000143223 3 6 0.000796041 -0.000012254 -0.001533145 4 6 0.000796193 0.000011343 -0.001533579 5 6 0.000469539 -0.000041486 -0.000143831 6 6 0.000207120 -0.000002527 0.001052133 7 1 0.000038914 0.000003503 -0.000013121 8 1 0.000077150 0.000004257 -0.000227244 9 1 0.000077166 -0.000004405 -0.000227315 10 1 0.000038944 -0.000003505 -0.000013214 11 6 0.000224802 0.000149573 0.001539906 12 1 0.000027930 -0.000039635 0.000198675 13 1 0.000040613 0.000098919 0.000159017 14 6 0.000224792 -0.000148380 0.001539681 15 1 0.000040636 -0.000098765 0.000159036 16 1 0.000027911 0.000039756 0.000198592 17 16 -0.001110517 -0.000000055 0.000217985 18 8 -0.003394007 -0.000000531 0.000191404 19 8 0.000740371 -0.000000629 -0.002473995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394007 RMS 0.000765761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372659 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74335 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700591 -0.712340 -0.361362 2 6 0 1.876085 -1.412804 -0.117401 3 6 0 3.052388 -0.697133 0.157839 4 6 0 3.052315 0.697529 0.157399 5 6 0 1.875940 1.412902 -0.118307 6 6 0 0.700521 0.712161 -0.361832 7 1 0 1.882925 -2.500946 -0.112797 8 1 0 3.969064 -1.241212 0.383025 9 1 0 3.968933 1.241846 0.382247 10 1 0 1.882669 2.501047 -0.114401 11 6 0 -0.658972 1.319454 -0.485289 12 1 0 -0.757282 2.262437 0.083957 13 1 0 -0.901901 1.602751 -1.526987 14 6 0 -0.658845 -1.319848 -0.484387 15 1 0 -0.901759 -1.603889 -1.525886 16 1 0 -0.757055 -2.262446 0.085512 17 16 0 -1.688743 -0.000032 0.140173 18 8 0 -1.630259 0.000471 1.584199 19 8 0 -2.979886 -0.000321 -0.506221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389947 0.000000 3 C 2.408475 1.404148 0.000000 4 C 2.790600 2.431571 1.394662 0.000000 5 C 2.440732 2.825706 2.431571 1.404148 0.000000 6 C 1.424501 2.440732 2.790600 2.408475 1.389947 7 H 2.158427 1.088173 2.166709 3.416243 3.913858 8 H 3.393631 2.158803 1.089507 2.156398 3.417137 9 H 3.879929 3.417137 2.156398 1.089507 2.158803 10 H 3.432805 3.913858 3.416243 2.166709 1.088173 11 C 2.447848 3.745276 4.272521 3.817525 2.563043 12 H 3.342604 4.525766 4.824739 4.119146 2.774253 13 H 3.047344 4.335632 4.874885 4.392312 3.120388 14 C 1.494078 2.563043 3.817523 4.272518 3.745274 15 H 2.172211 3.120378 4.392313 4.874902 4.335656 16 H 2.174227 2.774256 4.119138 4.824720 4.525748 17 S 2.543194 3.843211 4.792138 4.792131 3.843197 18 O 3.118681 4.145749 4.944526 4.944507 4.145711 19 O 3.751515 5.072153 6.108588 6.108587 5.072152 6 7 8 9 10 6 C 0.000000 7 H 3.432805 0.000000 8 H 3.879930 2.486915 0.000000 9 H 3.393631 4.313350 2.483058 0.000000 10 H 2.158427 5.001993 4.313350 2.486915 0.000000 11 C 1.494078 4.603851 5.360010 4.709156 2.827306 12 H 2.174229 5.449699 5.890955 4.844347 2.658124 13 H 2.172209 5.157083 5.955046 5.244087 3.249025 14 C 2.447848 2.827307 4.709154 5.360005 4.603849 15 H 3.047361 3.248999 5.244081 5.955066 5.157114 16 H 3.342594 2.658139 4.844341 5.890932 5.449677 17 S 2.543189 4.367536 5.797438 5.797427 4.367516 18 O 3.118665 4.634581 5.859779 5.859748 4.634521 19 O 3.751516 5.482229 7.114666 7.114663 5.482227 11 12 13 14 15 11 C 0.000000 12 H 1.105858 0.000000 13 H 1.106528 1.746780 0.000000 14 C 2.639302 3.628425 3.112503 0.000000 15 H 3.112510 4.190577 3.206640 1.106528 0.000000 16 H 3.628422 4.524883 4.190570 1.105858 1.746779 17 S 1.786806 2.447355 2.442838 1.786807 2.442837 18 O 2.639298 2.851193 3.574533 2.639307 3.574537 19 O 2.669997 3.226197 2.815994 2.669992 2.815982 16 17 18 19 16 H 0.000000 17 S 2.447355 0.000000 18 O 2.851201 1.445211 0.000000 19 O 3.226195 1.443909 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756164 0.7145258 0.6375612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1525616738 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940714548989E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201513 0.000002974 0.001013197 2 6 0.000447254 0.000040628 -0.000144428 3 6 0.000750012 -0.000012253 -0.001483752 4 6 0.000750142 0.000011367 -0.001484144 5 6 0.000447428 -0.000040641 -0.000144975 6 6 0.000201563 -0.000002200 0.001013106 7 1 0.000037064 0.000003434 -0.000013323 8 1 0.000071791 0.000004202 -0.000219435 9 1 0.000071805 -0.000004346 -0.000219499 10 1 0.000037090 -0.000003436 -0.000013406 11 6 0.000217687 0.000145536 0.001504365 12 1 0.000027487 -0.000040249 0.000194133 13 1 0.000038754 0.000096744 0.000156979 14 6 0.000217681 -0.000144386 0.001504169 15 1 0.000038775 -0.000096596 0.000157000 16 1 0.000027469 0.000040369 0.000194057 17 16 -0.001054188 -0.000000043 0.000216532 18 8 -0.003290298 -0.000000496 0.000159057 19 8 0.000760972 -0.000000606 -0.002389634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290298 RMS 0.000741403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541376 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.98763 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701850 -0.712251 -0.354398 2 6 0 1.879105 -1.412663 -0.118432 3 6 0 3.057577 -0.697145 0.147605 4 6 0 3.057505 0.697534 0.147162 5 6 0 1.878961 1.412761 -0.119342 6 6 0 0.701780 0.712077 -0.354868 7 1 0 1.885932 -2.500815 -0.113922 8 1 0 3.976041 -1.241259 0.365281 9 1 0 3.975911 1.241882 0.364498 10 1 0 1.885678 2.500916 -0.115532 11 6 0 -0.657412 1.320430 -0.474841 12 1 0 -0.755037 2.259932 0.100501 13 1 0 -0.898921 1.611055 -1.514988 14 6 0 -0.657285 -1.320816 -0.473941 15 1 0 -0.898777 -1.612182 -1.513884 16 1 0 -0.754811 -2.259931 0.102050 17 16 0 -1.691363 -0.000032 0.140695 18 8 0 -1.647312 0.000469 1.585215 19 8 0 -2.976062 -0.000325 -0.518717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390031 0.000000 3 C 2.408668 1.404115 0.000000 4 C 2.790728 2.431481 1.394679 0.000000 5 C 2.440598 2.825425 2.431481 1.404115 0.000000 6 C 1.424328 2.440598 2.790728 2.408668 1.390031 7 H 2.158435 1.088182 2.166651 3.416165 3.913586 8 H 3.393834 2.158819 1.089504 2.156433 3.417079 9 H 3.880067 3.417079 2.156433 1.089504 2.158819 10 H 3.432630 3.913586 3.416165 2.166650 1.088182 11 C 2.448243 3.745764 4.273078 3.817787 2.562830 12 H 3.341156 4.524886 4.825199 4.120527 2.775604 13 H 3.050768 4.337127 4.872975 4.387548 3.115090 14 C 1.493951 2.562829 3.817785 4.273075 3.745762 15 H 2.171703 3.115080 4.387548 4.872990 4.337149 16 H 2.173827 2.775606 4.120519 4.825183 4.524869 17 S 2.545553 3.848495 4.799838 4.799832 3.848483 18 O 3.128679 4.163529 4.968840 4.968822 4.163495 19 O 3.749784 5.072236 6.110184 6.110183 5.072235 6 7 8 9 10 6 C 0.000000 7 H 3.432630 0.000000 8 H 3.880067 2.486900 0.000000 9 H 3.393834 4.313314 2.483141 0.000000 10 H 2.158435 5.001731 4.313314 2.486900 0.000000 11 C 1.493952 4.604430 5.360685 4.709389 2.826651 12 H 2.173829 5.448431 5.891651 4.846441 2.660473 13 H 2.171701 5.160026 5.952845 5.237628 3.241038 14 C 2.448243 2.826652 4.709387 5.360681 4.604428 15 H 3.050784 3.241014 5.237623 5.952863 5.160054 16 H 3.341148 2.660487 4.846436 5.891630 5.448412 17 S 2.545549 4.372160 5.806078 5.806069 4.372141 18 O 3.128665 4.650516 5.886614 5.886586 4.650462 19 O 3.749785 5.482271 7.117099 7.117097 5.482270 11 12 13 14 15 11 C 0.000000 12 H 1.105989 0.000000 13 H 1.106660 1.746868 0.000000 14 C 2.641247 3.627850 3.120583 0.000000 15 H 3.120590 4.197638 3.223237 1.106659 0.000000 16 H 3.627848 4.519863 4.197632 1.105990 1.746868 17 S 1.786494 2.446582 2.442305 1.786495 2.442304 18 O 2.639324 2.847052 3.572861 2.639332 3.572865 19 O 2.668793 3.228799 2.811337 2.668788 2.811326 16 17 18 19 16 H 0.000000 17 S 2.446582 0.000000 18 O 2.847059 1.445191 0.000000 19 O 3.228797 1.444049 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783200 0.7128184 0.6358964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0574439875 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944461671451E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195800 0.000002612 0.000975433 2 6 0.000425702 0.000039783 -0.000144897 3 6 0.000705833 -0.000012273 -0.001435388 4 6 0.000705947 0.000011411 -0.001435740 5 6 0.000425851 -0.000039805 -0.000145384 6 6 0.000195845 -0.000001872 0.000975348 7 1 0.000035250 0.000003365 -0.000013426 8 1 0.000066670 0.000004153 -0.000211836 9 1 0.000066681 -0.000004292 -0.000211894 10 1 0.000035273 -0.000003368 -0.000013501 11 6 0.000210567 0.000141439 0.001468577 12 1 0.000027005 -0.000040834 0.000189505 13 1 0.000036989 0.000094499 0.000154876 14 6 0.000210564 -0.000140329 0.001468410 15 1 0.000037007 -0.000094357 0.000154899 16 1 0.000026988 0.000040951 0.000189433 17 16 -0.001000004 -0.000000034 0.000214148 18 8 -0.003186980 -0.000000464 0.000127614 19 8 0.000779014 -0.000000587 -0.002306178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186980 RMS 0.000717430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722891 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23191 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703111 -0.712161 -0.347473 2 6 0 1.882071 -1.412524 -0.119498 3 6 0 3.062623 -0.697157 0.137380 4 6 0 3.062552 0.697540 0.136935 5 6 0 1.881929 1.412622 -0.120411 6 6 0 0.703041 0.711993 -0.347943 7 1 0 1.888883 -2.500685 -0.115089 8 1 0 3.982802 -1.241306 0.347586 9 1 0 3.982674 1.241917 0.346798 10 1 0 1.888632 2.500786 -0.116705 11 6 0 -0.655852 1.321408 -0.464309 12 1 0 -0.752763 2.257327 0.117212 13 1 0 -0.895998 1.619454 -1.502809 14 6 0 -0.655724 -1.321786 -0.463410 15 1 0 -0.895852 -1.620569 -1.501702 16 1 0 -0.752539 -2.257315 0.118755 17 16 0 -1.693923 -0.000033 0.141228 18 8 0 -1.664369 0.000467 1.586101 19 8 0 -2.972023 -0.000328 -0.531178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390118 0.000000 3 C 2.408860 1.404080 0.000000 4 C 2.790855 2.431391 1.394698 0.000000 5 C 2.440465 2.825145 2.431391 1.404080 0.000000 6 C 1.424154 2.440465 2.790855 2.408860 1.390118 7 H 2.158443 1.088192 2.166592 3.416088 3.913316 8 H 3.394036 2.158832 1.089501 2.156469 3.417019 9 H 3.880202 3.417019 2.156469 1.089501 2.158832 10 H 3.432454 3.913316 3.416088 2.166591 1.088192 11 C 2.448639 3.746242 4.273604 3.818014 2.562599 12 H 3.339664 4.523957 4.825615 4.121887 2.776975 13 H 3.054240 4.338676 4.871098 4.382785 3.109772 14 C 1.493826 2.562599 3.818012 4.273602 3.746240 15 H 2.171205 3.109763 4.382785 4.871111 4.338695 16 H 2.173427 2.776977 4.121881 4.825600 4.523942 17 S 2.547886 3.853679 4.807362 4.807357 3.853669 18 O 3.138711 4.181250 4.992988 4.992973 4.181220 19 O 3.747941 5.072081 6.111424 6.111423 5.072081 6 7 8 9 10 6 C 0.000000 7 H 3.432455 0.000000 8 H 3.880202 2.486886 0.000000 9 H 3.394036 4.313278 2.483223 0.000000 10 H 2.158443 5.001472 4.313278 2.486886 0.000000 11 C 1.493826 4.605000 5.361323 4.709579 2.825979 12 H 2.173428 5.447104 5.892290 4.848518 2.662885 13 H 2.171204 5.163030 5.950681 5.231158 3.232985 14 C 2.448639 2.825979 4.709577 5.361319 4.604998 15 H 3.054254 3.232963 5.231154 5.950697 5.163055 16 H 3.339657 2.662897 4.848514 5.892271 5.447086 17 S 2.547882 4.376695 5.814512 5.814503 4.376679 18 O 3.138699 4.666413 5.913245 5.913220 4.666365 19 O 3.747943 5.482092 7.119119 7.119117 5.482091 11 12 13 14 15 11 C 0.000000 12 H 1.106121 0.000000 13 H 1.106790 1.746959 0.000000 14 C 2.643194 3.627201 3.128734 0.000000 15 H 3.128740 4.204692 3.240024 1.106790 0.000000 16 H 3.627198 4.514642 4.204686 1.106121 1.746959 17 S 1.786189 2.445819 2.441778 1.786190 2.441777 18 O 2.639352 2.842900 3.571118 2.639358 3.571121 19 O 2.667604 3.231490 2.806714 2.667599 2.806704 16 17 18 19 16 H 0.000000 17 S 2.445819 0.000000 18 O 2.842906 1.445176 0.000000 19 O 3.231488 1.444185 2.488540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809264 0.7111512 0.6342722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643732136 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948089127495E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190006 0.000002200 0.000938830 2 6 0.000404636 0.000038946 -0.000144773 3 6 0.000663474 -0.000012245 -0.001387963 4 6 0.000663574 0.000011407 -0.001388280 5 6 0.000404765 -0.000038974 -0.000145214 6 6 0.000190044 -0.000001494 0.000938755 7 1 0.000033477 0.000003298 -0.000013451 8 1 0.000061778 0.000004109 -0.000204431 9 1 0.000061787 -0.000004243 -0.000204484 10 1 0.000033496 -0.000003301 -0.000013519 11 6 0.000203465 0.000137283 0.001432580 12 1 0.000026491 -0.000041387 0.000184796 13 1 0.000035311 0.000092191 0.000152707 14 6 0.000203463 -0.000136210 0.001432439 15 1 0.000035329 -0.000092054 0.000152733 16 1 0.000026475 0.000041502 0.000184729 17 16 -0.000947863 -0.000000025 0.000211075 18 8 -0.003084299 -0.000000433 0.000097209 19 8 0.000794589 -0.000000568 -0.002223736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084299 RMS 0.000693849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916399 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.47619 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704371 -0.712071 -0.340585 2 6 0 1.884982 -1.412385 -0.120596 3 6 0 3.067528 -0.697171 0.127164 4 6 0 3.067458 0.697548 0.126717 5 6 0 1.884841 1.412483 -0.121512 6 6 0 0.704301 0.711908 -0.341056 7 1 0 1.891778 -2.500556 -0.116295 8 1 0 3.989351 -1.241351 0.329937 9 1 0 3.989224 1.241951 0.329144 10 1 0 1.891528 2.500657 -0.117917 11 6 0 -0.654291 1.322386 -0.453694 12 1 0 -0.750463 2.254618 0.134087 13 1 0 -0.893129 1.627946 -1.490449 14 6 0 -0.654164 -1.322756 -0.452796 15 1 0 -0.892981 -1.629049 -1.489339 16 1 0 -0.750240 -2.254595 0.135624 17 16 0 -1.696423 -0.000033 0.141769 18 8 0 -1.681426 0.000464 1.586854 19 8 0 -2.967771 -0.000331 -0.543602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390208 0.000000 3 C 2.409051 1.404042 0.000000 4 C 2.790981 2.431302 1.394718 0.000000 5 C 2.440334 2.824868 2.431302 1.404042 0.000000 6 C 1.423980 2.440334 2.790981 2.409051 1.390207 7 H 2.158453 1.088201 2.166532 3.416013 3.913048 8 H 3.394236 2.158843 1.089498 2.156505 3.416958 9 H 3.880336 3.416958 2.156505 1.089498 2.158843 10 H 3.432280 3.913048 3.416013 2.166532 1.088201 11 C 2.449035 3.746710 4.274102 3.818208 2.562353 12 H 3.338128 4.522979 4.825988 4.123232 2.778371 13 H 3.057756 4.340277 4.869255 4.378026 3.104436 14 C 1.493701 2.562353 3.818207 4.274100 3.746708 15 H 2.170718 3.104429 4.378026 4.869267 4.340295 16 H 2.173027 2.778373 4.123226 4.825975 4.522966 17 S 2.550191 3.858761 4.814712 4.814707 3.858752 18 O 3.148771 4.198904 5.016968 5.016954 4.198878 19 O 3.745986 5.071690 6.112312 6.112311 5.071690 6 7 8 9 10 6 C 0.000000 7 H 3.432280 0.000000 8 H 3.880336 2.486872 0.000000 9 H 3.394236 4.313242 2.483302 0.000000 10 H 2.158453 5.001213 4.313242 2.486872 0.000000 11 C 1.493701 4.605561 5.361925 4.709729 2.825290 12 H 2.173028 5.445715 5.892877 4.850585 2.665362 13 H 2.170717 5.166094 5.948553 5.224680 3.224869 14 C 2.449035 2.825290 4.709727 5.361922 4.605559 15 H 3.057768 3.224850 5.224676 5.948567 5.166117 16 H 3.338121 2.665374 4.850582 5.892860 5.445699 17 S 2.550188 4.381142 5.822741 5.822733 4.381128 18 O 3.148759 4.682265 5.939669 5.939647 4.682223 19 O 3.745988 5.481691 7.120727 7.120726 5.481691 11 12 13 14 15 11 C 0.000000 12 H 1.106251 0.000000 13 H 1.106919 1.747051 0.000000 14 C 2.645142 3.626473 3.136952 0.000000 15 H 3.136957 4.211733 3.256995 1.106919 0.000000 16 H 3.626471 4.509213 4.211728 1.106251 1.747051 17 S 1.785891 2.445066 2.441256 1.785892 2.441255 18 O 2.639379 2.838738 3.569300 2.639385 3.569303 19 O 2.666431 3.234271 2.802132 2.666427 2.802124 16 17 18 19 16 H 0.000000 17 S 2.445067 0.000000 18 O 2.838744 1.445163 0.000000 19 O 3.234269 1.444319 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834383 0.7095241 0.6326883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8733611689 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951598854823E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184132 0.000001781 0.000903286 2 6 0.000384142 0.000038118 -0.000144151 3 6 0.000622842 -0.000012226 -0.001341441 4 6 0.000622926 0.000011413 -0.001341728 5 6 0.000384254 -0.000038151 -0.000144542 6 6 0.000184164 -0.000001108 0.000903217 7 1 0.000031747 0.000003231 -0.000013411 8 1 0.000057105 0.000004068 -0.000197200 9 1 0.000057112 -0.000004197 -0.000197247 10 1 0.000031763 -0.000003235 -0.000013472 11 6 0.000196394 0.000133050 0.001396434 12 1 0.000025951 -0.000041907 0.000180013 13 1 0.000033711 0.000089820 0.000150482 14 6 0.000196391 -0.000132015 0.001396315 15 1 0.000033728 -0.000089690 0.000150510 16 1 0.000025937 0.000042019 0.000179952 17 16 -0.000897707 -0.000000015 0.000207424 18 8 -0.002982446 -0.000000405 0.000067926 19 8 0.000807853 -0.000000551 -0.002142365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982446 RMS 0.000670667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124548 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72047 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705630 -0.711982 -0.333732 2 6 0 1.887836 -1.412248 -0.121724 3 6 0 3.072293 -0.697185 0.116956 4 6 0 3.072223 0.697556 0.116507 5 6 0 1.887696 1.412345 -0.122643 6 6 0 0.705560 0.711824 -0.334203 7 1 0 1.894614 -2.500428 -0.117535 8 1 0 3.995691 -1.241395 0.312333 9 1 0 3.995565 1.241985 0.311536 10 1 0 1.894366 2.500529 -0.119162 11 6 0 -0.652732 1.323363 -0.442998 12 1 0 -0.748138 2.251803 0.151120 13 1 0 -0.890312 1.636525 -1.477908 14 6 0 -0.652604 -1.323725 -0.442101 15 1 0 -0.890162 -1.637618 -1.476795 16 1 0 -0.747916 -2.251768 0.152653 17 16 0 -1.698864 -0.000033 0.142317 18 8 0 -1.698479 0.000462 1.587472 19 8 0 -2.963306 -0.000334 -0.555984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390299 0.000000 3 C 2.409239 1.404001 0.000000 4 C 2.791106 2.431213 1.394741 0.000000 5 C 2.440205 2.824593 2.431213 1.404001 0.000000 6 C 1.423805 2.440205 2.791106 2.409239 1.390299 7 H 2.158464 1.088210 2.166471 3.415939 3.912783 8 H 3.394434 2.158853 1.089495 2.156542 3.416897 9 H 3.880468 3.416897 2.156542 1.089495 2.158853 10 H 3.432107 3.912783 3.415939 2.166471 1.088210 11 C 2.449431 3.747168 4.274573 3.818372 2.562092 12 H 3.336546 4.521954 4.826323 4.124565 2.779794 13 H 3.061315 4.341930 4.867446 4.373271 3.099085 14 C 1.493577 2.562092 3.818371 4.274571 3.747167 15 H 2.170241 3.099078 4.373272 4.867457 4.341946 16 H 2.172627 2.779796 4.124560 4.826311 4.521942 17 S 2.552466 3.863740 4.821888 4.821884 3.863733 18 O 3.158850 4.216486 5.040772 5.040761 4.216462 19 O 3.743918 5.071061 6.112847 6.112847 5.071061 6 7 8 9 10 6 C 0.000000 7 H 3.432107 0.000000 8 H 3.880468 2.486860 0.000000 9 H 3.394434 4.313207 2.483380 0.000000 10 H 2.158464 5.000957 4.313207 2.486860 0.000000 11 C 1.493577 4.606113 5.362494 4.709841 2.824587 12 H 2.172629 5.444265 5.893415 4.852647 2.667910 13 H 2.170240 5.169218 5.946462 5.218195 3.216694 14 C 2.449431 2.824588 4.709840 5.362491 4.606112 15 H 3.061327 3.216676 5.218192 5.946475 5.169238 16 H 3.336540 2.667920 4.852644 5.893400 5.444251 17 S 2.552463 4.385498 5.830767 5.830760 4.385485 18 O 3.158841 4.698065 5.965882 5.965863 4.698028 19 O 3.743919 5.481067 7.121926 7.121926 5.481067 11 12 13 14 15 11 C 0.000000 12 H 1.106382 0.000000 13 H 1.107047 1.747145 0.000000 14 C 2.647088 3.625664 3.145232 0.000000 15 H 3.145237 4.218753 3.274144 1.107047 0.000000 16 H 3.625662 4.503572 4.218748 1.106382 1.747145 17 S 1.785599 2.444325 2.440740 1.785600 2.440739 18 O 2.639406 2.834570 3.567407 2.639411 3.567409 19 O 2.665275 3.237142 2.797599 2.665272 2.797591 16 17 18 19 16 H 0.000000 17 S 2.444325 0.000000 18 O 2.834575 1.445155 0.000000 19 O 3.237140 1.444450 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858584 0.7079371 0.6311443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7844185563 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954992795019E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178179 0.000001411 0.000868725 2 6 0.000364280 0.000037298 -0.000143103 3 6 0.000583853 -0.000012253 -0.001295784 4 6 0.000583926 0.000011463 -0.001296035 5 6 0.000364375 -0.000037336 -0.000143448 6 6 0.000178210 -0.000000766 0.000868660 7 1 0.000030065 0.000003165 -0.000013320 8 1 0.000052643 0.000004029 -0.000190137 9 1 0.000052649 -0.000004154 -0.000190177 10 1 0.000030078 -0.000003170 -0.000013373 11 6 0.000189377 0.000128777 0.001360173 12 1 0.000025390 -0.000042391 0.000175167 13 1 0.000032182 0.000087391 0.000148201 14 6 0.000189378 -0.000127778 0.001360076 15 1 0.000032198 -0.000087264 0.000148230 16 1 0.000025377 0.000042500 0.000175108 17 16 -0.000849474 -0.000000012 0.000203338 18 8 -0.002881567 -0.000000377 0.000039857 19 8 0.000818879 -0.000000532 -0.002062157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881567 RMS 0.000647886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346288 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96476 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706886 -0.711892 -0.326914 2 6 0 1.890633 -1.412111 -0.122881 3 6 0 3.076917 -0.697201 0.106756 4 6 0 3.076847 0.697565 0.106305 5 6 0 1.890494 1.412208 -0.123803 6 6 0 0.706817 0.711739 -0.327386 7 1 0 1.897391 -2.500302 -0.118808 8 1 0 4.001822 -1.241439 0.294771 9 1 0 4.001697 1.242017 0.293971 10 1 0 1.897143 2.500402 -0.120440 11 6 0 -0.651174 1.324338 -0.432222 12 1 0 -0.745790 2.248880 0.168310 13 1 0 -0.887546 1.645191 -1.465187 14 6 0 -0.651046 -1.324693 -0.431326 15 1 0 -0.887395 -1.646272 -1.464070 16 1 0 -0.745568 -2.248834 0.169837 17 16 0 -1.701246 -0.000033 0.142872 18 8 0 -1.715522 0.000460 1.587951 19 8 0 -2.958628 -0.000338 -0.568322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390393 0.000000 3 C 2.409425 1.403959 0.000000 4 C 2.791230 2.431124 1.394766 0.000000 5 C 2.440078 2.824320 2.431124 1.403959 0.000000 6 C 1.423631 2.440078 2.791230 2.409426 1.390393 7 H 2.158476 1.088219 2.166411 3.415867 3.912519 8 H 3.394630 2.158861 1.089493 2.156579 3.416834 9 H 3.880598 3.416834 2.156579 1.089493 2.158861 10 H 3.431934 3.912519 3.415867 2.166411 1.088219 11 C 2.449826 3.747617 4.275018 3.818507 2.561819 12 H 3.334919 4.520882 4.826620 4.125891 2.781248 13 H 3.064917 4.343635 4.865673 4.368523 3.093719 14 C 1.493455 2.561818 3.818506 4.275016 3.747616 15 H 2.169775 3.093713 4.368524 4.865682 4.343649 16 H 2.172229 2.781249 4.125886 4.826610 4.520871 17 S 2.554710 3.868616 4.828891 4.828888 3.868609 18 O 3.168945 4.233988 5.064399 5.064388 4.233967 19 O 3.741735 5.070193 6.113031 6.113031 5.070194 6 7 8 9 10 6 C 0.000000 7 H 3.431935 0.000000 8 H 3.880598 2.486848 0.000000 9 H 3.394630 4.313171 2.483456 0.000000 10 H 2.158476 5.000704 4.313171 2.486848 0.000000 11 C 1.493455 4.606656 5.363031 4.709919 2.823872 12 H 2.172230 5.442753 5.893907 4.854709 2.670531 13 H 2.169774 5.172399 5.944409 5.211707 3.208462 14 C 2.449826 2.823872 4.709918 5.363029 4.606655 15 H 3.064927 3.208446 5.211704 5.944421 5.172417 16 H 3.334913 2.670540 4.854706 5.893894 5.442741 17 S 2.554708 4.389762 5.838592 5.838586 4.389751 18 O 3.168936 4.713806 5.991882 5.991865 4.713773 19 O 3.741736 5.480219 7.122719 7.122719 5.480220 11 12 13 14 15 11 C 0.000000 12 H 1.106511 0.000000 13 H 1.107174 1.747240 0.000000 14 C 2.649031 3.624770 3.153571 0.000000 15 H 3.153575 4.225746 3.291463 1.107174 0.000000 16 H 3.624768 4.497714 4.225741 1.106512 1.747240 17 S 1.785314 2.443594 2.440230 1.785314 2.440230 18 O 2.639430 2.830398 3.565436 2.639435 3.565438 19 O 2.664139 3.240102 2.793119 2.664136 2.793112 16 17 18 19 16 H 0.000000 17 S 2.443594 0.000000 18 O 2.830402 1.445149 0.000000 19 O 3.240100 1.444578 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881889 0.7063900 0.6296399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6975524895 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958272892843E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172263 0.000000926 0.000835105 2 6 0.000344881 0.000036486 -0.000141729 3 6 0.000546548 -0.000012170 -0.001250935 4 6 0.000546611 0.000011404 -0.001251161 5 6 0.000344961 -0.000036528 -0.000142032 6 6 0.000172289 -0.000000311 0.000835050 7 1 0.000028431 0.000003100 -0.000013188 8 1 0.000048385 0.000003993 -0.000183231 9 1 0.000048390 -0.000004113 -0.000183267 10 1 0.000028443 -0.000003105 -0.000013235 11 6 0.000182421 0.000124452 0.001323846 12 1 0.000024812 -0.000042840 0.000170261 13 1 0.000030721 0.000084909 0.000145871 14 6 0.000182423 -0.000123487 0.001323767 15 1 0.000030735 -0.000084787 0.000145901 16 1 0.000024800 0.000042947 0.000170206 17 16 -0.000803103 -0.000000005 0.000198902 18 8 -0.002781784 -0.000000353 0.000013036 19 8 0.000827774 -0.000000516 -0.001983165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781784 RMS 0.000625509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583296 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.20904 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708139 -0.711802 -0.320129 2 6 0 1.893371 -1.411977 -0.124065 3 6 0 3.081401 -0.697217 0.096565 4 6 0 3.081332 0.697575 0.096112 5 6 0 1.893232 1.412073 -0.124989 6 6 0 0.708070 0.711654 -0.320602 7 1 0 1.900106 -2.500176 -0.120111 8 1 0 4.007747 -1.241482 0.277252 9 1 0 4.007623 1.242049 0.276448 10 1 0 1.899860 2.500276 -0.121748 11 6 0 -0.649617 1.325311 -0.421368 12 1 0 -0.743419 2.245846 0.185650 13 1 0 -0.884831 1.653938 -1.452286 14 6 0 -0.649490 -1.325658 -0.420472 15 1 0 -0.884678 -1.655008 -1.451165 16 1 0 -0.743199 -2.245788 0.187173 17 16 0 -1.703569 -0.000033 0.143432 18 8 0 -1.732552 0.000458 1.588289 19 8 0 -2.953739 -0.000341 -0.580613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390489 0.000000 3 C 2.409610 1.403914 0.000000 4 C 2.791352 2.431036 1.394792 0.000000 5 C 2.439953 2.824050 2.431036 1.403914 0.000000 6 C 1.423457 2.439953 2.791352 2.409610 1.390489 7 H 2.158489 1.088228 2.166349 3.415796 3.912259 8 H 3.394825 2.158867 1.089490 2.156617 3.416771 9 H 3.880726 3.416771 2.156617 1.089490 2.158867 10 H 3.431764 3.912259 3.415796 2.166349 1.088228 11 C 2.450221 3.748056 4.275438 3.818615 2.561533 12 H 3.333244 4.519762 4.826884 4.127212 2.782733 13 H 3.068560 4.345389 4.863935 4.363784 3.088341 14 C 1.493333 2.561533 3.818614 4.275437 3.748055 15 H 2.169319 3.088335 4.363785 4.863944 4.345402 16 H 2.171831 2.782735 4.127208 4.826874 4.519753 17 S 2.556921 3.873386 4.835722 4.835719 3.873380 18 O 3.179049 4.251405 5.087842 5.087833 4.251387 19 O 3.739436 5.069086 6.112865 6.112865 5.069086 6 7 8 9 10 6 C 0.000000 7 H 3.431764 0.000000 8 H 3.880726 2.486837 0.000000 9 H 3.394825 4.313136 2.483531 0.000000 10 H 2.158489 5.000453 4.313136 2.486837 0.000000 11 C 1.493333 4.607190 5.363538 4.709965 2.823146 12 H 2.171833 5.441180 5.894355 4.856774 2.673229 13 H 2.169318 5.175638 5.942396 5.205217 3.200176 14 C 2.450221 2.823146 4.709964 5.363536 4.607189 15 H 3.068568 3.200162 5.205214 5.942407 5.175654 16 H 3.333239 2.673237 4.856772 5.894344 5.441169 17 S 2.556918 4.393933 5.846216 5.846211 4.393924 18 O 3.179041 4.729483 6.017663 6.017648 4.729454 19 O 3.739437 5.479147 7.123107 7.123107 5.479148 11 12 13 14 15 11 C 0.000000 12 H 1.106641 0.000000 13 H 1.107300 1.747337 0.000000 14 C 2.650969 3.623789 3.161964 0.000000 15 H 3.161968 4.232704 3.308946 1.107300 0.000000 16 H 3.623787 4.491635 4.232700 1.106641 1.747337 17 S 1.785035 2.442876 2.439727 1.785036 2.439727 18 O 2.639452 2.826225 3.563387 2.639456 3.563389 19 O 2.663022 3.243151 2.788697 2.663020 2.788691 16 17 18 19 16 H 0.000000 17 S 2.442876 0.000000 18 O 2.826229 1.445147 0.000000 19 O 3.243149 1.444703 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904320 0.7048825 0.6281750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6127693339 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961441095164E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166320 0.000000468 0.000802371 2 6 0.000326104 0.000035684 -0.000140049 3 6 0.000510802 -0.000012113 -0.001206901 4 6 0.000510856 0.000011369 -0.001207102 5 6 0.000326170 -0.000035729 -0.000140313 6 6 0.000166344 0.000000119 0.000802320 7 1 0.000026847 0.000003036 -0.000013021 8 1 0.000044325 0.000003957 -0.000176475 9 1 0.000044329 -0.000004074 -0.000176505 10 1 0.000026857 -0.000003041 -0.000013062 11 6 0.000175539 0.000120096 0.001287490 12 1 0.000024219 -0.000043251 0.000165305 13 1 0.000029322 0.000082378 0.000143492 14 6 0.000175541 -0.000119163 0.001287426 15 1 0.000029336 -0.000082261 0.000143523 16 1 0.000024208 0.000043355 0.000165253 17 16 -0.000758543 0.000000001 0.000194191 18 8 -0.002683192 -0.000000331 -0.000012495 19 8 0.000834617 -0.000000500 -0.001905448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683192 RMS 0.000603540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836200 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45332 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709388 -0.711713 -0.313378 2 6 0 1.896050 -1.411843 -0.125276 3 6 0 3.085747 -0.697234 0.086382 4 6 0 3.085678 0.697586 0.085927 5 6 0 1.895912 1.411940 -0.126202 6 6 0 0.709320 0.711570 -0.313850 7 1 0 1.902760 -2.500053 -0.121442 8 1 0 4.013468 -1.241524 0.259774 9 1 0 4.013345 1.242080 0.258967 10 1 0 1.902515 2.500152 -0.123083 11 6 0 -0.648063 1.326280 -0.410436 12 1 0 -0.741027 2.242699 0.203137 13 1 0 -0.882165 1.662763 -1.439204 14 6 0 -0.647936 -1.326619 -0.409540 15 1 0 -0.882010 -1.663823 -1.438079 16 1 0 -0.740808 -2.242630 0.204656 17 16 0 -1.705833 -0.000033 0.143998 18 8 0 -1.749566 0.000456 1.588485 19 8 0 -2.948639 -0.000344 -0.592854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390586 0.000000 3 C 2.409791 1.403867 0.000000 4 C 2.791472 2.430949 1.394819 0.000000 5 C 2.439830 2.823783 2.430949 1.403867 0.000000 6 C 1.423283 2.439830 2.791472 2.409792 1.390586 7 H 2.158502 1.088237 2.166288 3.415726 3.912001 8 H 3.395017 2.158873 1.089488 2.156655 3.416707 9 H 3.880852 3.416707 2.156655 1.089488 2.158873 10 H 3.431594 3.912001 3.415726 2.166288 1.088237 11 C 2.450615 3.748486 4.275836 3.818698 2.561237 12 H 3.331523 4.518596 4.827114 4.128533 2.784254 13 H 3.072241 4.347193 4.862234 4.359056 3.082952 14 C 1.493213 2.561237 3.818698 4.275835 3.748486 15 H 2.168874 3.082948 4.359056 4.862242 4.347204 16 H 2.171436 2.784256 4.128530 4.827106 4.518588 17 S 2.559097 3.878051 4.842380 4.842377 3.878046 18 O 3.189157 4.268732 5.111099 5.111091 4.268717 19 O 3.737020 5.067738 6.112350 6.112350 5.067739 6 7 8 9 10 6 C 0.000000 7 H 3.431594 0.000000 8 H 3.880852 2.486827 0.000000 9 H 3.395017 4.313100 2.483604 0.000000 10 H 2.158502 5.000205 4.313100 2.486827 0.000000 11 C 1.493213 4.607715 5.364016 4.709981 2.822410 12 H 2.171437 5.439545 5.894764 4.858849 2.676008 13 H 2.168874 5.178932 5.940423 5.198728 3.191839 14 C 2.450615 2.822410 4.709980 5.364015 4.607715 15 H 3.072249 3.191827 5.198726 5.940433 5.178946 16 H 3.331518 2.676015 4.858847 5.894754 5.439535 17 S 2.559095 4.398011 5.853640 5.853636 4.398003 18 O 3.189150 4.745090 6.043223 6.043210 4.745064 19 O 3.737021 5.477850 7.123091 7.123091 5.477852 11 12 13 14 15 11 C 0.000000 12 H 1.106769 0.000000 13 H 1.107424 1.747436 0.000000 14 C 2.652899 3.622716 3.170406 0.000000 15 H 3.170410 4.239620 3.326586 1.107424 0.000000 16 H 3.622714 4.485329 4.239617 1.106769 1.747436 17 S 1.784763 2.442170 2.439231 1.784764 2.439231 18 O 2.639470 2.822054 3.561257 2.639473 3.561258 19 O 2.661927 3.246289 2.784340 2.661924 2.784334 16 17 18 19 16 H 0.000000 17 S 2.442170 0.000000 18 O 2.822057 1.445149 0.000000 19 O 3.246288 1.444824 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925896 0.7034147 0.6267491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5300743365 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964499349683E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160390 0.000000002 0.000770490 2 6 0.000307910 0.000034891 -0.000138111 3 6 0.000476593 -0.000012043 -0.001163664 4 6 0.000476638 0.000011324 -0.001163838 5 6 0.000307967 -0.000034939 -0.000138343 6 6 0.000160408 0.000000559 0.000770445 7 1 0.000025313 0.000002973 -0.000012825 8 1 0.000040457 0.000003924 -0.000169863 9 1 0.000040460 -0.000004036 -0.000169890 10 1 0.000025322 -0.000002978 -0.000012861 11 6 0.000168737 0.000115713 0.001251142 12 1 0.000023615 -0.000043623 0.000160305 13 1 0.000027983 0.000079803 0.000141069 14 6 0.000168739 -0.000114814 0.001251092 15 1 0.000027996 -0.000079691 0.000141101 16 1 0.000023604 0.000043724 0.000160255 17 16 -0.000715746 0.000000005 0.000189264 18 8 -0.002585875 -0.000000310 -0.000036714 19 8 0.000839490 -0.000000484 -0.001829054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585875 RMS 0.000581978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106138 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.69760 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710632 -0.711624 -0.306658 2 6 0 1.898668 -1.411712 -0.126511 3 6 0 3.089953 -0.697251 0.076207 4 6 0 3.089885 0.697597 0.075751 5 6 0 1.898530 1.411808 -0.127440 6 6 0 0.710564 0.711486 -0.307131 7 1 0 1.905351 -2.499930 -0.122800 8 1 0 4.018986 -1.241565 0.242338 9 1 0 4.018863 1.242110 0.241528 10 1 0 1.905107 2.500029 -0.124444 11 6 0 -0.646512 1.327244 -0.399428 12 1 0 -0.738616 2.239436 0.220768 13 1 0 -0.879547 1.671663 -1.425942 14 6 0 -0.646385 -1.327575 -0.398533 15 1 0 -0.879392 -1.672712 -1.424812 16 1 0 -0.738397 -2.239355 0.222281 17 16 0 -1.708038 -0.000033 0.144567 18 8 0 -1.766559 0.000454 1.588536 19 8 0 -2.943328 -0.000347 -0.605043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390685 0.000000 3 C 2.409971 1.403819 0.000000 4 C 2.791591 2.430862 1.394848 0.000000 5 C 2.439710 2.823519 2.430862 1.403819 0.000000 6 C 1.423111 2.439710 2.791591 2.409971 1.390685 7 H 2.158517 1.088245 2.166227 3.415658 3.911746 8 H 3.395208 2.158876 1.089485 2.156693 3.416643 9 H 3.880976 3.416643 2.156693 1.089485 2.158876 10 H 3.431427 3.911747 3.415658 2.166227 1.088245 11 C 2.451007 3.748907 4.276212 3.818758 2.560931 12 H 3.329753 4.517383 4.827315 4.129856 2.785813 13 H 3.075960 4.349046 4.860570 4.354340 3.077555 14 C 1.493095 2.560931 3.818758 4.276211 3.748907 15 H 2.168440 3.077551 4.354340 4.860577 4.349056 16 H 2.171042 2.785815 4.129853 4.827308 4.517375 17 S 2.561237 3.882608 4.848866 4.848864 3.882604 18 O 3.199264 4.285964 5.134164 5.134157 4.285950 19 O 3.734485 5.066149 6.111486 6.111486 5.066150 6 7 8 9 10 6 C 0.000000 7 H 3.431427 0.000000 8 H 3.880976 2.486818 0.000000 9 H 3.395208 4.313065 2.483675 0.000000 10 H 2.158517 4.999959 4.313065 2.486818 0.000000 11 C 1.493095 4.608231 5.364468 4.709968 2.821666 12 H 2.171043 5.437848 5.895134 4.860936 2.678871 13 H 2.168440 5.182280 5.938491 5.192244 3.183455 14 C 2.451007 2.821666 4.709968 5.364466 4.608231 15 H 3.075966 3.183444 5.192242 5.938500 5.182293 16 H 3.329749 2.678878 4.860934 5.895125 5.437839 17 S 2.561235 4.401994 5.860867 5.860863 4.401987 18 O 3.199259 4.760621 6.068557 6.068546 4.760599 19 O 3.734486 5.476328 7.122674 7.122675 5.476329 11 12 13 14 15 11 C 0.000000 12 H 1.106896 0.000000 13 H 1.107547 1.747536 0.000000 14 C 2.654820 3.621548 3.178894 0.000000 15 H 3.178897 4.246487 3.344376 1.107547 0.000000 16 H 3.621546 4.478791 4.246484 1.106897 1.747536 17 S 1.784498 2.441476 2.438742 1.784498 2.438742 18 O 2.639484 2.817889 3.559046 2.639488 3.559047 19 O 2.660853 3.249515 2.780052 2.660851 2.780047 16 17 18 19 16 H 0.000000 17 S 2.441476 0.000000 18 O 2.817892 1.445154 0.000000 19 O 3.249514 1.444942 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946636 0.7019864 0.6253621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4494719622 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967449602994E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154483 -0.000000470 0.000739434 2 6 0.000290305 0.000034109 -0.000135951 3 6 0.000443877 -0.000011967 -0.001121209 4 6 0.000443915 0.000011270 -0.001121364 5 6 0.000290353 -0.000034159 -0.000136150 6 6 0.000154499 0.000001006 0.000739394 7 1 0.000023831 0.000002911 -0.000012604 8 1 0.000036773 0.000003891 -0.000163394 9 1 0.000036776 -0.000003999 -0.000163417 10 1 0.000023838 -0.000002916 -0.000012636 11 6 0.000162022 0.000111319 0.001214834 12 1 0.000023000 -0.000043956 0.000155267 13 1 0.000026702 0.000077189 0.000138605 14 6 0.000162027 -0.000110451 0.001214797 15 1 0.000026714 -0.000077080 0.000138637 16 1 0.000022990 0.000044054 0.000155220 17 16 -0.000674671 0.000000009 0.000184165 18 8 -0.002489900 -0.000000291 -0.000059605 19 8 0.000842467 -0.000000469 -0.001754021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489900 RMS 0.000560823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394429 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94188 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711870 -0.711536 -0.299971 2 6 0 1.901224 -1.411582 -0.127772 3 6 0 3.094021 -0.697269 0.066042 4 6 0 3.093953 0.697609 0.065585 5 6 0 1.901087 1.411677 -0.128702 6 6 0 0.711802 0.711403 -0.300444 7 1 0 1.907878 -2.499810 -0.124183 8 1 0 4.024302 -1.241605 0.224943 9 1 0 4.024180 1.242139 0.224130 10 1 0 1.907635 2.499908 -0.125831 11 6 0 -0.644965 1.328203 -0.388346 12 1 0 -0.736185 2.236055 0.238537 13 1 0 -0.876978 1.680635 -1.412499 14 6 0 -0.644837 -1.328526 -0.387451 15 1 0 -0.876821 -1.681673 -1.411365 16 1 0 -0.735967 -2.235963 0.240046 17 16 0 -1.710184 -0.000033 0.145141 18 8 0 -1.783529 0.000452 1.588440 19 8 0 -2.937808 -0.000351 -0.617177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390784 0.000000 3 C 2.410148 1.403770 0.000000 4 C 2.791709 2.430776 1.394878 0.000000 5 C 2.439591 2.823259 2.430776 1.403770 0.000000 6 C 1.422939 2.439591 2.791709 2.410148 1.390784 7 H 2.158531 1.088254 2.166165 3.415592 3.911495 8 H 3.395395 2.158879 1.089483 2.156732 3.416579 9 H 3.881098 3.416579 2.156732 1.089483 2.158879 10 H 3.431261 3.911495 3.415592 2.166165 1.088254 11 C 2.451397 3.749319 4.276566 3.818796 2.560617 12 H 3.327935 4.516123 4.827487 4.131185 2.787412 13 H 3.079714 4.350946 4.858944 4.349639 3.072152 14 C 1.492978 2.560617 3.818796 4.276565 3.749319 15 H 2.168017 3.072148 4.349640 4.858951 4.350955 16 H 2.170651 2.787413 4.131182 4.827480 4.516117 17 S 2.563339 3.887058 4.855181 4.855179 3.887054 18 O 3.209367 4.303095 5.157034 5.157028 4.303083 19 O 3.731830 5.064319 6.110274 6.110274 5.064320 6 7 8 9 10 6 C 0.000000 7 H 3.431261 0.000000 8 H 3.881098 2.486809 0.000000 9 H 3.395395 4.313031 2.483744 0.000000 10 H 2.158531 4.999718 4.313031 2.486809 0.000000 11 C 1.492978 4.608738 5.364893 4.709930 2.820917 12 H 2.170652 5.436088 5.895468 4.863039 2.681821 13 H 2.168017 5.185682 5.936601 5.185767 3.175026 14 C 2.451397 2.820917 4.709930 5.364892 4.608737 15 H 3.079720 3.175017 5.185765 5.936609 5.185692 16 H 3.327931 2.681827 4.863038 5.895460 5.436080 17 S 2.563338 4.405881 5.867895 5.867892 4.405876 18 O 3.209362 4.776073 6.093663 6.093653 4.776054 19 O 3.731831 5.474579 7.121857 7.121857 5.474580 11 12 13 14 15 11 C 0.000000 12 H 1.107023 0.000000 13 H 1.107668 1.747637 0.000000 14 C 2.656728 3.620282 3.187422 0.000000 15 H 3.187424 4.253298 3.362307 1.107668 0.000000 16 H 3.620281 4.472018 4.253296 1.107023 1.747637 17 S 1.784239 2.440796 2.438261 1.784240 2.438261 18 O 2.639495 2.813732 3.556752 2.639498 3.556753 19 O 2.659802 3.252830 2.775837 2.659800 2.775832 16 17 18 19 16 H 0.000000 17 S 2.440796 0.000000 18 O 2.813735 1.445161 0.000000 19 O 3.252829 1.445057 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966559 0.7005973 0.6240138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3709660512 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970293798732E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148613 -0.000000948 0.000709182 2 6 0.000273284 0.000033337 -0.000133591 3 6 0.000412618 -0.000011878 -0.001079535 4 6 0.000412650 0.000011205 -0.001079671 5 6 0.000273323 -0.000033391 -0.000133764 6 6 0.000148628 0.000001460 0.000709145 7 1 0.000022400 0.000002849 -0.000012364 8 1 0.000033271 0.000003859 -0.000157063 9 1 0.000033272 -0.000003963 -0.000157083 10 1 0.000022406 -0.000002854 -0.000012391 11 6 0.000155404 0.000106922 0.001178596 12 1 0.000022378 -0.000044247 0.000150197 13 1 0.000025475 0.000074540 0.000136100 14 6 0.000155408 -0.000106084 0.001178570 15 1 0.000025487 -0.000074435 0.000136133 16 1 0.000022368 0.000044343 0.000150153 17 16 -0.000635277 0.000000013 0.000178933 18 8 -0.002395327 -0.000000274 -0.000081164 19 8 0.000843619 -0.000000452 -0.001680384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395327 RMS 0.000540076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702139 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.18617 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713101 -0.711449 -0.293315 2 6 0 1.903718 -1.411454 -0.129055 3 6 0 3.097951 -0.697288 0.055886 4 6 0 3.097883 0.697621 0.055428 5 6 0 1.903581 1.411549 -0.129988 6 6 0 0.713032 0.711320 -0.293788 7 1 0 1.910341 -2.499691 -0.125590 8 1 0 4.029418 -1.241644 0.207589 9 1 0 4.029296 1.242167 0.206774 10 1 0 1.910098 2.499788 -0.127241 11 6 0 -0.643420 1.329154 -0.377191 12 1 0 -0.733736 2.232554 0.256440 13 1 0 -0.874456 1.689673 -1.398876 14 6 0 -0.643293 -1.329469 -0.376296 15 1 0 -0.874297 -1.690701 -1.397736 16 1 0 -0.733519 -2.232450 0.257945 17 16 0 -1.712271 -0.000033 0.145718 18 8 0 -1.800472 0.000451 1.588196 19 8 0 -2.932078 -0.000354 -0.629253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390884 0.000000 3 C 2.410322 1.403719 0.000000 4 C 2.791824 2.430691 1.394909 0.000000 5 C 2.439475 2.823003 2.430691 1.403719 0.000000 6 C 1.422769 2.439475 2.791824 2.410322 1.390884 7 H 2.158547 1.088262 2.166104 3.415527 3.911248 8 H 3.395580 2.158880 1.089480 2.156770 3.416514 9 H 3.881218 3.416514 2.156770 1.089480 2.158880 10 H 3.431097 3.911248 3.415527 2.166104 1.088262 11 C 2.451784 3.749722 4.276901 3.818814 2.560296 12 H 3.326067 4.514817 4.827631 4.132521 2.789054 13 H 3.083503 4.352894 4.857358 4.344955 3.066744 14 C 1.492863 2.560296 3.818814 4.276900 3.749722 15 H 2.167606 3.066741 4.344956 4.857364 4.352901 16 H 2.170263 2.789055 4.132519 4.827626 4.514811 17 S 2.565402 3.891399 4.861323 4.861322 3.891396 18 O 3.219461 4.320122 5.179706 5.179701 4.320111 19 O 3.729054 5.062246 6.108714 6.108714 5.062247 6 7 8 9 10 6 C 0.000000 7 H 3.431097 0.000000 8 H 3.881218 2.486800 0.000000 9 H 3.395580 4.312996 2.483811 0.000000 10 H 2.158547 4.999479 4.312996 2.486800 0.000000 11 C 1.492863 4.609235 5.365294 4.709869 2.820163 12 H 2.170264 5.434265 5.895767 4.865163 2.684863 13 H 2.167605 5.189134 5.934755 5.179301 3.166557 14 C 2.451784 2.820163 4.709868 5.365293 4.609235 15 H 3.083508 3.166549 5.179299 5.934762 5.189144 16 H 3.326064 2.684868 4.865162 5.895761 5.434258 17 S 2.565401 4.409672 5.874726 5.874724 4.409668 18 O 3.219457 4.791440 6.118536 6.118528 4.791424 19 O 3.729055 5.472603 7.120641 7.120642 5.472605 11 12 13 14 15 11 C 0.000000 12 H 1.107148 0.000000 13 H 1.107787 1.747739 0.000000 14 C 2.658623 3.618915 3.195986 0.000000 15 H 3.195988 4.260045 3.380374 1.107787 0.000000 16 H 3.618914 4.465004 4.260043 1.107148 1.747739 17 S 1.783987 2.440130 2.437788 1.783988 2.437787 18 O 2.639501 2.809588 3.554374 2.639503 3.554375 19 O 2.658775 3.256231 2.771700 2.658773 2.771696 16 17 18 19 16 H 0.000000 17 S 2.440130 0.000000 18 O 2.809590 1.445172 0.000000 19 O 3.256230 1.445168 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985681 0.6992475 0.6227039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2945603090 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973033875160E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142804 -0.000001449 0.000679714 2 6 0.000256820 0.000032574 -0.000131062 3 6 0.000382793 -0.000011754 -0.001038635 4 6 0.000382819 0.000011103 -0.001038756 5 6 0.000256853 -0.000032627 -0.000131207 6 6 0.000142816 0.000001937 0.000679683 7 1 0.000021018 0.000002789 -0.000012104 8 1 0.000029948 0.000003826 -0.000150868 9 1 0.000029949 -0.000003926 -0.000150884 10 1 0.000021023 -0.000002795 -0.000012128 11 6 0.000148888 0.000102532 0.001142458 12 1 0.000021749 -0.000044496 0.000145100 13 1 0.000024304 0.000071859 0.000133559 14 6 0.000148892 -0.000101724 0.001142442 15 1 0.000024314 -0.000071758 0.000133592 16 1 0.000021740 0.000044588 0.000145057 17 16 -0.000597559 0.000000015 0.000173585 18 8 -0.002302203 -0.000000259 -0.000101384 19 8 0.000843030 -0.000000436 -0.001608161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302203 RMS 0.000519736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030623 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43045 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714324 -0.711362 -0.286689 2 6 0 1.906149 -1.411328 -0.130362 3 6 0 3.101743 -0.697307 0.045740 4 6 0 3.101675 0.697634 0.045281 5 6 0 1.906012 1.411422 -0.131296 6 6 0 0.714256 0.711238 -0.287163 7 1 0 1.912738 -2.499574 -0.127020 8 1 0 4.034334 -1.241682 0.190276 9 1 0 4.034214 1.242194 0.189460 10 1 0 1.912496 2.499671 -0.128674 11 6 0 -0.641880 1.330097 -0.365963 12 1 0 -0.731270 2.228931 0.274474 13 1 0 -0.871980 1.698775 -1.385071 14 6 0 -0.641753 -1.330404 -0.365069 15 1 0 -0.871821 -1.699792 -1.383927 16 1 0 -0.731054 -2.228815 0.275975 17 16 0 -1.714298 -0.000033 0.146298 18 8 0 -1.817384 0.000449 1.587803 19 8 0 -2.926140 -0.000357 -0.641269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390984 0.000000 3 C 2.410493 1.403668 0.000000 4 C 2.791938 2.430608 1.394941 0.000000 5 C 2.439361 2.822751 2.430608 1.403668 0.000000 6 C 1.422600 2.439361 2.791938 2.410493 1.390984 7 H 2.158562 1.088271 2.166043 3.415464 3.911004 8 H 3.395763 2.158880 1.089478 2.156809 3.416450 9 H 3.881336 3.416450 2.156809 1.089478 2.158880 10 H 3.430935 3.911004 3.415464 2.166043 1.088271 11 C 2.452169 3.750116 4.277216 3.818814 2.559969 12 H 3.324150 4.513464 4.827751 4.133869 2.790740 13 H 3.087324 4.354887 4.855812 4.340291 3.061334 14 C 1.492749 2.559969 3.818813 4.277216 3.750116 15 H 2.167205 3.061331 4.340291 4.855816 4.354893 16 H 2.169878 2.790741 4.133867 4.827746 4.513459 17 S 2.567425 3.895630 4.867294 4.867293 3.895627 18 O 3.229542 4.337038 5.202175 5.202171 4.337030 19 O 3.726156 5.059929 6.106807 6.106808 5.059930 6 7 8 9 10 6 C 0.000000 7 H 3.430935 0.000000 8 H 3.881336 2.486793 0.000000 9 H 3.395763 4.312962 2.483876 0.000000 10 H 2.158562 4.999244 4.312962 2.486793 0.000000 11 C 1.492749 4.609723 5.365672 4.709785 2.819406 12 H 2.169879 5.432378 5.896035 4.867311 2.687997 13 H 2.167205 5.192637 5.932953 5.172848 3.158050 14 C 2.452169 2.819406 4.709785 5.365671 4.609723 15 H 3.087328 3.158043 5.172846 5.932959 5.192646 16 H 3.324147 2.688002 4.867310 5.896030 5.432373 17 S 2.567424 4.413366 5.881361 5.881359 4.413362 18 O 3.229538 4.806718 6.143173 6.143166 4.806704 19 O 3.726156 5.470400 7.119028 7.119029 5.470402 11 12 13 14 15 11 C 0.000000 12 H 1.107273 0.000000 13 H 1.107904 1.747843 0.000000 14 C 2.660501 3.617443 3.204581 0.000000 15 H 3.204583 4.266722 3.398567 1.107904 0.000000 16 H 3.617442 4.457746 4.266720 1.107273 1.747843 17 S 1.783742 2.439478 2.437322 1.783743 2.437322 18 O 2.639503 2.805460 3.551912 2.639505 3.551913 19 O 2.657771 3.259719 2.767646 2.657769 2.767643 16 17 18 19 16 H 0.000000 17 S 2.439478 0.000000 18 O 2.805462 1.445186 0.000000 19 O 3.259718 1.445276 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004021 0.6979368 0.6214322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2202571129 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975671762850E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137039 -0.000001930 0.000651017 2 6 0.000240973 0.000031827 -0.000128367 3 6 0.000354332 -0.000011652 -0.000998513 4 6 0.000354355 0.000011024 -0.000998616 5 6 0.000240999 -0.000031883 -0.000128492 6 6 0.000137050 0.000002396 0.000650991 7 1 0.000019690 0.000002730 -0.000011831 8 1 0.000026788 0.000003796 -0.000144809 9 1 0.000026789 -0.000003892 -0.000144823 10 1 0.000019694 -0.000002735 -0.000011851 11 6 0.000142473 0.000098156 0.001106440 12 1 0.000021115 -0.000044701 0.000139985 13 1 0.000023182 0.000069151 0.000130981 14 6 0.000142478 -0.000097378 0.001106432 15 1 0.000023191 -0.000069053 0.000131014 16 1 0.000021107 0.000044791 0.000139944 17 16 -0.000561405 0.000000017 0.000168168 18 8 -0.002210578 -0.000000245 -0.000120278 19 8 0.000840726 -0.000000420 -0.001537394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210578 RMS 0.000499800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382089 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67473 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715538 -0.711277 -0.280095 2 6 0 1.908515 -1.411204 -0.131691 3 6 0 3.105397 -0.697327 0.035605 4 6 0 3.105329 0.697647 0.035144 5 6 0 1.908379 1.411298 -0.132626 6 6 0 0.715470 0.711157 -0.280569 7 1 0 1.915069 -2.499459 -0.128472 8 1 0 4.039054 -1.241719 0.173005 9 1 0 4.038933 1.242221 0.172187 10 1 0 1.914828 2.499555 -0.130128 11 6 0 -0.640345 1.331031 -0.354665 12 1 0 -0.728788 2.225183 0.292633 13 1 0 -0.869551 1.707937 -1.371087 14 6 0 -0.640217 -1.331330 -0.353771 15 1 0 -0.869390 -1.708943 -1.369937 16 1 0 -0.728573 -2.225055 0.294130 17 16 0 -1.716267 -0.000033 0.146880 18 8 0 -1.834263 0.000447 1.587258 19 8 0 -2.919994 -0.000360 -0.653223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391085 0.000000 3 C 2.410661 1.403615 0.000000 4 C 2.792050 2.430525 1.394974 0.000000 5 C 2.439250 2.822503 2.430525 1.403615 0.000000 6 C 1.422434 2.439250 2.792050 2.410661 1.391085 7 H 2.158578 1.088279 2.165982 3.415402 3.910765 8 H 3.395942 2.158879 1.089476 2.156847 3.416385 9 H 3.881451 3.416385 2.156847 1.089476 2.158879 10 H 3.430776 3.910765 3.415402 2.165982 1.088279 11 C 2.452550 3.750501 4.277514 3.818796 2.559636 12 H 3.322182 4.512066 4.827847 4.135230 2.792473 13 H 3.091175 4.356925 4.854306 4.335648 3.055924 14 C 1.492638 2.559636 3.818795 4.277513 3.750501 15 H 2.166816 3.055922 4.335648 4.854310 4.356931 16 H 2.169496 2.792474 4.135228 4.827843 4.512061 17 S 2.569407 3.899751 4.873094 4.873093 3.899748 18 O 3.239605 4.353841 5.224438 5.224434 4.353834 19 O 3.723133 5.057369 6.104554 6.104555 5.057370 6 7 8 9 10 6 C 0.000000 7 H 3.430776 0.000000 8 H 3.881451 2.486786 0.000000 9 H 3.395942 4.312929 2.483940 0.000000 10 H 2.158578 4.999014 4.312929 2.486786 0.000000 11 C 1.492638 4.610201 5.366027 4.709682 2.818648 12 H 2.169497 5.430429 5.896273 4.869486 2.691229 13 H 2.166816 5.196189 5.931196 5.166411 3.149509 14 C 2.452550 2.818648 4.709681 5.366027 4.610201 15 H 3.091179 3.149502 5.166410 5.931201 5.196196 16 H 3.322179 2.691233 4.869485 5.896269 5.430423 17 S 2.569406 4.416962 5.887800 5.887798 4.416959 18 O 3.239602 4.821903 6.167571 6.167565 4.821891 19 O 3.723134 5.467970 7.117020 7.117021 5.467972 11 12 13 14 15 11 C 0.000000 12 H 1.107396 0.000000 13 H 1.108019 1.747947 0.000000 14 C 2.662361 3.615864 3.213202 0.000000 15 H 3.213204 4.273319 3.416880 1.108019 0.000000 16 H 3.615863 4.450238 4.273317 1.107396 1.747947 17 S 1.783504 2.438841 2.436865 1.783504 2.436865 18 O 2.639500 2.801353 3.549365 2.639501 3.549366 19 O 2.656792 3.263291 2.763680 2.656790 2.763677 16 17 18 19 16 H 0.000000 17 S 2.438841 0.000000 18 O 2.801355 1.445203 0.000000 19 O 3.263291 1.445380 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021596 0.6966651 0.6201986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1480593362 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978209381947E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131345 -0.000002411 0.000623079 2 6 0.000225704 0.000031095 -0.000125532 3 6 0.000327220 -0.000011543 -0.000959161 4 6 0.000327238 0.000010938 -0.000959251 5 6 0.000225726 -0.000031152 -0.000125634 6 6 0.000131353 0.000002855 0.000623054 7 1 0.000018412 0.000002671 -0.000011545 8 1 0.000023793 0.000003766 -0.000138883 9 1 0.000023793 -0.000003858 -0.000138895 10 1 0.000018415 -0.000002677 -0.000011561 11 6 0.000136170 0.000093805 0.001070571 12 1 0.000020477 -0.000044861 0.000134854 13 1 0.000022109 0.000066419 0.000128368 14 6 0.000136174 -0.000093055 0.001070569 15 1 0.000022118 -0.000066324 0.000128401 16 1 0.000020469 0.000044947 0.000134815 17 16 -0.000526820 0.000000020 0.000162696 18 8 -0.002120484 -0.000000232 -0.000137848 19 8 0.000836790 -0.000000404 -0.001468095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120484 RMS 0.000480266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757829 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.91901 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716743 -0.711192 -0.273531 2 6 0 1.910817 -1.411083 -0.133042 3 6 0 3.108914 -0.697347 0.025480 4 6 0 3.108846 0.697660 0.025019 5 6 0 1.910681 1.411176 -0.133978 6 6 0 0.716675 0.711077 -0.274005 7 1 0 1.917334 -2.499346 -0.129945 8 1 0 4.043576 -1.241756 0.155776 9 1 0 4.043456 1.242246 0.154956 10 1 0 1.917093 2.499441 -0.131603 11 6 0 -0.638814 1.331955 -0.343298 12 1 0 -0.726291 2.221309 0.310912 13 1 0 -0.867167 1.717154 -1.356922 14 6 0 -0.638686 -1.332246 -0.342404 15 1 0 -0.867005 -1.718149 -1.355767 16 1 0 -0.726076 -2.221168 0.312405 17 16 0 -1.718177 -0.000033 0.147464 18 8 0 -1.851104 0.000445 1.586561 19 8 0 -2.913641 -0.000364 -0.665111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391186 0.000000 3 C 2.410826 1.403562 0.000000 4 C 2.792160 2.430444 1.395007 0.000000 5 C 2.439141 2.822259 2.430444 1.403561 0.000000 6 C 1.422269 2.439141 2.792160 2.410826 1.391186 7 H 2.158594 1.088287 2.165922 3.415342 3.910530 8 H 3.396119 2.158877 1.089474 2.156885 3.416321 9 H 3.881564 3.416321 2.156885 1.089474 2.158877 10 H 3.430619 3.910530 3.415342 2.165922 1.088287 11 C 2.452927 3.750877 4.277794 3.818762 2.559300 12 H 3.320163 4.510621 4.827920 4.136607 2.794255 13 H 3.095056 4.359007 4.852841 4.331028 3.050517 14 C 1.492528 2.559300 3.818762 4.277794 3.750877 15 H 2.166439 3.050515 4.331029 4.852844 4.359012 16 H 2.169119 2.794256 4.136606 4.827917 4.510617 17 S 2.571345 3.903760 4.878722 4.878721 3.903758 18 O 3.249647 4.370526 5.246491 5.246487 4.370520 19 O 3.719986 5.054564 6.101956 6.101956 5.054565 6 7 8 9 10 6 C 0.000000 7 H 3.430619 0.000000 8 H 3.881564 2.486780 0.000000 9 H 3.396119 4.312896 2.484002 0.000000 10 H 2.158594 4.998787 4.312896 2.486780 0.000000 11 C 1.492528 4.610670 5.366362 4.709560 2.817890 12 H 2.169119 5.428415 5.896483 4.871691 2.694561 13 H 2.166438 5.199787 5.929486 5.159993 3.140937 14 C 2.452927 2.817890 4.709560 5.366361 4.610669 15 H 3.095059 3.140932 5.159992 5.929490 5.199793 16 H 3.320161 2.694564 4.871690 5.896479 5.428410 17 S 2.571345 4.420459 5.894043 5.894042 4.420456 18 O 3.249644 4.836990 6.191726 6.191720 4.836980 19 O 3.719987 5.465312 7.114618 7.114618 5.465313 11 12 13 14 15 11 C 0.000000 12 H 1.107517 0.000000 13 H 1.108132 1.748053 0.000000 14 C 2.664200 3.614173 3.221846 0.000000 15 H 3.221847 4.279831 3.435303 1.108132 0.000000 16 H 3.614172 4.442477 4.279829 1.107517 1.748053 17 S 1.783273 2.438219 2.436416 1.783273 2.436416 18 O 2.639492 2.797270 3.546732 2.639494 3.546733 19 O 2.655838 3.266948 2.759805 2.655837 2.759803 16 17 18 19 16 H 0.000000 17 S 2.438219 0.000000 18 O 2.797271 1.445223 0.000000 19 O 3.266948 1.445480 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038423 0.6954322 0.6190029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0779692524 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980648639733E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125727 -0.000002894 0.000595880 2 6 0.000211009 0.000030377 -0.000122564 3 6 0.000301420 -0.000011425 -0.000920580 4 6 0.000301433 0.000010842 -0.000920658 5 6 0.000211028 -0.000030434 -0.000122649 6 6 0.000125734 0.000003317 0.000595860 7 1 0.000017185 0.000002614 -0.000011246 8 1 0.000020956 0.000003736 -0.000133089 9 1 0.000020956 -0.000003825 -0.000133099 10 1 0.000017187 -0.000002619 -0.000011261 11 6 0.000129977 0.000089487 0.001034868 12 1 0.000019835 -0.000044974 0.000129713 13 1 0.000021084 0.000063668 0.000125722 14 6 0.000129982 -0.000088765 0.001034873 15 1 0.000021092 -0.000063576 0.000125754 16 1 0.000019828 0.000045058 0.000129675 17 16 -0.000493761 0.000000020 0.000157185 18 8 -0.002031955 -0.000000221 -0.000154106 19 8 0.000831282 -0.000000387 -0.001400276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031955 RMS 0.000461130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159855 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16330 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717937 -0.711108 -0.266996 2 6 0 1.913052 -1.410964 -0.134413 3 6 0 3.112293 -0.697367 0.015367 4 6 0 3.112226 0.697674 0.014905 5 6 0 1.912917 1.411056 -0.135350 6 6 0 0.717869 0.710998 -0.267470 7 1 0 1.919531 -2.499235 -0.131438 8 1 0 4.047903 -1.241791 0.138589 9 1 0 4.047784 1.242270 0.137767 10 1 0 1.919291 2.499330 -0.133098 11 6 0 -0.637288 1.332867 -0.331863 12 1 0 -0.723779 2.217306 0.329308 13 1 0 -0.864828 1.726422 -1.342576 14 6 0 -0.637161 -1.333150 -0.330969 15 1 0 -0.864665 -1.727407 -1.341417 16 1 0 -0.723566 -2.217152 0.330797 17 16 0 -1.720027 -0.000033 0.148050 18 8 0 -1.867905 0.000444 1.585710 19 8 0 -2.907081 -0.000367 -0.676932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391286 0.000000 3 C 2.410987 1.403508 0.000000 4 C 2.792267 2.430364 1.395041 0.000000 5 C 2.439035 2.822020 2.430364 1.403508 0.000000 6 C 1.422106 2.439035 2.792267 2.410987 1.391286 7 H 2.158611 1.088294 2.165863 3.415284 3.910299 8 H 3.396292 2.158874 1.089471 2.156923 3.416257 9 H 3.881675 3.416257 2.156923 1.089471 2.158874 10 H 3.430465 3.910299 3.415284 2.165863 1.088294 11 C 2.453299 3.751244 4.278058 3.818714 2.558960 12 H 3.318092 4.509131 4.827973 4.138003 2.796089 13 H 3.098963 4.361132 4.851418 4.326435 3.045114 14 C 1.492421 2.558960 3.818714 4.278058 3.751244 15 H 2.166073 3.045112 4.326435 4.851421 4.361136 16 H 2.168745 2.796089 4.138002 4.827971 4.509128 17 S 2.573240 3.907657 4.884179 4.884178 3.907655 18 O 3.259664 4.387088 5.268330 5.268327 4.387083 19 O 3.716713 5.051514 6.099013 6.099013 5.051515 6 7 8 9 10 6 C 0.000000 7 H 3.430465 0.000000 8 H 3.881675 2.486775 0.000000 9 H 3.396292 4.312864 2.484062 0.000000 10 H 2.158611 4.998565 4.312864 2.486775 0.000000 11 C 1.492421 4.611128 5.366676 4.709423 2.817134 12 H 2.168746 5.426337 5.896667 4.873930 2.697995 13 H 2.166072 5.203431 5.927822 5.153598 3.132338 14 C 2.453299 2.817134 4.709422 5.366676 4.611128 15 H 3.098966 3.132334 5.153597 5.927826 5.203436 16 H 3.318090 2.697998 4.873930 5.896663 5.426333 17 S 2.573239 4.423857 5.900091 5.900090 4.423855 18 O 3.259662 4.851976 6.215634 6.215629 4.851967 19 O 3.716714 5.462425 7.111823 7.111823 5.462427 11 12 13 14 15 11 C 0.000000 12 H 1.107637 0.000000 13 H 1.108243 1.748158 0.000000 14 C 2.666016 3.612368 3.230505 0.000000 15 H 3.230506 4.286248 3.453829 1.108243 0.000000 16 H 3.612367 4.434458 4.286247 1.107637 1.748158 17 S 1.783048 2.437612 2.435976 1.783048 2.435976 18 O 2.639480 2.793215 3.544013 2.639481 3.544013 19 O 2.654909 3.270687 2.756027 2.654908 2.756025 16 17 18 19 16 H 0.000000 17 S 2.437612 0.000000 18 O 2.793216 1.445246 0.000000 19 O 3.270687 1.445577 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054518 0.6942380 0.6178449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0099887555 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982991427692E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120193 -0.000003371 0.000569413 2 6 0.000196890 0.000029674 -0.000119478 3 6 0.000276893 -0.000011304 -0.000882766 4 6 0.000276904 0.000010744 -0.000882833 5 6 0.000196905 -0.000029731 -0.000119548 6 6 0.000120199 0.000003774 0.000569395 7 1 0.000016008 0.000002558 -0.000010939 8 1 0.000018273 0.000003707 -0.000127426 9 1 0.000018273 -0.000003792 -0.000127434 10 1 0.000016010 -0.000002563 -0.000010950 11 6 0.000123901 0.000085211 0.000999352 12 1 0.000019191 -0.000045039 0.000124567 13 1 0.000020106 0.000060900 0.000123043 14 6 0.000123906 -0.000084516 0.000999362 15 1 0.000020114 -0.000060811 0.000123075 16 1 0.000019184 0.000045120 0.000124530 17 16 -0.000462193 0.000000022 0.000151649 18 8 -0.001945015 -0.000000211 -0.000169065 19 8 0.000824259 -0.000000371 -0.001333948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945015 RMS 0.000442390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587475 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.40758 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719120 -0.711026 -0.260491 2 6 0 1.915222 -1.410847 -0.135805 3 6 0 3.115536 -0.697387 0.005265 4 6 0 3.115469 0.697688 0.004802 5 6 0 1.915086 1.410939 -0.136743 6 6 0 0.719052 0.710920 -0.260965 7 1 0 1.921660 -2.499127 -0.132950 8 1 0 4.052036 -1.241826 0.121444 9 1 0 4.051917 1.242294 0.120621 10 1 0 1.921420 2.499221 -0.134612 11 6 0 -0.635769 1.333766 -0.320362 12 1 0 -0.721254 2.213172 0.347814 13 1 0 -0.862533 1.735738 -1.328051 14 6 0 -0.635641 -1.334041 -0.319467 15 1 0 -0.862369 -1.736712 -1.326886 16 1 0 -0.721041 -2.213006 0.349299 17 16 0 -1.721819 -0.000032 0.148637 18 8 0 -1.884663 0.000442 1.584704 19 8 0 -2.900316 -0.000370 -0.688682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391386 0.000000 3 C 2.411145 1.403453 0.000000 4 C 2.792372 2.430285 1.395075 0.000000 5 C 2.438931 2.821787 2.430285 1.403453 0.000000 6 C 1.421946 2.438931 2.792372 2.411145 1.391386 7 H 2.158627 1.088302 2.165804 3.415228 3.910073 8 H 3.396462 2.158871 1.089469 2.156960 3.416194 9 H 3.881783 3.416194 2.156960 1.089469 2.158871 10 H 3.430314 3.910073 3.415228 2.165804 1.088302 11 C 2.453667 3.751601 4.278306 3.818653 2.558619 12 H 3.315969 4.507595 4.828007 4.139420 2.797975 13 H 3.102896 4.363298 4.850038 4.321869 3.039717 14 C 1.492315 2.558619 3.818653 4.278306 3.751601 15 H 2.165719 3.039716 4.321869 4.850040 4.363302 16 H 2.168376 2.797976 4.139419 4.828005 4.507592 17 S 2.575089 3.911441 4.889464 4.889464 3.911440 18 O 3.269652 4.403523 5.289951 5.289949 4.403519 19 O 3.713313 5.048219 6.095725 6.095726 5.048220 6 7 8 9 10 6 C 0.000000 7 H 3.430314 0.000000 8 H 3.881783 2.486770 0.000000 9 H 3.396462 4.312832 2.484120 0.000000 10 H 2.158627 4.998347 4.312832 2.486770 0.000000 11 C 1.492315 4.611576 5.366971 4.709270 2.816381 12 H 2.168377 5.424195 5.896826 4.876206 2.701534 13 H 2.165719 5.207118 5.926206 5.147228 3.123716 14 C 2.453667 2.816381 4.709270 5.366971 4.611575 15 H 3.102899 3.123712 5.147228 5.926209 5.207122 16 H 3.315967 2.701537 4.876205 5.896823 5.424192 17 S 2.575088 4.427155 5.905946 5.905945 4.427153 18 O 3.269650 4.866855 6.239292 6.239288 4.866848 19 O 3.713314 5.459310 7.108637 7.108637 5.459312 11 12 13 14 15 11 C 0.000000 12 H 1.107755 0.000000 13 H 1.108351 1.748264 0.000000 14 C 2.667807 3.610445 3.239176 0.000000 15 H 3.239177 4.292565 3.472449 1.108351 0.000000 16 H 3.610445 4.426179 4.292564 1.107756 1.748264 17 S 1.782830 2.437022 2.435545 1.782830 2.435545 18 O 2.639463 2.789192 3.541207 2.639464 3.541207 19 O 2.654007 3.274508 2.752348 2.654006 2.752347 16 17 18 19 16 H 0.000000 17 S 2.437022 0.000000 18 O 2.789193 1.445271 0.000000 19 O 3.274508 1.445669 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069901 0.6930825 0.6167245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9441220238 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985239618772E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114752 -0.000003835 0.000543670 2 6 0.000183334 0.000028988 -0.000116288 3 6 0.000253607 -0.000011175 -0.000845721 4 6 0.000253617 0.000010636 -0.000845778 5 6 0.000183346 -0.000029045 -0.000116345 6 6 0.000114756 0.000004219 0.000543655 7 1 0.000014882 0.000002500 -0.000010621 8 1 0.000015740 0.000003678 -0.000121890 9 1 0.000015740 -0.000003759 -0.000121896 10 1 0.000014884 -0.000002506 -0.000010630 11 6 0.000117966 0.000081029 0.000964040 12 1 0.000018543 -0.000045054 0.000119433 13 1 0.000019172 0.000058109 0.000120306 14 6 0.000117971 -0.000080361 0.000964055 15 1 0.000019179 -0.000058023 0.000120337 16 1 0.000018536 0.000045132 0.000119398 17 16 -0.000432085 0.000000023 0.000146089 18 8 -0.001859701 -0.000000201 -0.000182677 19 8 0.000815760 -0.000000355 -0.001269138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859701 RMS 0.000424042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039980 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.65186 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720292 -0.710945 -0.254015 2 6 0 1.917324 -1.410733 -0.137216 3 6 0 3.118642 -0.697408 -0.004824 4 6 0 3.118575 0.697702 -0.005288 5 6 0 1.917188 1.410824 -0.138155 6 6 0 0.720224 0.710844 -0.254489 7 1 0 1.923721 -2.499021 -0.134481 8 1 0 4.055976 -1.241859 0.104341 9 1 0 4.055857 1.242316 0.103517 10 1 0 1.923481 2.499114 -0.136144 11 6 0 -0.634255 1.334651 -0.308796 12 1 0 -0.718717 2.208906 0.366426 13 1 0 -0.860282 1.745095 -1.313348 14 6 0 -0.634127 -1.334918 -0.307902 15 1 0 -0.860116 -1.746058 -1.312177 16 1 0 -0.718505 -2.208728 0.367907 17 16 0 -1.723551 -0.000032 0.149226 18 8 0 -1.901374 0.000441 1.583543 19 8 0 -2.893345 -0.000374 -0.700361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391485 0.000000 3 C 2.411299 1.403399 0.000000 4 C 2.792475 2.430208 1.395110 0.000000 5 C 2.438830 2.821558 2.430208 1.403399 0.000000 6 C 1.421789 2.438830 2.792475 2.411299 1.391485 7 H 2.158644 1.088309 2.165746 3.415173 3.909852 8 H 3.396628 2.158866 1.089467 2.156998 3.416131 9 H 3.881888 3.416131 2.156998 1.089467 2.158866 10 H 3.430165 3.909852 3.415173 2.165746 1.088309 11 C 2.454029 3.751950 4.278539 3.818580 2.558277 12 H 3.313793 4.506014 4.828024 4.140860 2.799917 13 H 3.106853 4.365505 4.848700 4.317332 3.034330 14 C 1.492212 2.558277 3.818580 4.278539 3.751950 15 H 2.165377 3.034328 4.317333 4.848702 4.365508 16 H 2.168012 2.799917 4.140859 4.828022 4.506011 17 S 2.576891 3.915111 4.894579 4.894578 3.915110 18 O 3.279607 4.419828 5.311353 5.311351 4.419824 19 O 3.709785 5.044678 6.092095 6.092095 5.044679 6 7 8 9 10 6 C 0.000000 7 H 3.430165 0.000000 8 H 3.881888 2.486766 0.000000 9 H 3.396628 4.312801 2.484176 0.000000 10 H 2.158644 4.998135 4.312801 2.486766 0.000000 11 C 1.492212 4.612013 5.367248 4.709105 2.815634 12 H 2.168012 5.421989 5.896963 4.878522 2.705182 13 H 2.165377 5.210846 5.924638 5.140886 3.115074 14 C 2.454029 2.815634 4.709105 5.367248 4.612013 15 H 3.106855 3.115071 5.140886 5.924640 5.210850 16 H 3.313792 2.705184 4.878521 5.896960 5.421986 17 S 2.576891 4.430353 5.911606 5.911605 4.430351 18 O 3.279605 4.881625 6.262697 6.262694 4.881619 19 O 3.709786 5.455967 7.105061 7.105062 5.455968 11 12 13 14 15 11 C 0.000000 12 H 1.107872 0.000000 13 H 1.108457 1.748371 0.000000 14 C 2.669570 3.608402 3.247853 0.000000 15 H 3.247854 4.298773 3.491154 1.108457 0.000000 16 H 3.608402 4.417635 4.298772 1.107872 1.748371 17 S 1.782619 2.436448 2.435123 1.782619 2.435123 18 O 2.639442 2.785206 3.538314 2.639443 3.538314 19 O 2.653131 3.278408 2.748774 2.653130 2.748773 16 17 18 19 16 H 0.000000 17 S 2.436448 0.000000 18 O 2.785207 1.445298 0.000000 19 O 3.278408 1.445757 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084585 0.6919654 0.6156414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8803654339 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987395063678E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109416 -0.000004315 0.000518627 2 6 0.000170342 0.000028319 -0.000112996 3 6 0.000231531 -0.000011044 -0.000809427 4 6 0.000231538 0.000010526 -0.000809478 5 6 0.000170351 -0.000028376 -0.000113040 6 6 0.000109420 0.000004680 0.000518611 7 1 0.000013804 0.000002448 -0.000010296 8 1 0.000013349 0.000003650 -0.000116484 9 1 0.000013349 -0.000003727 -0.000116489 10 1 0.000013805 -0.000002453 -0.000010304 11 6 0.000112119 0.000076857 0.000928951 12 1 0.000017896 -0.000045019 0.000114292 13 1 0.000018282 0.000055322 0.000117563 14 6 0.000112124 -0.000076215 0.000928970 15 1 0.000018288 -0.000055238 0.000117593 16 1 0.000017890 0.000045093 0.000114257 17 16 -0.000403387 0.000000024 0.000140553 18 8 -0.001775999 -0.000000193 -0.000195088 19 8 0.000805881 -0.000000339 -0.001205815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775999 RMS 0.000406079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533497 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.89614 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721450 -0.710865 -0.247567 2 6 0 1.919357 -1.410622 -0.138646 3 6 0 3.121612 -0.697428 -0.014901 4 6 0 3.121545 0.697717 -0.015365 5 6 0 1.919222 1.410712 -0.139586 6 6 0 0.721382 0.710769 -0.248041 7 1 0 1.925712 -2.498917 -0.136029 8 1 0 4.059724 -1.241892 0.087280 9 1 0 4.059605 1.242338 0.086455 10 1 0 1.925472 2.499009 -0.137693 11 6 0 -0.632747 1.335522 -0.297167 12 1 0 -0.716169 2.204507 0.385138 13 1 0 -0.858074 1.754490 -1.298466 14 6 0 -0.632619 -1.335781 -0.296273 15 1 0 -0.857907 -1.755443 -1.297290 16 1 0 -0.715957 -2.204316 0.386615 17 16 0 -1.725225 -0.000032 0.149815 18 8 0 -1.918036 0.000439 1.582224 19 8 0 -2.886171 -0.000377 -0.711964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391583 0.000000 3 C 2.411450 1.403344 0.000000 4 C 2.792575 2.430133 1.395145 0.000000 5 C 2.438731 2.821335 2.430133 1.403344 0.000000 6 C 1.421634 2.438731 2.792575 2.411450 1.391583 7 H 2.158661 1.088317 2.165689 3.415120 3.909636 8 H 3.396790 2.158861 1.089466 2.157034 3.416069 9 H 3.881990 3.416069 2.157034 1.089466 2.158861 10 H 3.430020 3.909636 3.415120 2.165689 1.088317 11 C 2.454386 3.752289 4.278758 3.818497 2.557935 12 H 3.311564 4.504387 4.828025 4.142327 2.801915 13 H 3.110830 4.367750 4.847406 4.312828 3.028953 14 C 1.492111 2.557935 3.818497 4.278758 3.752289 15 H 2.165047 3.028952 4.312828 4.847407 4.367752 16 H 2.167654 2.801916 4.142326 4.828023 4.504385 17 S 2.578646 3.918667 4.899522 4.899522 3.918666 18 O 3.289525 4.435997 5.332530 5.332529 4.435994 19 O 3.706128 5.040891 6.088122 6.088122 5.040892 6 7 8 9 10 6 C 0.000000 7 H 3.430020 0.000000 8 H 3.881990 2.486762 0.000000 9 H 3.396790 4.312770 2.484230 0.000000 10 H 2.158661 4.997927 4.312770 2.486762 0.000000 11 C 1.492111 4.612439 5.367508 4.708929 2.814893 12 H 2.167654 5.419718 5.897079 4.880880 2.708939 13 H 2.165047 5.214613 5.923118 5.134575 3.106418 14 C 2.454386 2.814893 4.708929 5.367508 4.612439 15 H 3.110832 3.106415 5.134575 5.923120 5.214616 16 H 3.311563 2.708941 4.880880 5.897076 5.419716 17 S 2.578645 4.433449 5.917073 5.917072 4.433448 18 O 3.289524 4.896281 6.285845 6.285843 4.896276 19 O 3.706129 5.452395 7.101098 7.101099 5.452396 11 12 13 14 15 11 C 0.000000 12 H 1.107987 0.000000 13 H 1.108560 1.748477 0.000000 14 C 2.671302 3.606236 3.256531 0.000000 15 H 3.256532 4.304864 3.509933 1.108560 0.000000 16 H 3.606235 4.408823 4.304863 1.107987 1.748477 17 S 1.782415 2.435891 2.434711 1.782415 2.434711 18 O 2.639417 2.781261 3.535334 2.639418 3.535335 19 O 2.652282 3.282385 2.745309 2.652281 2.745308 16 17 18 19 16 H 0.000000 17 S 2.435891 0.000000 18 O 2.781262 1.445328 0.000000 19 O 3.282385 1.445842 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098588 0.6908867 0.6145956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8187225860 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989459580923E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104185 -0.000004782 0.000494269 2 6 0.000157901 0.000027668 -0.000109611 3 6 0.000210625 -0.000010909 -0.000773889 4 6 0.000210630 0.000010413 -0.000773931 5 6 0.000157909 -0.000027724 -0.000109646 6 6 0.000104188 0.000005129 0.000494256 7 1 0.000012773 0.000002396 -0.000009965 8 1 0.000011098 0.000003622 -0.000111203 9 1 0.000011098 -0.000003696 -0.000111207 10 1 0.000012774 -0.000002401 -0.000009971 11 6 0.000106402 0.000072756 0.000894097 12 1 0.000017248 -0.000044933 0.000109159 13 1 0.000017435 0.000052527 0.000114791 14 6 0.000106407 -0.000072139 0.000894118 15 1 0.000017440 -0.000052446 0.000114821 16 1 0.000017242 0.000045005 0.000109125 17 16 -0.000376064 0.000000024 0.000135036 18 8 -0.001693938 -0.000000185 -0.000206252 19 8 0.000794647 -0.000000323 -0.001143997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693938 RMS 0.000388495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063915 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.14043 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722595 -0.710787 -0.241147 2 6 0 1.921323 -1.410514 -0.140094 3 6 0 3.124446 -0.697449 -0.024966 4 6 0 3.124379 0.697731 -0.025430 5 6 0 1.921187 1.410603 -0.141034 6 6 0 0.722527 0.710695 -0.241621 7 1 0 1.927633 -2.498816 -0.137594 8 1 0 4.063281 -1.241924 0.070261 9 1 0 4.063161 1.242359 0.069435 10 1 0 1.927394 2.498908 -0.139259 11 6 0 -0.631246 1.336376 -0.285477 12 1 0 -0.713610 2.199972 0.403944 13 1 0 -0.855907 1.763918 -1.283407 14 6 0 -0.631118 -1.336627 -0.284582 15 1 0 -0.855740 -1.764860 -1.282224 16 1 0 -0.713399 -2.199769 0.405418 17 16 0 -1.726839 -0.000032 0.150404 18 8 0 -1.934644 0.000437 1.580747 19 8 0 -2.878793 -0.000380 -0.723491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391681 0.000000 3 C 2.411597 1.403290 0.000000 4 C 2.792673 2.430059 1.395180 0.000000 5 C 2.438636 2.821117 2.430059 1.403290 0.000000 6 C 1.421482 2.438636 2.792673 2.411597 1.391681 7 H 2.158677 1.088324 2.165634 3.415069 3.909426 8 H 3.396948 2.158855 1.089464 2.157070 3.416008 9 H 3.882090 3.416008 2.157070 1.089464 2.158855 10 H 3.429878 3.909426 3.415069 2.165634 1.088324 11 C 2.454736 3.752618 4.278964 3.818404 2.557594 12 H 3.309282 4.502717 4.828011 4.143821 2.803973 13 H 3.114827 4.370033 4.846155 4.308357 3.023591 14 C 1.492013 2.557594 3.818404 4.278964 3.752618 15 H 2.164729 3.023590 4.308357 4.846156 4.370035 16 H 2.167301 2.803973 4.143821 4.828010 4.502715 17 S 2.580351 3.922108 4.904295 4.904295 3.922107 18 O 3.299403 4.452028 5.353480 5.353479 4.452026 19 O 3.702341 5.036858 6.083808 6.083808 5.036858 6 7 8 9 10 6 C 0.000000 7 H 3.429878 0.000000 8 H 3.882090 2.486759 0.000000 9 H 3.396948 4.312741 2.484283 0.000000 10 H 2.158677 4.997724 4.312741 2.486759 0.000000 11 C 1.492013 4.612855 5.367752 4.708743 2.814160 12 H 2.167301 5.417384 5.897175 4.883285 2.712810 13 H 2.164729 5.218418 5.921648 5.128298 3.097749 14 C 2.454736 2.814160 4.708743 5.367751 4.612855 15 H 3.114828 3.097747 5.128298 5.921650 5.218421 16 H 3.309282 2.712811 4.883284 5.897174 5.417382 17 S 2.580351 4.436444 5.922347 5.922347 4.436443 18 O 3.299402 4.910820 6.308734 6.308732 4.910816 19 O 3.702342 5.448595 7.096750 7.096750 5.448596 11 12 13 14 15 11 C 0.000000 12 H 1.108100 0.000000 13 H 1.108661 1.748584 0.000000 14 C 2.673003 3.603943 3.265205 0.000000 15 H 3.265205 4.310831 3.528778 1.108661 0.000000 16 H 3.603943 4.399741 4.310830 1.108100 1.748584 17 S 1.782218 2.435351 2.434308 1.782218 2.434308 18 O 2.639388 2.777362 3.532268 2.639389 3.532268 19 O 2.651460 3.286439 2.741956 2.651460 2.741955 16 17 18 19 16 H 0.000000 17 S 2.435351 0.000000 18 O 2.777363 1.445360 0.000000 19 O 3.286438 1.445922 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111929 0.6898462 0.6135869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591941166 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991434978463E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099069 -0.000005245 0.000470587 2 6 0.000146005 0.000027035 -0.000106147 3 6 0.000190859 -0.000010768 -0.000739095 4 6 0.000190863 0.000010294 -0.000739131 5 6 0.000146012 -0.000027090 -0.000106172 6 6 0.000099071 0.000005574 0.000470575 7 1 0.000011789 0.000002346 -0.000009628 8 1 0.000008980 0.000003596 -0.000106046 9 1 0.000008980 -0.000003666 -0.000106048 10 1 0.000011790 -0.000002351 -0.000009633 11 6 0.000100809 0.000068729 0.000859490 12 1 0.000016600 -0.000044795 0.000104039 13 1 0.000016628 0.000049731 0.000111991 14 6 0.000100814 -0.000068138 0.000859514 15 1 0.000016634 -0.000049653 0.000112019 16 1 0.000016594 0.000044863 0.000104007 17 16 -0.000350094 0.000000024 0.000129554 18 8 -0.001613523 -0.000000178 -0.000216197 19 8 0.000782119 -0.000000307 -0.001083680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613523 RMS 0.000371286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634933 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.38471 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723726 -0.710711 -0.234754 2 6 0 1.923218 -1.410408 -0.141560 3 6 0 3.127144 -0.697470 -0.035017 4 6 0 3.127077 0.697745 -0.035482 5 6 0 1.923083 1.410497 -0.142500 6 6 0 0.723658 0.710623 -0.235228 7 1 0 1.929485 -2.498718 -0.139175 8 1 0 4.066647 -1.241955 0.053284 9 1 0 4.066528 1.242378 0.052457 10 1 0 1.929245 2.498809 -0.140841 11 6 0 -0.629752 1.337212 -0.273727 12 1 0 -0.711043 2.195301 0.422840 13 1 0 -0.853782 1.773375 -1.268171 14 6 0 -0.629624 -1.337456 -0.272832 15 1 0 -0.853614 -1.774305 -1.266983 16 1 0 -0.710832 -2.195085 0.424310 17 16 0 -1.728394 -0.000032 0.150993 18 8 0 -1.951196 0.000436 1.579112 19 8 0 -2.871213 -0.000384 -0.734939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391777 0.000000 3 C 2.411739 1.403235 0.000000 4 C 2.792768 2.429987 1.395215 0.000000 5 C 2.438543 2.820905 2.429987 1.403235 0.000000 6 C 1.421334 2.438543 2.792768 2.411739 1.391777 7 H 2.158693 1.088331 2.165579 3.415019 3.909221 8 H 3.397103 2.158849 1.089462 2.157106 3.415947 9 H 3.882187 3.415947 2.157106 1.089462 2.158849 10 H 3.429740 3.909221 3.415019 2.165579 1.088331 11 C 2.455079 3.752938 4.279157 3.818304 2.557256 12 H 3.306947 4.501002 4.827984 4.145346 2.806091 13 H 3.118840 4.372351 4.844947 4.303922 3.018244 14 C 1.491917 2.557256 3.818304 4.279157 3.752938 15 H 2.164424 3.018243 4.303922 4.844949 4.372353 16 H 2.166954 2.806091 4.145346 4.827983 4.501000 17 S 2.582007 3.925432 4.908897 4.908896 3.925432 18 O 3.309237 4.467916 5.374199 5.374198 4.467914 19 O 3.698424 5.032578 6.079153 6.079154 5.032578 6 7 8 9 10 6 C 0.000000 7 H 3.429740 0.000000 8 H 3.882187 2.486757 0.000000 9 H 3.397103 4.312712 2.484333 0.000000 10 H 2.158693 4.997527 4.312712 2.486757 0.000000 11 C 1.491917 4.613259 5.367980 4.708549 2.813438 12 H 2.166954 5.414985 5.897255 4.885737 2.716795 13 H 2.164424 5.222258 5.920226 5.122057 3.089073 14 C 2.455079 2.813438 4.708549 5.367980 4.613259 15 H 3.118842 3.089071 5.122057 5.920228 5.222260 16 H 3.306946 2.716796 4.885737 5.897254 5.414983 17 S 2.582006 4.439336 5.927430 5.927429 4.439335 18 O 3.309236 4.925237 6.331360 6.331359 4.925234 19 O 3.698424 5.444567 7.092017 7.092017 5.444567 11 12 13 14 15 11 C 0.000000 12 H 1.108210 0.000000 13 H 1.108759 1.748690 0.000000 14 C 2.674668 3.601522 3.273868 0.000000 15 H 3.273868 4.316666 3.547680 1.108759 0.000000 16 H 3.601521 4.390386 4.316665 1.108210 1.748689 17 S 1.782028 2.434829 2.433915 1.782028 2.433915 18 O 2.639356 2.773514 3.529115 2.639356 3.529115 19 O 2.650665 3.290565 2.738719 2.650665 2.738718 16 17 18 19 16 H 0.000000 17 S 2.434829 0.000000 18 O 2.773514 1.445395 0.000000 19 O 3.290565 1.445998 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124622 0.6888438 0.6126151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017802007 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993323024759E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094071 -0.000005698 0.000447562 2 6 0.000134652 0.000026421 -0.000102608 3 6 0.000172196 -0.000010628 -0.000705035 4 6 0.000172199 0.000010174 -0.000705066 5 6 0.000134657 -0.000026476 -0.000102625 6 6 0.000094072 0.000006011 0.000447551 7 1 0.000010852 0.000002297 -0.000009285 8 1 0.000006991 0.000003569 -0.000101011 9 1 0.000006991 -0.000003637 -0.000101012 10 1 0.000010853 -0.000002302 -0.000009289 11 6 0.000095338 0.000064782 0.000825146 12 1 0.000015952 -0.000044603 0.000098937 13 1 0.000015861 0.000046937 0.000109160 14 6 0.000095344 -0.000064216 0.000825170 15 1 0.000015866 -0.000046861 0.000109187 16 1 0.000015947 0.000044669 0.000098905 17 16 -0.000325446 0.000000024 0.000124114 18 8 -0.001534754 -0.000000171 -0.000224953 19 8 0.000768358 -0.000000291 -0.001024849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534754 RMS 0.000354444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011251109 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.62899 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724842 -0.710636 -0.228387 2 6 0 1.925044 -1.410305 -0.143042 3 6 0 3.129706 -0.697490 -0.045055 4 6 0 3.129640 0.697759 -0.045520 5 6 0 1.924909 1.410393 -0.143983 6 6 0 0.724774 0.710553 -0.228862 7 1 0 1.931265 -2.498623 -0.140771 8 1 0 4.069825 -1.241984 0.036348 9 1 0 4.069706 1.242397 0.035520 10 1 0 1.931026 2.498712 -0.142438 11 6 0 -0.628265 1.338031 -0.261919 12 1 0 -0.708467 2.190492 0.441820 13 1 0 -0.851698 1.782854 -1.252760 14 6 0 -0.628137 -1.338266 -0.261023 15 1 0 -0.851528 -1.783774 -1.251566 16 1 0 -0.708257 -2.190263 0.443286 17 16 0 -1.729890 -0.000032 0.151582 18 8 0 -1.967688 0.000434 1.577318 19 8 0 -2.863432 -0.000387 -0.746305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391871 0.000000 3 C 2.411878 1.403181 0.000000 4 C 2.792860 2.429917 1.395250 0.000000 5 C 2.438453 2.820699 2.429917 1.403181 0.000000 6 C 1.421189 2.438453 2.792860 2.411878 1.391871 7 H 2.158710 1.088337 2.165525 3.414972 3.909022 8 H 3.397253 2.158842 1.089460 2.157141 3.415888 9 H 3.882281 3.415888 2.157141 1.089460 2.158842 10 H 3.429604 3.909022 3.414972 2.165525 1.088337 11 C 2.455415 3.753248 4.279337 3.818197 2.556921 12 H 3.304557 4.499243 4.827946 4.146904 2.808271 13 H 3.122869 4.374704 4.843784 4.299524 3.012915 14 C 1.491823 2.556921 3.818197 4.279337 3.753248 15 H 2.164131 3.012915 4.299524 4.843785 4.374706 16 H 2.166613 2.808272 4.146904 4.827945 4.499242 17 S 2.583611 3.928641 4.913328 4.913328 3.928640 18 O 3.319023 4.483658 5.394685 5.394684 4.483657 19 O 3.694375 5.028051 6.074160 6.074160 5.028052 6 7 8 9 10 6 C 0.000000 7 H 3.429604 0.000000 8 H 3.882281 2.486755 0.000000 9 H 3.397253 4.312684 2.484382 0.000000 10 H 2.158710 4.997335 4.312684 2.486755 0.000000 11 C 1.491823 4.613652 5.368193 4.708349 2.812726 12 H 2.166613 5.412522 5.897320 4.888241 2.720897 13 H 2.164131 5.226131 5.918855 5.115856 3.080393 14 C 2.455415 2.812726 4.708349 5.368193 4.613652 15 H 3.122870 3.080391 5.115856 5.918856 5.226133 16 H 3.304557 2.720898 4.888241 5.897318 5.412521 17 S 2.583611 4.442126 5.932320 5.932320 4.442125 18 O 3.319022 4.939530 6.353721 6.353719 4.939527 19 O 3.694375 5.440310 7.086901 7.086902 5.440311 11 12 13 14 15 11 C 0.000000 12 H 1.108319 0.000000 13 H 1.108853 1.748795 0.000000 14 C 2.676297 3.598968 3.282516 0.000000 15 H 3.282516 4.322362 3.566629 1.108853 0.000000 16 H 3.598968 4.380755 4.322361 1.108319 1.748795 17 S 1.781845 2.434325 2.433532 1.781845 2.433532 18 O 2.639320 2.769720 3.525875 2.639320 3.525875 19 O 2.649899 3.294763 2.735602 2.649898 2.735602 16 17 18 19 16 H 0.000000 17 S 2.434325 0.000000 18 O 2.769720 1.445431 0.000000 19 O 3.294763 1.446070 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136685 0.6878795 0.6116801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464810477 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995125454750E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089204 -0.000006160 0.000425175 2 6 0.000123815 0.000025827 -0.000099008 3 6 0.000154612 -0.000010474 -0.000671702 4 6 0.000154612 0.000010041 -0.000671717 5 6 0.000123819 -0.000025881 -0.000099008 6 6 0.000089205 0.000006456 0.000425164 7 1 0.000009962 0.000002250 -0.000008940 8 1 0.000005127 0.000003544 -0.000096097 9 1 0.000005127 -0.000003608 -0.000096095 10 1 0.000009961 -0.000002255 -0.000008940 11 6 0.000089986 0.000060912 0.000791074 12 1 0.000015305 -0.000044356 0.000093854 13 1 0.000015133 0.000044147 0.000106300 14 6 0.000089991 -0.000060371 0.000791102 15 1 0.000015136 -0.000044077 0.000106328 16 1 0.000015302 0.000044420 0.000093826 17 16 -0.000302097 0.000000022 0.000118691 18 8 -0.001457634 -0.000000159 -0.000232534 19 8 0.000753434 -0.000000280 -0.000967473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457634 RMS 0.000337961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011917697 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.87327 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725943 -0.710564 -0.222047 2 6 0 1.926799 -1.410206 -0.144540 3 6 0 3.132134 -0.697511 -0.055079 4 6 0 3.132067 0.697773 -0.055544 5 6 0 1.926664 1.410293 -0.145481 6 6 0 0.725875 0.710484 -0.222521 7 1 0 1.932975 -2.498530 -0.142382 8 1 0 4.072816 -1.242013 0.019453 9 1 0 4.072697 1.242415 0.018626 10 1 0 1.932736 2.498619 -0.144049 11 6 0 -0.626786 1.338829 -0.250055 12 1 0 -0.705885 2.185544 0.460876 13 1 0 -0.849654 1.792352 -1.237175 14 6 0 -0.626658 -1.339056 -0.249158 15 1 0 -0.849483 -1.793261 -1.235975 16 1 0 -0.705675 -2.185302 0.462339 17 16 0 -1.731327 -0.000032 0.152171 18 8 0 -1.984119 0.000433 1.575363 19 8 0 -2.855451 -0.000390 -0.757588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391963 0.000000 3 C 2.412012 1.403128 0.000000 4 C 2.792950 2.429849 1.395284 0.000000 5 C 2.438366 2.820499 2.429849 1.403128 0.000000 6 C 1.421048 2.438366 2.792950 2.412012 1.391963 7 H 2.158726 1.088344 2.165473 3.414926 3.908829 8 H 3.397399 2.158835 1.089459 2.157175 3.415830 9 H 3.882372 3.415830 2.157175 1.089459 2.158835 10 H 3.429473 3.908829 3.414926 2.165473 1.088344 11 C 2.455743 3.753548 4.279506 3.818084 2.556590 12 H 3.302114 4.497441 4.827898 4.148497 2.810516 13 H 3.126912 4.377090 4.842664 4.295166 3.007608 14 C 1.491733 2.556590 3.818084 4.279506 3.753548 15 H 2.163851 3.007607 4.295166 4.842665 4.377091 16 H 2.166280 2.810516 4.148496 4.827897 4.497439 17 S 2.585163 3.931732 4.917589 4.917588 3.931731 18 O 3.328758 4.499250 5.414934 5.414933 4.499248 19 O 3.690194 5.023278 6.068828 6.068828 5.023279 6 7 8 9 10 6 C 0.000000 7 H 3.429473 0.000000 8 H 3.882372 2.486754 0.000000 9 H 3.397399 4.312656 2.484428 0.000000 10 H 2.158726 4.997149 4.312656 2.486754 0.000000 11 C 1.491733 4.614032 5.368392 4.708144 2.812028 12 H 2.166280 5.409995 5.897371 4.890799 2.725118 13 H 2.163851 5.230034 5.917532 5.109696 3.071714 14 C 2.455743 2.812028 4.708144 5.368392 4.614032 15 H 3.126913 3.071713 5.109696 5.917533 5.230036 16 H 3.302113 2.725119 4.890799 5.897369 5.409994 17 S 2.585163 4.444813 5.937019 5.937019 4.444812 18 O 3.328758 4.953694 6.375812 6.375811 4.953692 19 O 3.690194 5.435826 7.081405 7.081405 5.435826 11 12 13 14 15 11 C 0.000000 12 H 1.108425 0.000000 13 H 1.108945 1.748899 0.000000 14 C 2.677885 3.596280 3.291143 0.000000 15 H 3.291143 4.327911 3.585614 1.108945 0.000000 16 H 3.596280 4.370846 4.327911 1.108425 1.748899 17 S 1.781669 2.433839 2.433160 1.781669 2.433160 18 O 2.639281 2.765985 3.522550 2.639282 3.522550 19 O 2.649159 3.299030 2.732609 2.649159 2.732609 16 17 18 19 16 H 0.000000 17 S 2.433839 0.000000 18 O 2.765985 1.445469 0.000000 19 O 3.299030 1.446138 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148134 0.6869530 0.6107818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932978349 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996843967217E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084440 -0.000006571 0.000403394 2 6 0.000113532 0.000025255 -0.000095335 3 6 0.000138041 -0.000010357 -0.000639076 4 6 0.000138042 0.000009944 -0.000639097 5 6 0.000113535 -0.000025306 -0.000095331 6 6 0.000084440 0.000006849 0.000403388 7 1 0.000009116 0.000002204 -0.000008591 8 1 0.000003384 0.000003519 -0.000091295 9 1 0.000003384 -0.000003580 -0.000091296 10 1 0.000009116 -0.000002208 -0.000008591 11 6 0.000084766 0.000057156 0.000757280 12 1 0.000014661 -0.000044056 0.000088803 13 1 0.000014461 0.000041366 0.000103414 14 6 0.000084772 -0.000056642 0.000757314 15 1 0.000014466 -0.000041290 0.000103439 16 1 0.000014656 0.000044114 0.000088769 17 16 -0.000279997 0.000000025 0.000113299 18 8 -0.001382159 -0.000000156 -0.000238897 19 8 0.000737343 -0.000000266 -0.000911591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382159 RMS 0.000321830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012635576 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.11755 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727027 -0.710493 -0.215731 2 6 0 1.928483 -1.410110 -0.146053 3 6 0 3.134426 -0.697531 -0.065089 4 6 0 3.134359 0.697787 -0.065554 5 6 0 1.928348 1.410196 -0.146994 6 6 0 0.726959 0.710418 -0.216206 7 1 0 1.934612 -2.498441 -0.144006 8 1 0 4.075619 -1.242041 0.002600 9 1 0 4.075500 1.242432 0.001772 10 1 0 1.934373 2.498529 -0.145673 11 6 0 -0.625315 1.339607 -0.238136 12 1 0 -0.703297 2.180456 0.480005 13 1 0 -0.847648 1.801863 -1.221417 14 6 0 -0.625187 -1.339826 -0.237239 15 1 0 -0.847476 -1.802762 -1.220211 16 1 0 -0.703088 -2.180202 0.481464 17 16 0 -1.732705 -0.000032 0.152758 18 8 0 -2.000484 0.000431 1.573247 19 8 0 -2.847271 -0.000394 -0.768784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392054 0.000000 3 C 2.412142 1.403076 0.000000 4 C 2.793037 2.429783 1.395318 0.000000 5 C 2.438282 2.820306 2.429783 1.403076 0.000000 6 C 1.420911 2.438282 2.793037 2.412142 1.392054 7 H 2.158741 1.088350 2.165422 3.414882 3.908643 8 H 3.397540 2.158828 1.089457 2.157208 3.415774 9 H 3.882460 3.415774 2.157208 1.089457 2.158828 10 H 3.429346 3.908643 3.414882 2.165422 1.088350 11 C 2.456062 3.753839 4.279665 3.817966 2.556264 12 H 3.299616 4.495595 4.827842 4.150126 2.812825 13 H 3.130965 4.379507 4.841589 4.290849 3.002323 14 C 1.491645 2.556264 3.817966 4.279665 3.753839 15 H 2.163583 3.002322 4.290849 4.841589 4.379508 16 H 2.165953 2.812825 4.150126 4.827841 4.495595 17 S 2.586662 3.934705 4.921679 4.921679 3.934705 18 O 3.338439 4.514687 5.434942 5.434942 4.514686 19 O 3.685881 5.018259 6.063158 6.063159 5.018259 6 7 8 9 10 6 C 0.000000 7 H 3.429346 0.000000 8 H 3.882460 2.486753 0.000000 9 H 3.397540 4.312630 2.484473 0.000000 10 H 2.158741 4.996969 4.312630 2.486753 0.000000 11 C 1.491645 4.614401 5.368579 4.707936 2.811344 12 H 2.165953 5.407405 5.897410 4.893414 2.729459 13 H 2.163583 5.233966 5.916259 5.103581 3.063039 14 C 2.456062 2.811344 4.707936 5.368579 4.614401 15 H 3.130965 3.063038 5.103581 5.916260 5.233967 16 H 3.299615 2.729460 4.893413 5.897409 5.407404 17 S 2.586662 4.447396 5.941528 5.941528 4.447395 18 O 3.338438 4.967726 6.397632 6.397631 4.967724 19 O 3.685881 5.431114 7.075530 7.075531 5.431115 11 12 13 14 15 11 C 0.000000 12 H 1.108528 0.000000 13 H 1.109034 1.749002 0.000000 14 C 2.679433 3.593456 3.299743 0.000000 15 H 3.299743 4.333307 3.604625 1.109034 0.000000 16 H 3.593456 4.360658 4.333306 1.108528 1.749002 17 S 1.781500 2.433372 2.432799 1.781500 2.432799 18 O 2.639240 2.762315 3.519139 2.639241 3.519139 19 O 2.648448 3.303363 2.729744 2.648448 2.729743 16 17 18 19 16 H 0.000000 17 S 2.433372 0.000000 18 O 2.762315 1.445509 0.000000 19 O 3.303363 1.446202 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158985 0.6860642 0.6099201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5422300840 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998480221315E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079826 -0.000006992 0.000382234 2 6 0.000103747 0.000024701 -0.000091616 3 6 0.000122492 -0.000010219 -0.000607150 4 6 0.000122492 0.000009825 -0.000607159 5 6 0.000103751 -0.000024752 -0.000091612 6 6 0.000079826 0.000007259 0.000382228 7 1 0.000008314 0.000002160 -0.000008239 8 1 0.000001756 0.000003494 -0.000086612 9 1 0.000001756 -0.000003553 -0.000086610 10 1 0.000008314 -0.000002165 -0.000008238 11 6 0.000079669 0.000053493 0.000723777 12 1 0.000014016 -0.000043696 0.000083772 13 1 0.000013803 0.000038592 0.000100495 14 6 0.000079674 -0.000052998 0.000723802 15 1 0.000013807 -0.000038529 0.000100520 16 1 0.000014013 0.000043754 0.000083747 17 16 -0.000259069 0.000000021 0.000107969 18 8 -0.001308323 -0.000000154 -0.000244131 19 8 0.000720136 -0.000000245 -0.000857176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308323 RMS 0.000306042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013414241 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.36183 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728095 -0.710424 -0.209440 2 6 0 1.930095 -1.410017 -0.147581 3 6 0 3.136584 -0.697551 -0.075086 4 6 0 3.136517 0.697801 -0.075551 5 6 0 1.929960 1.410102 -0.148522 6 6 0 0.728027 0.710354 -0.209914 7 1 0 1.936178 -2.498354 -0.145642 8 1 0 4.078236 -1.242068 -0.014213 9 1 0 4.078117 1.242448 -0.015042 10 1 0 1.935939 2.498441 -0.147309 11 6 0 -0.623852 1.340362 -0.226164 12 1 0 -0.700705 2.175228 0.499199 13 1 0 -0.845680 1.811382 -1.205489 14 6 0 -0.623724 -1.340573 -0.225267 15 1 0 -0.845507 -1.812270 -1.204277 16 1 0 -0.700497 -2.174960 0.500655 17 16 0 -1.734023 -0.000032 0.153345 18 8 0 -2.016780 0.000429 1.570971 19 8 0 -2.838894 -0.000397 -0.779893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392143 0.000000 3 C 2.412268 1.403024 0.000000 4 C 2.793120 2.429719 1.395352 0.000000 5 C 2.438201 2.820119 2.429719 1.403024 0.000000 6 C 1.420778 2.438201 2.793120 2.412268 1.392143 7 H 2.158757 1.088356 2.165373 3.414840 3.908462 8 H 3.397677 2.158820 1.089455 2.157241 3.415719 9 H 3.882544 3.415719 2.157241 1.089455 2.158820 10 H 3.429222 3.908462 3.414840 2.165373 1.088356 11 C 2.456372 3.754119 4.279812 3.817846 2.555944 12 H 3.297063 4.493708 4.827779 4.151795 2.815202 13 H 3.135026 4.381953 4.840556 4.286574 2.997063 14 C 1.491560 2.555944 3.817845 4.279812 3.754119 15 H 2.163328 2.997062 4.286574 4.840557 4.381954 16 H 2.165635 2.815202 4.151795 4.827778 4.493707 17 S 2.588107 3.937560 4.925599 4.925599 3.937560 18 O 3.348061 4.529967 5.454708 5.454707 4.529966 19 O 3.681435 5.012993 6.057153 6.057154 5.012994 6 7 8 9 10 6 C 0.000000 7 H 3.429222 0.000000 8 H 3.882544 2.486753 0.000000 9 H 3.397677 4.312605 2.484516 0.000000 10 H 2.158757 4.996796 4.312605 2.486753 0.000000 11 C 1.491560 4.614757 5.368752 4.707725 2.810676 12 H 2.165635 5.404752 5.897439 4.896087 2.733923 13 H 2.163328 5.237923 5.915036 5.097512 3.054374 14 C 2.456372 2.810676 4.707725 5.368752 4.614757 15 H 3.135027 3.054373 5.097512 5.915037 5.237925 16 H 3.297063 2.733923 4.896086 5.897438 5.404751 17 S 2.588106 4.449875 5.945846 5.945846 4.449875 18 O 3.348061 4.981622 6.419177 6.419176 4.981621 19 O 3.681435 5.426175 7.069278 7.069279 5.426176 11 12 13 14 15 11 C 0.000000 12 H 1.108629 0.000000 13 H 1.109119 1.749103 0.000000 14 C 2.680936 3.590492 3.308311 0.000000 15 H 3.308312 4.338541 3.623653 1.109119 0.000000 16 H 3.590492 4.350189 4.338541 1.108629 1.749103 17 S 1.781338 2.432924 2.432448 1.781338 2.432448 18 O 2.639197 2.758713 3.515645 2.639198 3.515645 19 O 2.647765 3.307759 2.727009 2.647765 2.727009 16 17 18 19 16 H 0.000000 17 S 2.432924 0.000000 18 O 2.758714 1.445550 0.000000 19 O 3.307759 1.446261 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169254 0.6852131 0.6090948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932758904 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003583375 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075337 -0.000007380 0.000361645 2 6 0.000094495 0.000024170 -0.000087832 3 6 0.000107900 -0.000010107 -0.000575893 4 6 0.000107901 0.000009733 -0.000575915 5 6 0.000094497 -0.000024219 -0.000087830 6 6 0.000075336 0.000007629 0.000361638 7 1 0.000007555 0.000002118 -0.000007881 8 1 0.000000241 0.000003470 -0.000082043 9 1 0.000000242 -0.000003525 -0.000082044 10 1 0.000007555 -0.000002123 -0.000007884 11 6 0.000074695 0.000049939 0.000690555 12 1 0.000013378 -0.000043283 0.000078783 13 1 0.000013173 0.000035842 0.000097550 14 6 0.000074700 -0.000049471 0.000690585 15 1 0.000013178 -0.000035769 0.000097571 16 1 0.000013372 0.000043334 0.000078749 17 16 -0.000239346 0.000000023 0.000102712 18 8 -0.001236102 -0.000000153 -0.000248279 19 8 0.000701893 -0.000000228 -0.000804184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236102 RMS 0.000290588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014258252 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.60612 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729145 -0.710357 -0.203172 2 6 0 1.931635 -1.409927 -0.149122 3 6 0 3.138607 -0.697571 -0.085068 4 6 0 3.138540 0.697814 -0.085533 5 6 0 1.931500 1.410012 -0.150063 6 6 0 0.729077 0.710291 -0.203646 7 1 0 1.937672 -2.498271 -0.147290 8 1 0 4.080668 -1.242094 -0.030987 9 1 0 4.080550 1.242463 -0.031815 10 1 0 1.937433 2.498357 -0.148958 11 6 0 -0.622398 1.341095 -0.214142 12 1 0 -0.698110 2.169859 0.518453 13 1 0 -0.843750 1.820905 -1.189392 14 6 0 -0.622270 -1.341297 -0.213245 15 1 0 -0.843576 -1.821781 -1.188173 16 1 0 -0.697902 -2.169578 0.519904 17 16 0 -1.735283 -0.000031 0.153930 18 8 0 -2.033006 0.000428 1.568532 19 8 0 -2.830320 -0.000400 -0.790912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392229 0.000000 3 C 2.412389 1.402973 0.000000 4 C 2.793201 2.429658 1.395385 0.000000 5 C 2.438123 2.819939 2.429657 1.402973 0.000000 6 C 1.420649 2.438123 2.793201 2.412389 1.392229 7 H 2.158772 1.088362 2.165326 3.414800 3.908288 8 H 3.397808 2.158812 1.089454 2.157272 3.415665 9 H 3.882626 3.415665 2.157272 1.089454 2.158812 10 H 3.429103 3.908288 3.414800 2.165326 1.088362 11 C 2.456673 3.754388 4.279950 3.817722 2.555631 12 H 3.294457 4.491779 4.827710 4.153504 2.817646 13 H 3.139095 4.384426 4.839568 4.282343 2.991830 14 C 1.491478 2.555631 3.817722 4.279950 3.754388 15 H 2.163086 2.991830 4.282344 4.839568 4.384427 16 H 2.165324 2.817646 4.153504 4.827710 4.491779 17 S 2.589496 3.940296 4.929349 4.929349 3.940296 18 O 3.357622 4.545086 5.474228 5.474227 4.545085 19 O 3.676855 5.007482 6.050814 6.050814 5.007482 6 7 8 9 10 6 C 0.000000 7 H 3.429103 0.000000 8 H 3.882626 2.486753 0.000000 9 H 3.397808 4.312580 2.484557 0.000000 10 H 2.158772 4.996628 4.312580 2.486753 0.000000 11 C 1.491478 4.615101 5.368914 4.707514 2.810025 12 H 2.165324 5.402036 5.897459 4.898821 2.738509 13 H 2.163086 5.241904 5.913861 5.091493 3.045722 14 C 2.456673 2.810025 4.707514 5.368914 4.615101 15 H 3.139095 3.045721 5.091493 5.913862 5.241905 16 H 3.294456 2.738510 4.898821 5.897459 5.402035 17 S 2.589496 4.452250 5.949975 5.949975 4.452250 18 O 3.357621 4.995380 6.440445 6.440444 4.995378 19 O 3.676856 5.421010 7.062651 7.062652 5.421011 11 12 13 14 15 11 C 0.000000 12 H 1.108728 0.000000 13 H 1.109201 1.749203 0.000000 14 C 2.682392 3.587388 3.316842 0.000000 15 H 3.316842 4.343607 3.642686 1.109201 0.000000 16 H 3.587388 4.339438 4.343607 1.108728 1.749203 17 S 1.781182 2.432495 2.432109 1.781182 2.432109 18 O 2.639153 2.755185 3.512067 2.639153 3.512067 19 O 2.647110 3.312216 2.724408 2.647110 2.724408 16 17 18 19 16 H 0.000000 17 S 2.432495 0.000000 18 O 2.755186 1.445593 0.000000 19 O 3.312216 1.446316 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178957 0.6843996 0.6083058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464367067 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151237649 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070997 -0.000007799 0.000341634 2 6 0.000085697 0.000023660 -0.000084025 3 6 0.000094277 -0.000009955 -0.000545313 4 6 0.000094278 0.000009600 -0.000545329 5 6 0.000085698 -0.000023707 -0.000084025 6 6 0.000070998 0.000008038 0.000341626 7 1 0.000006839 0.000002078 -0.000007526 8 1 -0.000001169 0.000003448 -0.000077577 9 1 -0.000001169 -0.000003500 -0.000077577 10 1 0.000006839 -0.000002082 -0.000007528 11 6 0.000069840 0.000046487 0.000657632 12 1 0.000012739 -0.000042811 0.000073820 13 1 0.000012579 0.000033103 0.000094577 14 6 0.000069844 -0.000046037 0.000657653 15 1 0.000012582 -0.000033039 0.000094596 16 1 0.000012735 0.000042859 0.000073792 17 16 -0.000220701 0.000000022 0.000097512 18 8 -0.001165495 -0.000000150 -0.000251309 19 8 0.000682593 -0.000000213 -0.000752636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165495 RMS 0.000275459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015175462 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.85040 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730177 -0.710293 -0.196926 2 6 0 1.933102 -1.409841 -0.150675 3 6 0 3.140496 -0.697591 -0.095036 4 6 0 3.140429 0.697827 -0.095501 5 6 0 1.932967 1.409924 -0.151617 6 6 0 0.730109 0.710231 -0.197401 7 1 0 1.939093 -2.498191 -0.148949 8 1 0 4.082917 -1.242119 -0.047721 9 1 0 4.082798 1.242477 -0.048550 10 1 0 1.938854 2.498276 -0.150617 11 6 0 -0.620952 1.341803 -0.202071 12 1 0 -0.695513 2.164349 0.537759 13 1 0 -0.841855 1.830425 -1.173128 14 6 0 -0.620824 -1.341997 -0.201173 15 1 0 -0.841680 -1.831290 -1.171903 16 1 0 -0.695306 -2.164055 0.539207 17 16 0 -1.736484 -0.000031 0.154514 18 8 0 -2.049156 0.000426 1.565932 19 8 0 -2.821550 -0.000403 -0.801838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392313 0.000000 3 C 2.412505 1.402924 0.000000 4 C 2.793278 2.429598 1.395418 0.000000 5 C 2.438048 2.819765 2.429598 1.402924 0.000000 6 C 1.420524 2.438048 2.793278 2.412505 1.392313 7 H 2.158786 1.088368 2.165280 3.414761 3.908121 8 H 3.397935 2.158804 1.089453 2.157303 3.415613 9 H 3.882704 3.415613 2.157303 1.089453 2.158804 10 H 3.428988 3.908121 3.414761 2.165280 1.088368 11 C 2.456965 3.754648 4.280079 3.817597 2.555326 12 H 3.291796 4.489809 4.827638 4.155256 2.820160 13 H 3.143168 4.386926 4.838622 4.278159 2.986627 14 C 1.491399 2.555326 3.817597 4.280079 3.754647 15 H 2.162857 2.986627 4.278159 4.838623 4.386926 16 H 2.165021 2.820160 4.155256 4.827638 4.489809 17 S 2.590830 3.942913 4.932930 4.932929 3.942913 18 O 3.367118 4.560041 5.493499 5.493498 4.560040 19 O 3.672142 5.001724 6.044140 6.044140 5.001724 6 7 8 9 10 6 C 0.000000 7 H 3.428988 0.000000 8 H 3.882704 2.486754 0.000000 9 H 3.397935 4.312557 2.484596 0.000000 10 H 2.158786 4.996467 4.312557 2.486754 0.000000 11 C 1.491399 4.615431 5.369065 4.707303 2.809392 12 H 2.165021 5.399258 5.897474 4.901618 2.743221 13 H 2.162857 5.245906 5.912736 5.085525 3.037087 14 C 2.456965 2.809392 4.707303 5.369065 4.615431 15 H 3.143168 3.037086 5.085525 5.912736 5.245906 16 H 3.291796 2.743221 4.901618 5.897473 5.399258 17 S 2.590830 4.454521 5.953915 5.953915 4.454520 18 O 3.367118 5.008995 6.461432 6.461432 5.008994 19 O 3.672142 5.415619 7.055651 7.055651 5.415620 11 12 13 14 15 11 C 0.000000 12 H 1.108823 0.000000 13 H 1.109279 1.749301 0.000000 14 C 2.683801 3.584140 3.325329 0.000000 15 H 3.325329 4.348498 3.661715 1.109279 0.000000 16 H 3.584140 4.328404 4.348498 1.108823 1.749301 17 S 1.781034 2.432085 2.431782 1.781034 2.431782 18 O 2.639108 2.751736 3.508407 2.639108 3.508407 19 O 2.646483 3.316731 2.721944 2.646483 2.721944 16 17 18 19 16 H 0.000000 17 S 2.432085 0.000000 18 O 2.751736 1.445637 0.000000 19 O 3.316731 1.446367 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188108 0.6836234 0.6075531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017116199 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291137379 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066790 -0.000008185 0.000322163 2 6 0.000077404 0.000023171 -0.000080187 3 6 0.000081558 -0.000009824 -0.000515381 4 6 0.000081558 0.000009488 -0.000515395 5 6 0.000077406 -0.000023217 -0.000080182 6 6 0.000066790 0.000008409 0.000322155 7 1 0.000006164 0.000002039 -0.000007168 8 1 -0.000002476 0.000003427 -0.000073213 9 1 -0.000002476 -0.000003476 -0.000073211 10 1 0.000006164 -0.000002043 -0.000007168 11 6 0.000065111 0.000043159 0.000624998 12 1 0.000012105 -0.000042279 0.000068901 13 1 0.000012012 0.000030387 0.000091573 14 6 0.000065115 -0.000042733 0.000625020 15 1 0.000012015 -0.000030325 0.000091592 16 1 0.000012100 0.000042326 0.000068872 17 16 -0.000203158 0.000000021 0.000092388 18 8 -0.001096475 -0.000000144 -0.000253255 19 8 0.000662294 -0.000000198 -0.000702503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096475 RMS 0.000260643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016174571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.09468 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731191 -0.710231 -0.190703 2 6 0 1.934495 -1.409758 -0.152241 3 6 0 3.142251 -0.697610 -0.104989 4 6 0 3.142184 0.697840 -0.105455 5 6 0 1.934361 1.409841 -0.153182 6 6 0 0.731123 0.710173 -0.191177 7 1 0 1.940441 -2.498114 -0.150618 8 1 0 4.084982 -1.242143 -0.064416 9 1 0 4.084863 1.242490 -0.065246 10 1 0 1.940202 2.498198 -0.152286 11 6 0 -0.619516 1.342486 -0.189953 12 1 0 -0.692916 2.158696 0.557113 13 1 0 -0.839996 1.839937 -1.156698 14 6 0 -0.619387 -1.342672 -0.189055 15 1 0 -0.839821 -1.840791 -1.155468 16 1 0 -0.692710 -2.158390 0.558556 17 16 0 -1.737626 -0.000031 0.155095 18 8 0 -2.065230 0.000424 1.563168 19 8 0 -2.812587 -0.000406 -0.812670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392394 0.000000 3 C 2.412616 1.402876 0.000000 4 C 2.793353 2.429541 1.395450 0.000000 5 C 2.437977 2.819599 2.429541 1.402876 0.000000 6 C 1.420404 2.437977 2.793353 2.412616 1.392394 7 H 2.158800 1.088373 2.165235 3.414725 3.907960 8 H 3.398057 2.158796 1.089451 2.157333 3.415563 9 H 3.882779 3.415563 2.157333 1.089451 2.158796 10 H 3.428877 3.907960 3.414725 2.165235 1.088373 11 C 2.457246 3.754896 4.280198 3.817472 2.555029 12 H 3.289081 4.487799 4.827563 4.157053 2.822745 13 H 3.147243 4.389449 4.837719 4.274022 2.981457 14 C 1.491324 2.555029 3.817472 4.280198 3.754896 15 H 2.162641 2.981457 4.274022 4.837720 4.389449 16 H 2.164727 2.822745 4.157053 4.827563 4.487799 17 S 2.592106 3.945410 4.936340 4.936340 3.945410 18 O 3.376546 4.574827 5.512518 5.512518 4.574827 19 O 3.667296 4.995722 6.037135 6.037135 4.995722 6 7 8 9 10 6 C 0.000000 7 H 3.428877 0.000000 8 H 3.882779 2.486755 0.000000 9 H 3.398057 4.312534 2.484633 0.000000 10 H 2.158800 4.996312 4.312534 2.486755 0.000000 11 C 1.491324 4.615748 5.369205 4.707093 2.808780 12 H 2.164727 5.396419 5.897484 4.904481 2.748057 13 H 2.162641 5.249926 5.911659 5.079611 3.028474 14 C 2.457246 2.808780 4.707093 5.369205 4.615748 15 H 3.147243 3.028473 5.079611 5.911659 5.249926 16 H 3.289081 2.748058 4.904481 5.897483 5.396418 17 S 2.592106 4.456686 5.957666 5.957666 4.456686 18 O 3.376546 5.022465 6.482137 6.482137 5.022464 19 O 3.667296 5.410003 7.048280 7.048280 5.410003 11 12 13 14 15 11 C 0.000000 12 H 1.108916 0.000000 13 H 1.109354 1.749397 0.000000 14 C 2.685158 3.580748 3.333767 0.000000 15 H 3.333768 4.353207 3.680729 1.109354 0.000000 16 H 3.580748 4.317086 4.353207 1.108916 1.749397 17 S 1.780893 2.431695 2.431466 1.780893 2.431466 18 O 2.639063 2.748369 3.504666 2.639063 3.504666 19 O 2.645883 3.321300 2.719620 2.645883 2.719620 16 17 18 19 16 H 0.000000 17 S 2.431695 0.000000 18 O 2.748369 1.445681 0.000000 19 O 3.321300 1.446413 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196723 0.6828846 0.6068364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590993132 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423429946 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062726 -0.000008563 0.000303213 2 6 0.000069584 0.000022705 -0.000076320 3 6 0.000069725 -0.000009690 -0.000486077 4 6 0.000069724 0.000009372 -0.000486088 5 6 0.000069586 -0.000022749 -0.000076312 6 6 0.000062726 0.000008773 0.000303203 7 1 0.000005529 0.000002002 -0.000006808 8 1 -0.000003683 0.000003406 -0.000068948 9 1 -0.000003683 -0.000003453 -0.000068946 10 1 0.000005529 -0.000002006 -0.000006808 11 6 0.000060500 0.000039955 0.000592657 12 1 0.000011474 -0.000041691 0.000064022 13 1 0.000011474 0.000027694 0.000088541 14 6 0.000060503 -0.000039552 0.000592679 15 1 0.000011476 -0.000027634 0.000088559 16 1 0.000011469 0.000041734 0.000063994 17 16 -0.000186676 0.000000020 0.000087338 18 8 -0.001029021 -0.000000139 -0.000254145 19 8 0.000641038 -0.000000184 -0.000653753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029021 RMS 0.000246132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017269040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.33896 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732185 -0.710171 -0.184499 2 6 0 1.935815 -1.409679 -0.153817 3 6 0 3.143872 -0.697628 -0.114928 4 6 0 3.143805 0.697852 -0.115394 5 6 0 1.935681 1.409761 -0.154759 6 6 0 0.732118 0.710118 -0.184974 7 1 0 1.941716 -2.498040 -0.152296 8 1 0 4.086864 -1.242166 -0.081074 9 1 0 4.086745 1.242502 -0.081904 10 1 0 1.941477 2.498124 -0.153965 11 6 0 -0.618089 1.343143 -0.177790 12 1 0 -0.690320 2.152903 0.576507 13 1 0 -0.838172 1.849437 -1.140107 14 6 0 -0.617960 -1.343320 -0.176892 15 1 0 -0.837995 -1.850279 -1.138870 16 1 0 -0.690114 -2.152583 0.577946 17 16 0 -1.738709 -0.000031 0.155675 18 8 0 -2.081223 0.000422 1.560243 19 8 0 -2.803431 -0.000409 -0.823406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392472 0.000000 3 C 2.412723 1.402829 0.000000 4 C 2.793424 2.429486 1.395480 0.000000 5 C 2.437908 2.819440 2.429486 1.402829 0.000000 6 C 1.420289 2.437908 2.793424 2.412723 1.392472 7 H 2.158814 1.088378 2.165193 3.414690 3.907807 8 H 3.398174 2.158787 1.089450 2.157361 3.415514 9 H 3.882851 3.415514 2.157361 1.089450 2.158787 10 H 3.428771 3.907807 3.414690 2.165193 1.088378 11 C 2.457516 3.755134 4.280309 3.817347 2.554742 12 H 3.286312 4.485750 4.827488 4.158896 2.825401 13 H 3.151318 4.391994 4.836859 4.269933 2.976320 14 C 1.491251 2.554742 3.817347 4.280309 3.755134 15 H 2.162438 2.976320 4.269933 4.836860 4.391994 16 H 2.164442 2.825401 4.158896 4.827488 4.485749 17 S 2.593325 3.947787 4.939581 4.939581 3.947786 18 O 3.385902 4.589443 5.531283 5.531283 4.589442 19 O 3.662315 4.989474 6.029799 6.029799 4.989474 6 7 8 9 10 6 C 0.000000 7 H 3.428771 0.000000 8 H 3.882851 2.486756 0.000000 9 H 3.398174 4.312513 2.484668 0.000000 10 H 2.158814 4.996164 4.312513 2.486756 0.000000 11 C 1.491251 4.616052 5.369335 4.706887 2.808189 12 H 2.164442 5.393518 5.897491 4.907412 2.753021 13 H 2.162438 5.253961 5.910629 5.073753 3.019887 14 C 2.457516 2.808189 4.706887 5.369335 4.616052 15 H 3.151318 3.019887 5.073753 5.910630 5.253961 16 H 3.286312 2.753021 4.907412 5.897490 5.393518 17 S 2.593325 4.458746 5.961229 5.961229 4.458746 18 O 3.385902 5.035786 6.502557 6.502557 5.035785 19 O 3.662315 5.404162 7.040539 7.040539 5.404163 11 12 13 14 15 11 C 0.000000 12 H 1.109005 0.000000 13 H 1.109426 1.749490 0.000000 14 C 2.686463 3.577209 3.342152 0.000000 15 H 3.342152 4.357728 3.699717 1.109426 0.000000 16 H 3.577208 4.305486 4.357728 1.109005 1.749490 17 S 1.780759 2.431325 2.431162 1.780759 2.431162 18 O 2.639018 2.745090 3.500846 2.639018 3.500846 19 O 2.645312 3.325921 2.717439 2.645312 2.717439 16 17 18 19 16 H 0.000000 17 S 2.431325 0.000000 18 O 2.745090 1.445727 0.000000 19 O 3.325921 1.446456 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204817 0.6821829 0.6061558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185989357 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548257432 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058816 -0.000008950 0.000284759 2 6 0.000062208 0.000022261 -0.000072433 3 6 0.000058759 -0.000009538 -0.000457377 4 6 0.000058759 0.000009238 -0.000457383 5 6 0.000062210 -0.000022303 -0.000072417 6 6 0.000058816 0.000009148 0.000284747 7 1 0.000004934 0.000001966 -0.000006450 8 1 -0.000004795 0.000003386 -0.000064782 9 1 -0.000004795 -0.000003430 -0.000064778 10 1 0.000004934 -0.000001970 -0.000006447 11 6 0.000056004 0.000036872 0.000560607 12 1 0.000010847 -0.000041043 0.000059186 13 1 0.000010962 0.000025027 0.000085481 14 6 0.000056007 -0.000036491 0.000560630 15 1 0.000010964 -0.000024971 0.000085497 16 1 0.000010844 0.000041084 0.000059160 17 16 -0.000171224 0.000000019 0.000082363 18 8 -0.000963106 -0.000000131 -0.000254005 19 8 0.000618857 -0.000000174 -0.000606357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963106 RMS 0.000231913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018480124 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.58324 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733161 -0.710114 -0.178316 2 6 0 1.937061 -1.409604 -0.155404 3 6 0 3.145360 -0.697647 -0.124853 4 6 0 3.145293 0.697864 -0.125319 5 6 0 1.936926 1.409685 -0.156345 6 6 0 0.733093 0.710065 -0.178791 7 1 0 1.942917 -2.497970 -0.153983 8 1 0 4.088565 -1.242188 -0.097695 9 1 0 4.088446 1.242513 -0.098524 10 1 0 1.942678 2.498053 -0.155651 11 6 0 -0.616671 1.343772 -0.165584 12 1 0 -0.687727 2.146968 0.595935 13 1 0 -0.836381 1.858919 -1.123355 14 6 0 -0.616543 -1.343941 -0.164685 15 1 0 -0.836203 -1.859750 -1.122112 16 1 0 -0.687521 -2.146634 0.597371 17 16 0 -1.739733 -0.000031 0.156252 18 8 0 -2.097133 0.000420 1.557154 19 8 0 -2.794085 -0.000412 -0.834044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392547 0.000000 3 C 2.412824 1.402784 0.000000 4 C 2.793491 2.429434 1.395510 0.000000 5 C 2.437843 2.819289 2.429434 1.402784 0.000000 6 C 1.420179 2.437843 2.793491 2.412824 1.392547 7 H 2.158827 1.088383 2.165152 3.414657 3.907660 8 H 3.398285 2.158779 1.089449 2.157388 3.415468 9 H 3.882919 3.415468 2.157388 1.089449 2.158779 10 H 3.428670 3.907660 3.414657 2.165152 1.088383 11 C 2.457775 3.755360 4.280412 3.817224 2.554465 12 H 3.283489 4.483661 4.827413 4.160788 2.828129 13 H 3.155390 4.394559 4.836041 4.265895 2.971221 14 C 1.491182 2.554465 3.817224 4.280412 3.755360 15 H 2.162248 2.971221 4.265895 4.836042 4.394560 16 H 2.164167 2.828129 4.160788 4.827413 4.483661 17 S 2.594485 3.950042 4.942653 4.942653 3.950042 18 O 3.395185 4.603884 5.549791 5.549791 4.603883 19 O 3.657200 4.982982 6.022133 6.022133 4.982982 6 7 8 9 10 6 C 0.000000 7 H 3.428670 0.000000 8 H 3.882919 2.486757 0.000000 9 H 3.398285 4.312492 2.484702 0.000000 10 H 2.158827 4.996023 4.312492 2.486757 0.000000 11 C 1.491182 4.616342 5.369455 4.706685 2.807621 12 H 2.164167 5.390558 5.897496 4.910412 2.758111 13 H 2.162248 5.258009 5.909648 5.067954 3.011331 14 C 2.457775 2.807621 4.706685 5.369455 4.616342 15 H 3.155391 3.011331 5.067954 5.909648 5.258010 16 H 3.283489 2.758111 4.910411 5.897496 5.390557 17 S 2.594485 4.460701 5.964604 5.964603 4.460701 18 O 3.395185 5.048956 6.522689 6.522688 5.048955 19 O 3.657200 5.398098 7.032431 7.032431 5.398098 11 12 13 14 15 11 C 0.000000 12 H 1.109091 0.000000 13 H 1.109493 1.749580 0.000000 14 C 2.687713 3.573521 3.350476 0.000000 15 H 3.350476 4.362054 3.718668 1.109493 0.000000 16 H 3.573521 4.293602 4.362054 1.109091 1.749580 17 S 1.780632 2.430975 2.430871 1.780632 2.430871 18 O 2.638975 2.741903 3.496948 2.638975 3.496948 19 O 2.644768 3.330589 2.715404 2.644768 2.715403 16 17 18 19 16 H 0.000000 17 S 2.430975 0.000000 18 O 2.741903 1.445774 0.000000 19 O 3.330589 1.446494 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212402 0.6815184 0.6055110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802097960 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665756417 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055027 -0.000009274 0.000266774 2 6 0.000055340 0.000021841 -0.000068515 3 6 0.000048596 -0.000009437 -0.000429256 4 6 0.000048595 0.000009156 -0.000429275 5 6 0.000055343 -0.000021882 -0.000068512 6 6 0.000055025 0.000009457 0.000266770 7 1 0.000004378 0.000001933 -0.000006087 8 1 -0.000005816 0.000003367 -0.000060703 9 1 -0.000005815 -0.000003408 -0.000060705 10 1 0.000004378 -0.000001936 -0.000006091 11 6 0.000051631 0.000033935 0.000528844 12 1 0.000010225 -0.000040338 0.000054400 13 1 0.000010473 0.000022391 0.000082389 14 6 0.000051635 -0.000033577 0.000528864 15 1 0.000010477 -0.000022330 0.000082402 16 1 0.000010220 0.000040372 0.000054369 17 16 -0.000156772 0.000000019 0.000077475 18 8 -0.000898705 -0.000000134 -0.000252827 19 8 0.000595762 -0.000000154 -0.000560316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898705 RMS 0.000217976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019807096 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.82753 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734116 -0.710059 -0.172152 2 6 0 1.938232 -1.409532 -0.156999 3 6 0 3.146715 -0.697664 -0.134763 4 6 0 3.146648 0.697875 -0.135229 5 6 0 1.938097 1.409612 -0.157941 6 6 0 0.734048 0.710014 -0.172626 7 1 0 1.944045 -2.497904 -0.155676 8 1 0 4.090085 -1.242209 -0.114279 9 1 0 4.089966 1.242524 -0.115109 10 1 0 1.943806 2.497985 -0.157345 11 6 0 -0.615264 1.344373 -0.153337 12 1 0 -0.685137 2.140891 0.615391 13 1 0 -0.834623 1.868377 -1.106446 14 6 0 -0.615135 -1.344534 -0.152439 15 1 0 -0.834444 -1.869196 -1.105197 16 1 0 -0.684933 -2.140545 0.616822 17 16 0 -1.740698 -0.000031 0.156826 18 8 0 -2.112958 0.000418 1.553902 19 8 0 -2.784548 -0.000415 -0.844581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392619 0.000000 3 C 2.412920 1.402741 0.000000 4 C 2.793556 2.429384 1.395539 0.000000 5 C 2.437782 2.819145 2.429384 1.402741 0.000000 6 C 1.420073 2.437782 2.793556 2.412920 1.392619 7 H 2.158839 1.088388 2.165113 3.414626 3.907521 8 H 3.398391 2.158771 1.089448 2.157415 3.415423 9 H 3.882984 3.415423 2.157415 1.089448 2.158771 10 H 3.428574 3.907521 3.414626 2.165113 1.088388 11 C 2.458022 3.755575 4.280508 3.817102 2.554199 12 H 3.280613 4.481535 4.827341 4.162729 2.830931 13 H 3.159459 4.397143 4.835265 4.261908 2.966160 14 C 1.491116 2.554199 3.817102 4.280508 3.755575 15 H 2.162072 2.966160 4.261908 4.835265 4.397143 16 H 2.163901 2.830931 4.162729 4.827341 4.481535 17 S 2.595586 3.952177 4.945555 4.945555 3.952177 18 O 3.404390 4.618147 5.568040 5.568040 4.618147 19 O 3.651952 4.976246 6.014140 6.014140 4.976247 6 7 8 9 10 6 C 0.000000 7 H 3.428574 0.000000 8 H 3.882984 2.486759 0.000000 9 H 3.398391 4.312473 2.484733 0.000000 10 H 2.158839 4.995889 4.312473 2.486759 0.000000 11 C 1.491116 4.616617 5.369566 4.706488 2.807076 12 H 2.163901 5.387538 5.897503 4.913483 2.763328 13 H 2.162072 5.262069 5.908713 5.062215 3.002810 14 C 2.458022 2.807076 4.706488 5.369566 4.616617 15 H 3.159459 3.002810 5.062215 5.908713 5.262069 16 H 3.280613 2.763328 4.913483 5.897503 5.387538 17 S 2.595586 4.462550 5.967791 5.967791 4.462550 18 O 3.404390 5.061970 6.542530 6.542530 5.061970 19 O 3.651952 5.391811 7.023957 7.023957 5.391811 11 12 13 14 15 11 C 0.000000 12 H 1.109174 0.000000 13 H 1.109557 1.749667 0.000000 14 C 2.688907 3.569685 3.358735 0.000000 15 H 3.358735 4.366179 3.737573 1.109557 0.000000 16 H 3.569685 4.281436 4.366179 1.109174 1.749667 17 S 1.780512 2.430645 2.430592 1.780512 2.430592 18 O 2.638933 2.738813 3.492973 2.638933 3.492974 19 O 2.644252 3.335302 2.713516 2.644252 2.713515 16 17 18 19 16 H 0.000000 17 S 2.430645 0.000000 18 O 2.738813 1.445821 0.000000 19 O 3.335302 1.446527 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219492 0.6808908 0.6049021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439299908 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776057690 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051384 -0.000009590 0.000249250 2 6 0.000048913 0.000021439 -0.000064601 3 6 0.000039242 -0.000009326 -0.000401710 4 6 0.000039242 0.000009061 -0.000401706 5 6 0.000048913 -0.000021478 -0.000064582 6 6 0.000051384 0.000009764 0.000249233 7 1 0.000003859 0.000001901 -0.000005734 8 1 -0.000006745 0.000003349 -0.000056721 9 1 -0.000006746 -0.000003389 -0.000056713 10 1 0.000003858 -0.000001904 -0.000005728 11 6 0.000047371 0.000031136 0.000497363 12 1 0.000009606 -0.000039570 0.000049655 13 1 0.000010011 0.000019778 0.000079265 14 6 0.000047374 -0.000030797 0.000497382 15 1 0.000010011 -0.000019731 0.000079279 16 1 0.000009604 0.000039606 0.000049635 17 16 -0.000143282 0.000000016 0.000072659 18 8 -0.000835786 -0.000000121 -0.000250648 19 8 0.000571787 -0.000000146 -0.000515578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835786 RMS 0.000204309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021280220 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.07181 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735051 -0.710007 -0.166005 2 6 0 1.939328 -1.409464 -0.158603 3 6 0 3.147937 -0.697681 -0.144659 4 6 0 3.147870 0.697885 -0.145125 5 6 0 1.939193 1.409543 -0.159545 6 6 0 0.734983 0.709966 -0.166479 7 1 0 1.945099 -2.497841 -0.157377 8 1 0 4.091425 -1.242230 -0.130829 9 1 0 4.091306 1.242533 -0.131658 10 1 0 1.944860 2.497921 -0.159046 11 6 0 -0.613867 1.344944 -0.141052 12 1 0 -0.682554 2.134674 0.634868 13 1 0 -0.832896 1.877806 -1.089383 14 6 0 -0.613738 -1.345097 -0.140153 15 1 0 -0.832717 -1.878614 -1.088127 16 1 0 -0.682349 -2.134314 0.636296 17 16 0 -1.741604 -0.000031 0.157398 18 8 0 -2.128694 0.000417 1.550487 19 8 0 -2.774823 -0.000419 -0.855017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392687 0.000000 3 C 2.413012 1.402699 0.000000 4 C 2.793617 2.429337 1.395567 0.000000 5 C 2.437723 2.819008 2.429337 1.402699 0.000000 6 C 1.419974 2.437723 2.793617 2.413012 1.392687 7 H 2.158851 1.088392 2.165076 3.414597 3.907389 8 H 3.398491 2.158764 1.089447 2.157440 3.415381 9 H 3.883045 3.415381 2.157440 1.089447 2.158764 10 H 3.428482 3.907389 3.414597 2.165076 1.088392 11 C 2.458257 3.755779 4.280596 3.816984 2.553944 12 H 3.277684 4.479373 4.827272 4.164721 2.833807 13 H 3.163521 4.399742 4.834529 4.257974 2.961140 14 C 1.491053 2.553944 3.816984 4.280596 3.755779 15 H 2.161909 2.961140 4.257974 4.834530 4.399742 16 H 2.163645 2.833807 4.164721 4.827272 4.479372 17 S 2.596628 3.954190 4.948289 4.948289 3.954190 18 O 3.413514 4.632230 5.586026 5.586026 4.632230 19 O 3.646570 4.969268 6.005820 6.005820 4.969268 6 7 8 9 10 6 C 0.000000 7 H 3.428482 0.000000 8 H 3.883045 2.486761 0.000000 9 H 3.398491 4.312455 2.484763 0.000000 10 H 2.158851 4.995762 4.312455 2.486761 0.000000 11 C 1.491053 4.616879 5.369669 4.706297 2.806557 12 H 2.163645 5.384460 5.897512 4.916626 2.768673 13 H 2.161909 5.266135 5.907824 5.056538 2.994328 14 C 2.458257 2.806557 4.706297 5.369669 4.616879 15 H 3.163522 2.994327 5.056538 5.907825 5.266136 16 H 3.277684 2.768673 4.916626 5.897511 5.384459 17 S 2.596628 4.464293 5.970792 5.970792 4.464293 18 O 3.413514 5.074828 6.562078 6.562078 5.074827 19 O 3.646570 5.385302 7.015120 7.015120 5.385303 11 12 13 14 15 11 C 0.000000 12 H 1.109254 0.000000 13 H 1.109616 1.749751 0.000000 14 C 2.690042 3.565698 3.366924 0.000000 15 H 3.366924 4.370097 3.756421 1.109616 0.000000 16 H 3.565698 4.268989 4.370097 1.109254 1.749751 17 S 1.780399 2.430335 2.430326 1.780399 2.430326 18 O 2.638894 2.735824 3.488925 2.638894 3.488925 19 O 2.643762 3.340055 2.711778 2.643762 2.711778 16 17 18 19 16 H 0.000000 17 S 2.430335 0.000000 18 O 2.735824 1.445868 0.000000 19 O 3.340056 1.446557 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226100 0.6803001 0.6043289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097582965 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879286068 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047898 -0.000009917 0.000232129 2 6 0.000042899 0.000021065 -0.000060651 3 6 0.000030678 -0.000009201 -0.000374677 4 6 0.000030677 0.000008954 -0.000374704 5 6 0.000042903 -0.000021102 -0.000060650 6 6 0.000047894 0.000010075 0.000232133 7 1 0.000003376 0.000001871 -0.000005371 8 1 -0.000007593 0.000003332 -0.000052812 9 1 -0.000007591 -0.000003367 -0.000052818 10 1 0.000003376 -0.000001874 -0.000005376 11 6 0.000043221 0.000028465 0.000466155 12 1 0.000008996 -0.000038748 0.000044972 13 1 0.000009566 0.000017213 0.000076115 14 6 0.000043224 -0.000028151 0.000466172 15 1 0.000009570 -0.000017151 0.000076124 16 1 0.000008990 0.000038775 0.000044938 17 16 -0.000130738 0.000000020 0.000067923 18 8 -0.000774312 -0.000000128 -0.000247483 19 8 0.000546966 -0.000000129 -0.000472117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774312 RMS 0.000190899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022926797 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.31609 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735965 -0.709958 -0.159874 2 6 0 1.940349 -1.409401 -0.160214 3 6 0 3.149026 -0.697698 -0.154540 4 6 0 3.148959 0.697895 -0.155006 5 6 0 1.940214 1.409479 -0.161157 6 6 0 0.735897 0.709921 -0.160349 7 1 0 1.946078 -2.497781 -0.159083 8 1 0 4.092585 -1.242249 -0.147343 9 1 0 4.092466 1.242541 -0.148174 10 1 0 1.945840 2.497861 -0.160753 11 6 0 -0.612480 1.345486 -0.128730 12 1 0 -0.679977 2.128317 0.654361 13 1 0 -0.831200 1.887203 -1.072168 14 6 0 -0.612351 -1.345630 -0.127831 15 1 0 -0.831020 -1.887998 -1.070907 16 1 0 -0.679773 -2.127945 0.655783 17 16 0 -1.742451 -0.000030 0.157967 18 8 0 -2.144338 0.000414 1.546909 19 8 0 -2.764912 -0.000421 -0.865348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392752 0.000000 3 C 2.413098 1.402660 0.000000 4 C 2.793674 2.429293 1.395593 0.000000 5 C 2.437668 2.818879 2.429293 1.402660 0.000000 6 C 1.419879 2.437668 2.793674 2.413098 1.392752 7 H 2.158863 1.088397 2.165042 3.414570 3.907265 8 H 3.398586 2.158756 1.089446 2.157463 3.415341 9 H 3.883103 3.415341 2.157463 1.089446 2.158756 10 H 3.428395 3.907265 3.414570 2.165042 1.088397 11 C 2.458480 3.755972 4.280677 3.816869 2.553702 12 H 3.274702 4.477174 4.827208 4.166765 2.836758 13 H 3.167575 4.402356 4.833834 4.254093 2.956163 14 C 1.490994 2.553702 3.816869 4.280677 3.755972 15 H 2.161759 2.956163 4.254093 4.833834 4.402356 16 H 2.163400 2.836758 4.166765 4.827209 4.477174 17 S 2.597608 3.956081 4.950853 4.950853 3.956081 18 O 3.422555 4.646129 5.603748 5.603748 4.646129 19 O 3.641054 4.962047 5.997175 5.997175 4.962047 6 7 8 9 10 6 C 0.000000 7 H 3.428395 0.000000 8 H 3.883103 2.486763 0.000000 9 H 3.398586 4.312437 2.484791 0.000000 10 H 2.158863 4.995642 4.312437 2.486763 0.000000 11 C 1.490994 4.617125 5.369763 4.706113 2.806063 12 H 2.163400 5.381324 5.897524 4.919845 2.774145 13 H 2.161759 5.270208 5.906982 5.050925 2.985889 14 C 2.458480 2.806063 4.706113 5.369763 4.617125 15 H 3.167575 2.985889 5.050925 5.906982 5.270207 16 H 3.274702 2.774145 4.919845 5.897524 5.381324 17 S 2.597608 4.465930 5.973606 5.973606 4.465930 18 O 3.422555 5.087524 6.581331 6.581331 5.087524 19 O 3.641054 5.378573 7.005921 7.005921 5.378573 11 12 13 14 15 11 C 0.000000 12 H 1.109330 0.000000 13 H 1.109672 1.749831 0.000000 14 C 2.691116 3.561560 3.375037 0.000000 15 H 3.375037 4.373803 3.775201 1.109672 0.000000 16 H 3.561560 4.256262 4.373803 1.109330 1.749831 17 S 1.780293 2.430046 2.430074 1.780293 2.430074 18 O 2.638858 2.732941 3.484805 2.638858 3.484805 19 O 2.643300 3.344847 2.710192 2.643300 2.710191 16 17 18 19 16 H 0.000000 17 S 2.430046 0.000000 18 O 2.732941 1.445916 0.000000 19 O 3.344846 1.446582 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232239 0.6797462 0.6037913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776945075 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975560196 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044513 -0.000010156 0.000215434 2 6 0.000037402 0.000020714 -0.000056720 3 6 0.000022824 -0.000009150 -0.000348188 4 6 0.000022825 0.000008919 -0.000348173 5 6 0.000037401 -0.000020747 -0.000056704 6 6 0.000044513 0.000010308 0.000215413 7 1 0.000002930 0.000001843 -0.000005020 8 1 -0.000008354 0.000003315 -0.000048998 9 1 -0.000008355 -0.000003350 -0.000048989 10 1 0.000002929 -0.000001846 -0.000005014 11 6 0.000039180 0.000025953 0.000435211 12 1 0.000008389 -0.000037861 0.000040325 13 1 0.000009145 0.000014665 0.000072930 14 6 0.000039183 -0.000025655 0.000435228 15 1 0.000009145 -0.000014625 0.000072939 16 1 0.000008387 0.000037891 0.000040308 17 16 -0.000119068 0.000000011 0.000063301 18 8 -0.000714255 -0.000000110 -0.000243343 19 8 0.000521266 -0.000000118 -0.000429941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714255 RMS 0.000177736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024777177 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.56037 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736858 -0.709911 -0.153759 2 6 0 1.941294 -1.409341 -0.161833 3 6 0 3.149983 -0.697713 -0.164407 4 6 0 3.149916 0.697904 -0.164873 5 6 0 1.941159 1.409418 -0.162774 6 6 0 0.736791 0.709879 -0.154234 7 1 0 1.946984 -2.497726 -0.160795 8 1 0 4.093566 -1.242267 -0.163825 9 1 0 4.093448 1.242549 -0.164655 10 1 0 1.946745 2.497804 -0.162463 11 6 0 -0.611104 1.345996 -0.116374 12 1 0 -0.677408 2.121822 0.673861 13 1 0 -0.829534 1.896559 -1.054806 14 6 0 -0.610975 -1.346132 -0.115474 15 1 0 -0.829353 -1.897344 -1.053537 16 1 0 -0.677205 -2.121435 0.675280 17 16 0 -1.743240 -0.000030 0.158533 18 8 0 -2.159888 0.000413 1.543168 19 8 0 -2.754815 -0.000424 -0.875574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392814 0.000000 3 C 2.413179 1.402622 0.000000 4 C 2.793728 2.429251 1.395618 0.000000 5 C 2.437617 2.818758 2.429251 1.402622 0.000000 6 C 1.419790 2.437617 2.793728 2.413179 1.392814 7 H 2.158873 1.088400 2.165009 3.414545 3.907148 8 H 3.398675 2.158749 1.089445 2.157485 3.415303 9 H 3.883157 3.415303 2.157485 1.089445 2.158749 10 H 3.428314 3.907148 3.414545 2.165009 1.088400 11 C 2.458690 3.756152 4.280751 3.816759 2.553472 12 H 3.271669 4.474940 4.827152 4.168864 2.839784 13 H 3.171618 4.404981 4.833179 4.250268 2.951232 14 C 1.490939 2.553472 3.816759 4.280751 3.756152 15 H 2.161623 2.951231 4.250268 4.833179 4.404982 16 H 2.163165 2.839784 4.168864 4.827151 4.474940 17 S 2.598527 3.957850 4.953249 4.953249 3.957850 18 O 3.431510 4.659842 5.621203 5.621203 4.659841 19 O 3.635405 4.954585 5.988206 5.988206 4.954585 6 7 8 9 10 6 C 0.000000 7 H 3.428314 0.000000 8 H 3.883157 2.486765 0.000000 9 H 3.398675 4.312421 2.484817 0.000000 10 H 2.158873 4.995530 4.312421 2.486765 0.000000 11 C 1.490939 4.617357 5.369850 4.705937 2.805598 12 H 2.163165 5.378132 5.897543 4.923139 2.779745 13 H 2.161623 5.274282 5.906183 5.045379 2.977498 14 C 2.458690 2.805598 4.705937 5.369850 4.617357 15 H 3.171618 2.977498 5.045379 5.906184 5.274282 16 H 3.271669 2.779745 4.923139 5.897543 5.378131 17 S 2.598527 4.467460 5.976234 5.976234 4.467460 18 O 3.431510 5.100057 6.600286 6.600286 5.100057 19 O 3.635405 5.371623 6.996363 6.996363 5.371624 11 12 13 14 15 11 C 0.000000 12 H 1.109402 0.000000 13 H 1.109723 1.749907 0.000000 14 C 2.692128 3.557269 3.383069 0.000000 15 H 3.383070 4.377291 3.793903 1.109723 0.000000 16 H 3.557269 4.243257 4.377291 1.109402 1.749907 17 S 1.780194 2.429777 2.429835 1.780194 2.429835 18 O 2.638827 2.730168 3.480615 2.638827 3.480615 19 O 2.642864 3.349671 2.708759 2.642864 2.708759 16 17 18 19 16 H 0.000000 17 S 2.429777 0.000000 18 O 2.730168 1.445963 0.000000 19 O 3.349671 1.446604 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237919 0.6792290 0.6032893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477350286 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064992290 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041292 -0.000010413 0.000199082 2 6 0.000032292 0.000020383 -0.000052773 3 6 0.000015720 -0.000009077 -0.000322141 4 6 0.000015720 0.000008863 -0.000322167 5 6 0.000032296 -0.000020416 -0.000052766 6 6 0.000041289 0.000010546 0.000199101 7 1 0.000002517 0.000001817 -0.000004660 8 1 -0.000009039 0.000003301 -0.000045246 9 1 -0.000009038 -0.000003331 -0.000045252 10 1 0.000002517 -0.000001819 -0.000004668 11 6 0.000035231 0.000023569 0.000404521 12 1 0.000007793 -0.000036921 0.000035746 13 1 0.000008741 0.000012174 0.000069716 14 6 0.000035235 -0.000023297 0.000404540 15 1 0.000008744 -0.000012118 0.000069723 16 1 0.000007787 0.000036944 0.000035712 17 16 -0.000108326 0.000000022 0.000058777 18 8 -0.000655557 -0.000000120 -0.000238305 19 8 0.000494786 -0.000000107 -0.000388941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655557 RMS 0.000164808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026885306 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.80465 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737730 -0.709868 -0.147659 2 6 0 1.942163 -1.409285 -0.163456 3 6 0 3.150807 -0.697728 -0.174259 4 6 0 3.150741 0.697913 -0.174726 5 6 0 1.942028 1.409361 -0.164398 6 6 0 0.737662 0.709839 -0.148133 7 1 0 1.947815 -2.497674 -0.162509 8 1 0 4.094370 -1.242285 -0.180274 9 1 0 4.094251 1.242556 -0.181104 10 1 0 1.947576 2.497751 -0.164179 11 6 0 -0.609739 1.346474 -0.103985 12 1 0 -0.674850 2.115187 0.693365 13 1 0 -0.827897 1.905872 -1.037297 14 6 0 -0.609610 -1.346602 -0.103085 15 1 0 -0.827715 -1.906644 -1.036023 16 1 0 -0.674648 -2.114788 0.694778 17 16 0 -1.743969 -0.000030 0.159095 18 8 0 -2.175342 0.000410 1.539264 19 8 0 -2.744535 -0.000427 -0.885692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392872 0.000000 3 C 2.413254 1.402587 0.000000 4 C 2.793778 2.429212 1.395641 0.000000 5 C 2.437569 2.818645 2.429212 1.402587 0.000000 6 C 1.419707 2.437569 2.793778 2.413254 1.392872 7 H 2.158883 1.088404 2.164978 3.414521 3.907039 8 H 3.398759 2.158742 1.089444 2.157506 3.415267 9 H 3.883208 3.415267 2.157506 1.089444 2.158742 10 H 3.428238 3.907039 3.414521 2.164978 1.088404 11 C 2.458887 3.756321 4.280819 3.816653 2.553257 12 H 3.268583 4.472672 4.827102 4.171018 2.842885 13 H 3.175648 4.407618 4.832563 4.246499 2.946347 14 C 1.490887 2.553257 3.816653 4.280819 3.756321 15 H 2.161500 2.946347 4.246499 4.832562 4.407618 16 H 2.162941 2.842885 4.171018 4.827103 4.472673 17 S 2.599385 3.959496 4.955477 4.955477 3.959496 18 O 3.440377 4.673365 5.638388 5.638389 4.673365 19 O 3.629624 4.946882 5.978915 5.978915 4.946882 6 7 8 9 10 6 C 0.000000 7 H 3.428238 0.000000 8 H 3.883208 2.486767 0.000000 9 H 3.398759 4.312406 2.484841 0.000000 10 H 2.158883 4.995425 4.312406 2.486767 0.000000 11 C 1.490887 4.617573 5.369929 4.705769 2.805160 12 H 2.162941 5.374884 5.897569 4.926510 2.785472 13 H 2.161500 5.278357 5.905429 5.039900 2.969159 14 C 2.458887 2.805160 4.705769 5.369929 4.617573 15 H 3.175648 2.969160 5.039900 5.905429 5.278357 16 H 3.268584 2.785472 4.926510 5.897569 5.374884 17 S 2.599385 4.468884 5.978676 5.978676 4.468884 18 O 3.440377 5.112424 6.618941 6.618941 5.112424 19 O 3.629624 5.364455 6.986447 6.986447 5.364455 11 12 13 14 15 11 C 0.000000 12 H 1.109471 0.000000 13 H 1.109771 1.749979 0.000000 14 C 2.693077 3.552826 3.391016 0.000000 15 H 3.391016 4.380557 3.812517 1.109771 0.000000 16 H 3.552826 4.229976 4.380557 1.109471 1.749979 17 S 1.780102 2.429528 2.429611 1.780102 2.429611 18 O 2.638800 2.727509 3.476357 2.638800 3.476357 19 O 2.642454 3.354526 2.707483 2.642454 2.707483 16 17 18 19 16 H 0.000000 17 S 2.429528 0.000000 18 O 2.727509 1.446011 0.000000 19 O 3.354526 1.446621 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243153 0.6787484 0.6028228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198797140 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147688062 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038207 -0.000010640 0.000183119 2 6 0.000027599 0.000020077 -0.000048846 3 6 0.000009329 -0.000009009 -0.000296591 4 6 0.000009329 0.000008811 -0.000296575 5 6 0.000027598 -0.000020106 -0.000048834 6 6 0.000038208 0.000010770 0.000183099 7 1 0.000002139 0.000001792 -0.000004312 8 1 -0.000009644 0.000003287 -0.000041580 9 1 -0.000009645 -0.000003316 -0.000041570 10 1 0.000002138 -0.000001795 -0.000004304 11 6 0.000031399 0.000021348 0.000374087 12 1 0.000007196 -0.000035917 0.000031204 13 1 0.000008359 0.000009701 0.000066465 14 6 0.000031399 -0.000021092 0.000374101 15 1 0.000008359 -0.000009665 0.000066471 16 1 0.000007193 0.000035940 0.000031188 17 16 -0.000098478 0.000000004 0.000054298 18 8 -0.000598195 -0.000000099 -0.000232301 19 8 0.000467511 -0.000000092 -0.000349119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598195 RMS 0.000152104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029298300 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.04894 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738580 -0.709827 -0.141572 2 6 0 1.942956 -1.409233 -0.165084 3 6 0 3.151500 -0.697743 -0.184098 4 6 0 3.151433 0.697921 -0.184564 5 6 0 1.942821 1.409308 -0.166026 6 6 0 0.738512 0.709802 -0.142046 7 1 0 1.948572 -2.497625 -0.164229 8 1 0 4.094995 -1.242302 -0.196692 9 1 0 4.094876 1.242561 -0.197521 10 1 0 1.948333 2.497701 -0.165897 11 6 0 -0.608385 1.346920 -0.091566 12 1 0 -0.672303 2.108417 0.712863 13 1 0 -0.826288 1.915136 -1.019648 14 6 0 -0.608256 -1.347039 -0.090666 15 1 0 -0.826105 -1.915896 -1.018367 16 1 0 -0.672101 -2.108004 0.714273 17 16 0 -1.744641 -0.000030 0.159654 18 8 0 -2.190696 0.000409 1.535197 19 8 0 -2.734073 -0.000430 -0.895701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392926 0.000000 3 C 2.413324 1.402554 0.000000 4 C 2.793825 2.429175 1.395664 0.000000 5 C 2.437524 2.818541 2.429175 1.402554 0.000000 6 C 1.419629 2.437524 2.793825 2.413324 1.392926 7 H 2.158893 1.088408 2.164950 3.414499 3.906938 8 H 3.398836 2.158735 1.089443 2.157526 3.415234 9 H 3.883255 3.415234 2.157526 1.089443 2.158735 10 H 3.428167 3.906938 3.414499 2.164950 1.088408 11 C 2.459070 3.756478 4.280881 3.816554 2.553055 12 H 3.265448 4.470372 4.827063 4.173228 2.846063 13 H 3.179663 4.410263 4.831984 4.242787 2.941513 14 C 1.490839 2.553055 3.816554 4.280881 3.756478 15 H 2.161392 2.941513 4.242787 4.831985 4.410263 16 H 2.162728 2.846063 4.173228 4.827063 4.470372 17 S 2.600180 3.961019 4.957535 4.957535 3.961019 18 O 3.449151 4.686696 5.655302 5.655302 4.686696 19 O 3.623710 4.938940 5.969304 5.969304 4.938940 6 7 8 9 10 6 C 0.000000 7 H 3.428167 0.000000 8 H 3.883255 2.486770 0.000000 9 H 3.398836 4.312392 2.484863 0.000000 10 H 2.158893 4.995327 4.312392 2.486770 0.000000 11 C 1.490839 4.617774 5.370000 4.705612 2.804751 12 H 2.162728 5.371583 5.897604 4.929960 2.791325 13 H 2.161392 5.282428 5.904718 5.034491 2.960877 14 C 2.459070 2.804751 4.705612 5.370000 4.617774 15 H 3.179663 2.960877 5.034491 5.904718 5.282429 16 H 3.265447 2.791325 4.929960 5.897604 5.371582 17 S 2.600180 4.470201 5.980933 5.980933 4.470201 18 O 3.449151 5.124623 6.637294 6.637294 5.124622 19 O 3.623710 5.357070 6.976176 6.976176 5.357070 11 12 13 14 15 11 C 0.000000 12 H 1.109535 0.000000 13 H 1.109814 1.750046 0.000000 14 C 2.693960 3.548230 3.398872 0.000000 15 H 3.398872 4.383595 3.831032 1.109814 0.000000 16 H 3.548230 4.216421 4.383595 1.109536 1.750046 17 S 1.780018 2.429300 2.429400 1.780018 2.429400 18 O 2.638780 2.724968 3.472034 2.638780 3.472034 19 O 2.642070 3.359406 2.706363 2.642070 2.706363 16 17 18 19 16 H 0.000000 17 S 2.429300 0.000000 18 O 2.724968 1.446058 0.000000 19 O 3.359406 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247949 0.6783043 0.6023917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941267754 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223746465 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035299 -0.000010912 0.000167440 2 6 0.000023245 0.000019793 -0.000044912 3 6 0.000003660 -0.000008891 -0.000271427 4 6 0.000003658 0.000008710 -0.000271456 5 6 0.000023249 -0.000019821 -0.000044900 6 6 0.000035298 0.000011025 0.000167448 7 1 0.000001794 0.000001770 -0.000003952 8 1 -0.000010176 0.000003274 -0.000037968 9 1 -0.000010174 -0.000003299 -0.000037975 10 1 0.000001795 -0.000001772 -0.000003957 11 6 0.000027651 0.000019261 0.000343885 12 1 0.000006609 -0.000034856 0.000026731 13 1 0.000007991 0.000007289 0.000063181 14 6 0.000027653 -0.000019031 0.000343896 15 1 0.000007992 -0.000007238 0.000063186 16 1 0.000006606 0.000034873 0.000026701 17 16 -0.000089464 0.000000022 0.000049893 18 8 -0.000542127 -0.000000110 -0.000225377 19 8 0.000439441 -0.000000085 -0.000310437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542127 RMS 0.000139612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032092582 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.29322 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739408 -0.709789 -0.135497 2 6 0 1.943672 -1.409185 -0.166716 3 6 0 3.152060 -0.697756 -0.193922 4 6 0 3.151993 0.697928 -0.194388 5 6 0 1.943538 1.409259 -0.167658 6 6 0 0.739341 0.709769 -0.135971 7 1 0 1.949254 -2.497581 -0.165949 8 1 0 4.095443 -1.242317 -0.213078 9 1 0 4.095324 1.242566 -0.213910 10 1 0 1.949015 2.497656 -0.167619 11 6 0 -0.607043 1.347333 -0.079119 12 1 0 -0.669769 2.101511 0.732352 13 1 0 -0.824706 1.924346 -1.001860 14 6 0 -0.606914 -1.347443 -0.078219 15 1 0 -0.824522 -1.925093 -1.000574 16 1 0 -0.669568 -2.101085 0.733756 17 16 0 -1.745253 -0.000030 0.160209 18 8 0 -2.205948 0.000406 1.530967 19 8 0 -2.723431 -0.000433 -0.905599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392976 0.000000 3 C 2.413389 1.402523 0.000000 4 C 2.793868 2.429142 1.395684 0.000000 5 C 2.437483 2.818444 2.429142 1.402523 0.000000 6 C 1.419557 2.437483 2.793868 2.413389 1.392976 7 H 2.158901 1.088411 2.164924 3.414479 3.906844 8 H 3.398907 2.158729 1.089442 2.157544 3.415203 9 H 3.883298 3.415203 2.157544 1.089442 2.158729 10 H 3.428102 3.906844 3.414479 2.164924 1.088411 11 C 2.459239 3.756622 4.280937 3.816460 2.552868 12 H 3.262261 4.468040 4.827034 4.175495 2.849316 13 H 3.183662 4.412914 4.831444 4.239133 2.936730 14 C 1.490795 2.552868 3.816460 4.280937 3.756622 15 H 2.161296 2.936730 4.239133 4.831444 4.412914 16 H 2.162527 2.849316 4.175495 4.827034 4.468040 17 S 2.600912 3.962419 4.959426 4.959426 3.962419 18 O 3.457832 4.699832 5.671942 5.671942 4.699832 19 O 3.617665 4.930759 5.959374 5.959374 4.930759 6 7 8 9 10 6 C 0.000000 7 H 3.428102 0.000000 8 H 3.883298 2.486772 0.000000 9 H 3.398907 4.312379 2.484883 0.000000 10 H 2.158901 4.995237 4.312379 2.486772 0.000000 11 C 1.490795 4.617960 5.370065 4.705465 2.804373 12 H 2.162527 5.368228 5.897649 4.933489 2.797304 13 H 2.161296 5.286496 5.904049 5.029153 2.952655 14 C 2.459239 2.804373 4.705465 5.370065 4.617960 15 H 3.183662 2.952655 5.029154 5.904049 5.286495 16 H 3.262261 2.797304 4.933488 5.897650 5.368228 17 S 2.600912 4.471411 5.983005 5.983005 4.471412 18 O 3.457832 5.136649 6.655342 6.655342 5.136650 19 O 3.617665 5.349468 6.965551 6.965551 5.349468 11 12 13 14 15 11 C 0.000000 12 H 1.109596 0.000000 13 H 1.109852 1.750109 0.000000 14 C 2.694776 3.543481 3.406633 0.000000 15 H 3.406633 4.386402 3.849439 1.109852 0.000000 16 H 3.543481 4.202596 4.386402 1.109596 1.750109 17 S 1.779940 2.429092 2.429204 1.779940 2.429204 18 O 2.638766 2.722549 3.467649 2.638766 3.467649 19 O 2.641711 3.364309 2.705401 2.641711 2.705401 16 17 18 19 16 H 0.000000 17 S 2.429092 0.000000 18 O 2.722549 1.446105 0.000000 19 O 3.364309 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252319 0.6778967 0.6019960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704733320 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293259554 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032517 -0.000011140 0.000152097 2 6 0.000019320 0.000019531 -0.000041001 3 6 -0.000001348 -0.000008800 -0.000246712 4 6 -0.000001348 0.000008636 -0.000246700 5 6 0.000019319 -0.000019557 -0.000040990 6 6 0.000032516 0.000011247 0.000152082 7 1 0.000001482 0.000001749 -0.000003603 8 1 -0.000010634 0.000003261 -0.000034429 9 1 -0.000010635 -0.000003286 -0.000034420 10 1 0.000001481 -0.000001752 -0.000003597 11 6 0.000024001 0.000017334 0.000313897 12 1 0.000006027 -0.000033735 0.000022299 13 1 0.000007640 0.000004900 0.000059863 14 6 0.000024002 -0.000017118 0.000313908 15 1 0.000007640 -0.000004868 0.000059865 16 1 0.000006024 0.000033752 0.000022283 17 16 -0.000081325 0.000000001 0.000045624 18 8 -0.000487280 -0.000000086 -0.000217614 19 8 0.000410604 -0.000000068 -0.000272851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487280 RMS 0.000127325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035373553 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.53750 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740214 -0.709754 -0.129433 2 6 0 1.944312 -1.409141 -0.168351 3 6 0 3.152489 -0.697769 -0.203732 4 6 0 3.152422 0.697934 -0.204198 5 6 0 1.944178 1.409214 -0.169292 6 6 0 0.740146 0.709738 -0.129907 7 1 0 1.949861 -2.497540 -0.167672 8 1 0 4.095714 -1.242332 -0.229437 9 1 0 4.095595 1.242570 -0.230267 10 1 0 1.949622 2.497614 -0.169341 11 6 0 -0.605712 1.347711 -0.066647 12 1 0 -0.667251 2.094472 0.751823 13 1 0 -0.823150 1.933496 -0.983939 14 6 0 -0.605584 -1.347813 -0.065746 15 1 0 -0.822965 -1.934232 -0.982646 16 1 0 -0.667050 -2.094032 0.753223 17 16 0 -1.745807 -0.000030 0.160760 18 8 0 -2.221095 0.000404 1.526575 19 8 0 -2.712610 -0.000436 -0.915384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393022 0.000000 3 C 2.413448 1.402495 0.000000 4 C 2.793908 2.429111 1.395703 0.000000 5 C 2.437446 2.818355 2.429111 1.402495 0.000000 6 C 1.419492 2.437446 2.793908 2.413448 1.393022 7 H 2.158909 1.088414 2.164900 3.414461 3.906759 8 H 3.398973 2.158723 1.089441 2.157561 3.415175 9 H 3.883338 3.415175 2.157561 1.089441 2.158723 10 H 3.428042 3.906759 3.414461 2.164900 1.088414 11 C 2.459395 3.756754 4.280988 3.816373 2.552696 12 H 3.259026 4.465678 4.827018 4.177822 2.852646 13 H 3.187641 4.415569 4.830940 4.235538 2.932000 14 C 1.490754 2.552696 3.816373 4.280988 3.756754 15 H 2.161215 2.932000 4.235538 4.830940 4.415570 16 H 2.162337 2.852646 4.177821 4.827018 4.465678 17 S 2.601580 3.963696 4.961148 4.961148 3.963696 18 O 3.466416 4.712771 5.688305 5.688305 4.712771 19 O 3.611488 4.922341 5.949127 5.949127 4.922341 6 7 8 9 10 6 C 0.000000 7 H 3.428042 0.000000 8 H 3.883338 2.486774 0.000000 9 H 3.398973 4.312368 2.484902 0.000000 10 H 2.158909 4.995155 4.312368 2.486774 0.000000 11 C 1.490754 4.618129 5.370124 4.705329 2.804026 12 H 2.162337 5.364822 5.897708 4.937098 2.803407 13 H 2.161215 5.290554 5.903421 5.023888 2.944498 14 C 2.459395 2.804026 4.705329 5.370124 4.618129 15 H 3.187642 2.944498 5.023888 5.903421 5.290555 16 H 3.259026 2.803407 4.937098 5.897708 5.364822 17 S 2.601580 4.472515 5.984892 5.984892 4.472515 18 O 3.466416 5.148503 6.673084 6.673084 5.148502 19 O 3.611488 5.341652 6.954574 6.954574 5.341652 11 12 13 14 15 11 C 0.000000 12 H 1.109653 0.000000 13 H 1.109887 1.750168 0.000000 14 C 2.695524 3.538579 3.414294 0.000000 15 H 3.414294 4.388973 3.867728 1.109887 0.000000 16 H 3.538579 4.188504 4.388973 1.109653 1.750168 17 S 1.779869 2.428904 2.429023 1.779869 2.429023 18 O 2.638760 2.720256 3.463203 2.638760 3.463203 19 O 2.641377 3.369230 2.704598 2.641377 2.704598 16 17 18 19 16 H 0.000000 17 S 2.428904 0.000000 18 O 2.720256 1.446150 0.000000 19 O 3.369230 1.446649 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256271 0.6775255 0.6016355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489215150 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356312417 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029874 -0.000011356 0.000137003 2 6 0.000015773 0.000019292 -0.000037091 3 6 -0.000005695 -0.000008713 -0.000222330 4 6 -0.000005696 0.000008562 -0.000222352 5 6 0.000015777 -0.000019315 -0.000037079 6 6 0.000029873 0.000011449 0.000137001 7 1 0.000001201 0.000001730 -0.000003253 8 1 -0.000011024 0.000003250 -0.000030938 9 1 -0.000011022 -0.000003271 -0.000030940 10 1 0.000001202 -0.000001732 -0.000003257 11 6 0.000020446 0.000015561 0.000284110 12 1 0.000005455 -0.000032557 0.000017935 13 1 0.000007301 0.000002573 0.000056507 14 6 0.000020448 -0.000015371 0.000284120 15 1 0.000007302 -0.000002527 0.000056508 16 1 0.000005451 0.000032568 0.000017907 17 16 -0.000073921 0.000000022 0.000041440 18 8 -0.000433664 -0.000000101 -0.000208876 19 8 0.000380919 -0.000000064 -0.000236416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433664 RMS 0.000115229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039262203 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.78179 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740998 -0.709722 -0.123378 2 6 0 1.944876 -1.409102 -0.169987 3 6 0 3.152786 -0.697781 -0.213528 4 6 0 3.152719 0.697939 -0.213995 5 6 0 1.944741 1.409174 -0.170929 6 6 0 0.740930 0.709710 -0.123853 7 1 0 1.950394 -2.497504 -0.169395 8 1 0 4.095808 -1.242346 -0.245767 9 1 0 4.095690 1.242573 -0.246598 10 1 0 1.950155 2.497576 -0.171065 11 6 0 -0.604394 1.348054 -0.054150 12 1 0 -0.664748 2.087300 0.771272 13 1 0 -0.821620 1.942583 -0.965887 14 6 0 -0.604265 -1.348148 -0.053249 15 1 0 -0.821434 -1.943306 -0.964589 16 1 0 -0.664549 -2.086848 0.772666 17 16 0 -1.746302 -0.000030 0.161307 18 8 0 -2.236135 0.000402 1.522022 19 8 0 -2.701613 -0.000438 -0.925054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393063 0.000000 3 C 2.413502 1.402469 0.000000 4 C 2.793944 2.429083 1.395720 0.000000 5 C 2.437412 2.818275 2.429083 1.402469 0.000000 6 C 1.419432 2.437412 2.793944 2.413502 1.393063 7 H 2.158916 1.088416 2.164878 3.414445 3.906682 8 H 3.399032 2.158718 1.089441 2.157576 3.415150 9 H 3.883374 3.415150 2.157576 1.089441 2.158718 10 H 3.427987 3.906682 3.414445 2.164878 1.088416 11 C 2.459535 3.756874 4.281033 3.816294 2.552540 12 H 3.255741 4.463287 4.827015 4.180207 2.856052 13 H 3.191600 4.418228 4.830472 4.232003 2.927325 14 C 1.490717 2.552540 3.816294 4.281033 3.756874 15 H 2.161147 2.927325 4.232003 4.830472 4.418228 16 H 2.162159 2.856051 4.180207 4.827015 4.463287 17 S 2.602185 3.964849 4.962703 4.962703 3.964849 18 O 3.474901 4.725510 5.704390 5.704390 4.725510 19 O 3.605182 4.913686 5.938564 5.938564 4.913686 6 7 8 9 10 6 C 0.000000 7 H 3.427987 0.000000 8 H 3.883374 2.486776 0.000000 9 H 3.399032 4.312357 2.484919 0.000000 10 H 2.158916 4.995080 4.312357 2.486776 0.000000 11 C 1.490717 4.618283 5.370176 4.705204 2.803710 12 H 2.162159 5.361366 5.897780 4.940788 2.809634 13 H 2.161147 5.294603 5.902833 5.018697 2.936409 14 C 2.459535 2.803710 4.705204 5.370176 4.618283 15 H 3.191600 2.936409 5.018697 5.902833 5.294603 16 H 3.255742 2.809634 4.940788 5.897780 5.361366 17 S 2.602185 4.473511 5.986594 5.986594 4.473511 18 O 3.474901 5.160179 6.690516 6.690516 5.160179 19 O 3.605182 5.333622 6.943248 6.943248 5.333622 11 12 13 14 15 11 C 0.000000 12 H 1.109706 0.000000 13 H 1.109917 1.750221 0.000000 14 C 2.696203 3.533525 3.421850 0.000000 15 H 3.421850 4.391304 3.885889 1.109917 0.000000 16 H 3.533525 4.174148 4.391304 1.109706 1.750221 17 S 1.779805 2.428736 2.428857 1.779805 2.428857 18 O 2.638762 2.718093 3.458701 2.638762 3.458701 19 O 2.641067 3.374165 2.703955 2.641067 2.703955 16 17 18 19 16 H 0.000000 17 S 2.428736 0.000000 18 O 2.718093 1.446195 0.000000 19 O 3.374165 1.446651 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259814 0.6771905 0.6013103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294683476 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412982926 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027366 -0.000011562 0.000122158 2 6 0.000012608 0.000019078 -0.000033193 3 6 -0.000009398 -0.000008629 -0.000198330 4 6 -0.000009399 0.000008497 -0.000198317 5 6 0.000012607 -0.000019099 -0.000033180 6 6 0.000027366 0.000011648 0.000122147 7 1 0.000000953 0.000001713 -0.000002906 8 1 -0.000011341 0.000003240 -0.000027510 9 1 -0.000011342 -0.000003260 -0.000027504 10 1 0.000000952 -0.000001715 -0.000002901 11 6 0.000016983 0.000013948 0.000254512 12 1 0.000004888 -0.000031318 0.000013612 13 1 0.000006978 0.000000275 0.000053114 14 6 0.000016984 -0.000013775 0.000254520 15 1 0.000006976 -0.000000247 0.000053114 16 1 0.000004886 0.000031329 0.000013598 17 16 -0.000067286 -0.000000003 0.000037324 18 8 -0.000381218 -0.000000074 -0.000199220 19 8 0.000350436 -0.000000047 -0.000201039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381218 RMS 0.000103319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043972691 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.02607 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741759 -0.709693 -0.117333 2 6 0 1.945362 -1.409066 -0.171625 3 6 0 3.152952 -0.697792 -0.223311 4 6 0 3.152885 0.697944 -0.223777 5 6 0 1.945227 1.409137 -0.172566 6 6 0 0.741691 0.709686 -0.117807 7 1 0 1.950852 -2.497471 -0.171119 8 1 0 4.095727 -1.242359 -0.262070 9 1 0 4.095608 1.242575 -0.262900 10 1 0 1.950613 2.497542 -0.172788 11 6 0 -0.603087 1.348363 -0.041633 12 1 0 -0.662264 2.079999 0.790691 13 1 0 -0.820113 1.951600 -0.947710 14 6 0 -0.602958 -1.348448 -0.040731 15 1 0 -0.819927 -1.952312 -0.946405 16 1 0 -0.662065 -2.079533 0.792081 17 16 0 -1.746738 -0.000029 0.161850 18 8 0 -2.251066 0.000400 1.517306 19 8 0 -2.690440 -0.000441 -0.934608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393101 0.000000 3 C 2.413550 1.402446 0.000000 4 C 2.793976 2.429058 1.395736 0.000000 5 C 2.437381 2.818203 2.429058 1.402446 0.000000 6 C 1.419379 2.437381 2.793976 2.413550 1.393101 7 H 2.158923 1.088419 2.164858 3.414430 3.906612 8 H 3.399085 2.158713 1.089440 2.157589 3.415127 9 H 3.883406 3.415127 2.157589 1.089440 2.158713 10 H 3.427939 3.906612 3.414430 2.164858 1.088419 11 C 2.459662 3.756981 4.281073 3.816222 2.552400 12 H 3.252410 4.460867 4.827027 4.182652 2.859533 13 H 3.195536 4.420887 4.830039 4.228528 2.922708 14 C 1.490684 2.552400 3.816222 4.281073 3.756981 15 H 2.161093 2.922708 4.228528 4.830039 4.420887 16 H 2.161994 2.859533 4.182652 4.827027 4.460867 17 S 2.602726 3.965879 4.964089 4.964089 3.965879 18 O 3.483285 4.738046 5.720194 5.720194 4.738046 19 O 3.598745 4.904797 5.927687 5.927687 4.904797 6 7 8 9 10 6 C 0.000000 7 H 3.427939 0.000000 8 H 3.883406 2.486778 0.000000 9 H 3.399085 4.312348 2.484934 0.000000 10 H 2.158923 4.995013 4.312348 2.486778 0.000000 11 C 1.490684 4.618421 5.370222 4.705092 2.803427 12 H 2.161994 5.357862 5.897868 4.944560 2.815983 13 H 2.161093 5.298639 5.902284 5.013581 2.928392 14 C 2.459662 2.803427 4.705092 5.370222 4.618421 15 H 3.195537 2.928392 5.013581 5.902284 5.298639 16 H 3.252410 2.815983 4.944560 5.897867 5.357861 17 S 2.602726 4.474400 5.988112 5.988112 4.474400 18 O 3.483285 5.171677 6.707637 6.707637 5.171677 19 O 3.598745 5.325379 6.931575 6.931575 5.325380 11 12 13 14 15 11 C 0.000000 12 H 1.109755 0.000000 13 H 1.109942 1.750269 0.000000 14 C 2.696811 3.528318 3.429298 0.000000 15 H 3.429298 4.393392 3.903912 1.109942 0.000000 16 H 3.528318 4.159532 4.393391 1.109755 1.750269 17 S 1.779748 2.428589 2.428706 1.779748 2.428707 18 O 2.638774 2.716062 3.454144 2.638774 3.454144 19 O 2.640780 3.379110 2.703472 2.640780 2.703472 16 17 18 19 16 H 0.000000 17 S 2.428589 0.000000 18 O 2.716062 1.446239 0.000000 19 O 3.379110 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262955 0.6768919 0.6010204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121122293 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463341691 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024991 -0.000011744 0.000107533 2 6 0.000009820 0.000018884 -0.000029313 3 6 -0.000012474 -0.000008550 -0.000174610 4 6 -0.000012475 0.000008431 -0.000174631 5 6 0.000009825 -0.000018902 -0.000029302 6 6 0.000024989 0.000011816 0.000107524 7 1 0.000000734 0.000001698 -0.000002557 8 1 -0.000011595 0.000003232 -0.000024121 9 1 -0.000011593 -0.000003249 -0.000024122 10 1 0.000000735 -0.000001699 -0.000002559 11 6 0.000013605 0.000012487 0.000225078 12 1 0.000004333 -0.000030021 0.000009357 13 1 0.000006662 -0.000001961 0.000049683 14 6 0.000013607 -0.000012337 0.000225091 15 1 0.000006664 0.000002002 0.000049682 16 1 0.000004328 0.000030027 0.000009330 17 16 -0.000061427 0.000000020 0.000033292 18 8 -0.000329891 -0.000000089 -0.000188665 19 8 0.000319162 -0.000000045 -0.000166688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329891 RMS 0.000091594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049798484 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.27036 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742497 -0.709668 -0.111294 2 6 0 1.945771 -1.409035 -0.173262 3 6 0 3.152986 -0.697802 -0.233080 4 6 0 3.152919 0.697948 -0.233546 5 6 0 1.945636 1.409105 -0.174204 6 6 0 0.742429 0.709664 -0.111769 7 1 0 1.951235 -2.497442 -0.172841 8 1 0 4.095469 -1.242371 -0.278347 9 1 0 4.095350 1.242576 -0.279178 10 1 0 1.950996 2.497512 -0.174511 11 6 0 -0.601793 1.348635 -0.029096 12 1 0 -0.659799 2.072570 0.810075 13 1 0 -0.818631 1.960545 -0.929411 14 6 0 -0.601665 -1.348712 -0.028195 15 1 0 -0.818443 -1.961244 -0.928100 16 1 0 -0.659601 -2.072091 0.811460 17 16 0 -1.747116 -0.000029 0.162388 18 8 0 -2.265884 0.000397 1.512429 19 8 0 -2.679095 -0.000443 -0.944045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393134 0.000000 3 C 2.413592 1.402426 0.000000 4 C 2.794004 2.429036 1.395750 0.000000 5 C 2.437355 2.818140 2.429036 1.402426 0.000000 6 C 1.419332 2.437355 2.794004 2.413592 1.393134 7 H 2.158929 1.088421 2.164841 3.414417 3.906551 8 H 3.399132 2.158709 1.089440 2.157601 3.415106 9 H 3.883435 3.415106 2.157601 1.089440 2.158709 10 H 3.427896 3.906551 3.414417 2.164841 1.088421 11 C 2.459773 3.757075 4.281108 3.816158 2.552276 12 H 3.249031 4.458421 4.827056 4.185159 2.863090 13 H 3.199448 4.423545 4.829640 4.225114 2.918149 14 C 1.490656 2.552276 3.816158 4.281108 3.757075 15 H 2.161053 2.918149 4.225114 4.829640 4.423544 16 H 2.161840 2.863090 4.185159 4.827056 4.458422 17 S 2.603203 3.966784 4.965308 4.965308 3.966784 18 O 3.491565 4.750378 5.735715 5.735715 4.750378 19 O 3.592181 4.895673 5.916498 5.916497 4.895673 6 7 8 9 10 6 C 0.000000 7 H 3.427896 0.000000 8 H 3.883435 2.486780 0.000000 9 H 3.399132 4.312340 2.484947 0.000000 10 H 2.158929 4.994955 4.312340 2.486780 0.000000 11 C 1.490656 4.618542 5.370262 4.704992 2.803177 12 H 2.161840 5.354310 5.897972 4.948415 2.822453 13 H 2.161053 5.302660 5.901773 5.008542 2.920452 14 C 2.459773 2.803177 4.704992 5.370262 4.618542 15 H 3.199448 2.920452 5.008542 5.901773 5.302659 16 H 3.249031 2.822453 4.948415 5.897972 5.354310 17 S 2.603203 4.475182 5.989446 5.989446 4.475182 18 O 3.491565 5.182994 6.724445 6.724445 5.182994 19 O 3.592181 5.316927 6.919556 6.919556 5.316927 11 12 13 14 15 11 C 0.000000 12 H 1.109799 0.000000 13 H 1.109963 1.750311 0.000000 14 C 2.697348 3.522960 3.436633 0.000000 15 H 3.436633 4.395233 3.921789 1.109963 0.000000 16 H 3.522960 4.144661 4.395233 1.109799 1.750311 17 S 1.779699 2.428461 2.428572 1.779699 2.428572 18 O 2.638796 2.714168 3.449537 2.638796 3.449537 19 O 2.640516 3.384062 2.703149 2.640516 2.703149 16 17 18 19 16 H 0.000000 17 S 2.428461 0.000000 18 O 2.714168 1.446282 0.000000 19 O 3.384062 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265702 0.6766294 0.6007655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968549339 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507451985 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022755 -0.000011926 0.000093109 2 6 0.000007394 0.000018713 -0.000025455 3 6 -0.000014923 -0.000008464 -0.000151210 4 6 -0.000014923 0.000008363 -0.000151199 5 6 0.000007393 -0.000018730 -0.000025438 6 6 0.000022755 0.000011992 0.000093104 7 1 0.000000546 0.000001685 -0.000002226 8 1 -0.000011782 0.000003224 -0.000020777 9 1 -0.000011783 -0.000003240 -0.000020773 10 1 0.000000544 -0.000001686 -0.000002222 11 6 0.000010322 0.000011209 0.000195793 12 1 0.000003786 -0.000028664 0.000005145 13 1 0.000006356 -0.000004164 0.000046212 14 6 0.000010322 -0.000011076 0.000195798 15 1 0.000006354 0.000004188 0.000046210 16 1 0.000003785 0.000028669 0.000005133 17 16 -0.000056249 -0.000000005 0.000029248 18 8 -0.000279695 -0.000000061 -0.000177077 19 8 0.000287043 -0.000000028 -0.000133374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287043 RMS 0.000080053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057192732 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51464 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743213 -0.709645 -0.105262 2 6 0 1.946103 -1.409008 -0.174899 3 6 0 3.152889 -0.697811 -0.242836 4 6 0 3.152822 0.697950 -0.243302 5 6 0 1.945968 1.409077 -0.175840 6 6 0 0.743145 0.709646 -0.105736 7 1 0 1.951543 -2.497417 -0.174562 8 1 0 4.095036 -1.242382 -0.294601 9 1 0 4.094917 1.242576 -0.295431 10 1 0 1.951305 2.497486 -0.176231 11 6 0 -0.600512 1.348872 -0.016543 12 1 0 -0.657356 2.065016 0.829418 13 1 0 -0.817170 1.969411 -0.910995 14 6 0 -0.600383 -1.348940 -0.015641 15 1 0 -0.816982 -1.970098 -0.909678 16 1 0 -0.657159 -2.064524 0.830799 17 16 0 -1.747436 -0.000029 0.162922 18 8 0 -2.280587 0.000395 1.507392 19 8 0 -2.667578 -0.000446 -0.953363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393163 0.000000 3 C 2.413629 1.402408 0.000000 4 C 2.794029 2.429017 1.395762 0.000000 5 C 2.437332 2.818085 2.429017 1.402408 0.000000 6 C 1.419291 2.437332 2.794029 2.413629 1.393163 7 H 2.158933 1.088422 2.164826 3.414406 3.906498 8 H 3.399173 2.158705 1.089439 2.157612 3.415089 9 H 3.883459 3.415089 2.157612 1.089439 2.158705 10 H 3.427859 3.906498 3.414406 2.164826 1.088422 11 C 2.459870 3.757157 4.281138 3.816102 2.552168 12 H 3.245607 4.455951 4.827102 4.187727 2.866723 13 H 3.203333 4.426199 4.829274 4.221761 2.913651 14 C 1.490631 2.552168 3.816102 4.281138 3.757157 15 H 2.161026 2.913651 4.221761 4.829274 4.426199 16 H 2.161700 2.866723 4.187727 4.827102 4.455950 17 S 2.603614 3.967565 4.966359 4.966359 3.967565 18 O 3.499739 4.762502 5.750952 5.750952 4.762502 19 O 3.585489 4.886318 5.904998 5.904998 4.886318 6 7 8 9 10 6 C 0.000000 7 H 3.427859 0.000000 8 H 3.883459 2.486782 0.000000 9 H 3.399173 4.312332 2.484959 0.000000 10 H 2.158933 4.994903 4.312332 2.486782 0.000000 11 C 1.490631 4.618646 5.370297 4.704906 2.802960 12 H 2.161700 5.350713 5.898096 4.952353 2.829041 13 H 2.161026 5.306662 5.901299 5.003580 2.912593 14 C 2.459870 2.802960 4.704906 5.370297 4.618646 15 H 3.203334 2.912592 5.003580 5.901299 5.306663 16 H 3.245607 2.829041 4.952353 5.898096 5.350712 17 S 2.603614 4.475856 5.990596 5.990596 4.475856 18 O 3.499739 5.194128 6.740938 6.740938 5.194127 19 O 3.585489 5.308265 6.907193 6.907193 5.308265 11 12 13 14 15 11 C 0.000000 12 H 1.109840 0.000000 13 H 1.109980 1.750348 0.000000 14 C 2.697812 3.517452 3.443851 0.000000 15 H 3.443851 4.396826 3.939510 1.109980 0.000000 16 H 3.517451 4.129540 4.396826 1.109840 1.750348 17 S 1.779656 2.428353 2.428454 1.779656 2.428454 18 O 2.638829 2.712413 3.444882 2.638829 3.444882 19 O 2.640275 3.389016 2.702988 2.640275 2.702988 16 17 18 19 16 H 0.000000 17 S 2.428353 0.000000 18 O 2.712413 1.446323 0.000000 19 O 3.389016 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268060 0.6764031 0.6005458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836901619 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545369532 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020635 -0.000012064 0.000078849 2 6 0.000005353 0.000018566 -0.000021606 3 6 -0.000016779 -0.000008411 -0.000128035 4 6 -0.000016781 0.000008323 -0.000128053 5 6 0.000005359 -0.000018579 -0.000021603 6 6 0.000020633 0.000012115 0.000078839 7 1 0.000000384 0.000001673 -0.000001886 8 1 -0.000011905 0.000003218 -0.000017471 9 1 -0.000011903 -0.000003230 -0.000017470 10 1 0.000000386 -0.000001674 -0.000001886 11 6 0.000007106 0.000010076 0.000166640 12 1 0.000003250 -0.000027254 0.000000998 13 1 0.000006060 -0.000006303 0.000042700 14 6 0.000007109 -0.000009965 0.000166648 15 1 0.000006061 0.000006340 0.000042695 16 1 0.000003246 0.000027253 0.000000973 17 16 -0.000051853 0.000000018 0.000025363 18 8 -0.000230491 -0.000000077 -0.000164691 19 8 0.000254130 -0.000000026 -0.000101005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254130 RMS 0.000068722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066942781 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.75893 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697530 -0.732951 -0.666996 2 6 0 1.846604 -1.414221 -0.077178 3 6 0 2.896142 -0.724895 0.426758 4 6 0 2.895971 0.725460 0.426422 5 6 0 1.846299 1.414312 -0.077874 6 6 0 0.697395 0.732511 -0.667404 7 1 0 1.828711 -2.504100 -0.077230 8 1 0 3.763842 -1.230938 0.848859 9 1 0 3.763529 1.231902 0.848341 10 1 0 1.828168 2.504189 -0.078432 11 6 0 -0.429494 1.421425 -1.023881 12 1 0 -0.544110 2.475499 -0.799051 13 1 0 -1.142363 1.088569 -1.772751 14 6 0 -0.429125 -1.422432 -1.023013 15 1 0 -1.142202 -1.090220 -1.771946 16 1 0 -0.543389 -2.476421 -0.797564 17 16 0 -1.775491 -0.000077 0.359211 18 8 0 -1.377417 0.000836 1.724215 19 8 0 -3.084191 0.000007 -0.202405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460269 0.000000 3 C 2.455658 1.353016 0.000000 4 C 2.855813 2.435779 1.450355 0.000000 5 C 2.505489 2.828533 2.435781 1.353012 0.000000 6 C 1.465462 2.505496 2.855821 2.455655 1.460267 7 H 2.182743 1.090026 2.135178 3.438425 3.918452 8 H 3.456599 2.137040 1.089566 2.181547 3.396050 9 H 3.944267 3.396049 2.181547 1.089567 2.137035 10 H 3.479055 3.918454 3.438425 2.135171 1.090028 11 C 2.457414 3.757360 4.215554 3.694111 2.464592 12 H 3.442857 4.622395 4.855972 4.049515 2.712981 13 H 2.815286 4.251217 4.943279 4.612629 3.451205 14 C 1.368022 2.464470 3.694022 4.215514 3.757387 15 H 2.175585 3.451113 4.612590 4.943314 4.251317 16 H 2.143972 2.712802 4.049344 4.855860 4.622377 17 S 2.775975 3.912776 4.728010 4.727946 3.912660 18 O 3.249883 3.954961 4.524753 4.524510 3.954465 19 O 3.880011 5.131127 6.056873 6.056735 5.130838 6 7 8 9 10 6 C 0.000000 7 H 3.479057 0.000000 8 H 3.944273 2.494657 0.000000 9 H 3.456595 4.307890 2.462840 0.000000 10 H 2.182746 5.008290 4.307886 2.494643 0.000000 11 C 1.368048 4.626595 5.303419 4.595930 2.676432 12 H 2.143985 5.563067 5.917071 4.776629 2.479479 13 H 2.175609 4.960781 6.026923 5.564031 3.701182 14 C 2.457496 2.676254 4.595819 5.303376 4.626657 15 H 2.815400 3.701006 5.563964 6.026969 4.960934 16 H 3.442925 2.479215 4.776419 5.916942 5.563085 17 S 2.775930 4.410316 5.695524 5.695416 4.410129 18 O 3.249621 4.449626 5.358737 5.358359 4.448830 19 O 3.879842 5.515690 7.036756 7.036540 5.515212 11 12 13 14 15 11 C 0.000000 12 H 1.083863 0.000000 13 H 1.086177 1.797102 0.000000 14 C 2.843857 3.906053 2.715868 0.000000 15 H 2.715863 3.744141 2.178789 1.086160 0.000000 16 H 3.906071 4.951921 3.744184 1.083871 1.797095 17 S 2.396940 2.997724 2.476139 2.397152 2.476146 18 O 3.235532 3.631148 3.669767 3.236080 3.669996 19 O 3.121325 3.596674 2.724271 3.121876 2.724587 16 17 18 19 16 H 0.000000 17 S 2.998080 0.000000 18 O 3.632048 1.421865 0.000000 19 O 3.597580 1.424116 2.573896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899679 0.6992347 0.6531491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4166115363 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= -0.014226 -0.000017 -0.026969 Rot= 0.999997 -0.000015 0.002401 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376963426362E-02 A.U. after 20 cycles NFock= 19 Conv=0.69D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177540 -0.000122092 -0.000139524 2 6 -0.000007726 -0.000124412 0.000082973 3 6 0.000056442 0.000025533 0.000111462 4 6 0.000060320 -0.000029439 0.000114427 5 6 -0.000023642 0.000131449 0.000074929 6 6 0.000147076 0.000113549 -0.000144871 7 1 0.000015254 -0.000010868 0.000025071 8 1 -0.000000428 0.000009527 0.000015062 9 1 0.000000126 -0.000009521 0.000013991 10 1 0.000013293 0.000010304 0.000024130 11 6 0.001488712 0.001530781 -0.002359793 12 1 0.000258603 0.000144842 -0.000373427 13 1 0.000091736 0.000107533 0.000234837 14 6 0.001467014 -0.001533896 -0.002364590 15 1 0.000085999 -0.000105754 0.000229930 16 1 0.000257945 -0.000140782 -0.000372736 17 16 -0.003908453 0.000013749 0.004248685 18 8 0.000248682 -0.000004677 0.000980332 19 8 -0.000428493 -0.000005826 -0.000400888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248685 RMS 0.000988726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004839 at pt 18 Maximum DWI gradient std dev = 0.055178030 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.24422 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696239 -0.735117 -0.668577 2 6 0 1.847612 -1.414756 -0.076138 3 6 0 2.895967 -0.725666 0.427213 4 6 0 2.895781 0.726246 0.426864 5 6 0 1.847268 1.414836 -0.076851 6 6 0 0.696077 0.734623 -0.668986 7 1 0 1.829592 -2.504733 -0.075795 8 1 0 3.764069 -1.230573 0.849880 9 1 0 3.763745 1.231574 0.849312 10 1 0 1.828979 2.504808 -0.077035 11 6 0 -0.417971 1.429700 -1.036934 12 1 0 -0.527625 2.486243 -0.822113 13 1 0 -1.147656 1.087940 -1.764623 14 6 0 -0.417647 -1.430681 -1.036069 15 1 0 -1.147517 -1.089512 -1.763842 16 1 0 -0.527020 -2.487125 -0.820618 17 16 0 -1.784000 -0.000045 0.368487 18 8 0 -1.376432 0.000811 1.728698 19 8 0 -3.086213 -0.000022 -0.204110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462379 0.000000 3 C 2.457569 1.351760 0.000000 4 C 2.858943 2.436300 1.451912 0.000000 5 C 2.509443 2.829592 2.436308 1.351763 0.000000 6 C 1.469740 2.509449 2.858953 2.457570 1.462380 7 H 2.183442 1.090125 2.134303 3.439280 3.919609 8 H 3.458723 2.136408 1.089578 2.182203 3.395754 9 H 3.947335 3.395746 2.182200 1.089578 2.136409 10 H 3.482834 3.919608 3.439286 2.134306 1.090125 11 C 2.462434 3.761240 4.215627 3.690325 2.460343 12 H 3.449431 4.627745 4.857794 4.046880 2.709879 13 H 2.815103 4.252776 4.944108 4.613330 3.453260 14 C 1.363673 2.460309 3.690295 4.215603 3.761238 15 H 2.173624 3.453249 4.613336 4.944131 4.252815 16 H 2.142198 2.709816 4.046809 4.857729 4.627714 17 S 2.787009 3.922716 4.736250 4.736164 3.922540 18 O 3.253380 3.956731 4.524933 4.524691 3.956225 19 O 3.881113 5.134245 6.059010 6.058864 5.133931 6 7 8 9 10 6 C 0.000000 7 H 3.482837 0.000000 8 H 3.947344 2.494505 0.000000 9 H 3.458724 4.307756 2.462148 0.000000 10 H 2.183444 5.009541 4.307762 2.494506 0.000000 11 C 1.363679 4.631964 5.303449 4.591724 2.669466 12 H 2.142211 5.569857 5.918523 4.773228 2.471653 13 H 2.173616 4.962202 6.027949 5.565532 3.703488 14 C 2.462453 2.669419 4.591688 5.303424 4.631971 15 H 2.815141 3.703449 5.565530 6.027978 4.962256 16 H 3.449438 2.471577 4.773147 5.918450 5.569833 17 S 2.786910 4.419151 5.703245 5.703118 4.418868 18 O 3.253100 4.451127 5.358486 5.358126 4.450318 19 O 3.880918 5.518621 7.039283 7.039065 5.518100 11 12 13 14 15 11 C 0.000000 12 H 1.083723 0.000000 13 H 1.085712 1.796668 0.000000 14 C 2.860381 3.924305 2.721610 0.000000 15 H 2.721592 3.749287 2.177453 1.085707 0.000000 16 H 3.924309 4.973369 3.749324 1.083723 1.796666 17 S 2.425987 3.029462 2.477662 2.426194 2.477676 18 O 3.257159 3.661213 3.665717 3.257664 3.665930 19 O 3.139620 3.620748 2.716038 3.140093 2.716301 16 17 18 19 16 H 0.000000 17 S 3.029775 0.000000 18 O 3.662013 1.419959 0.000000 19 O 3.621496 1.422542 2.580523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745919 0.6972049 0.6516732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1093906847 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000256 0.000002 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318333659970E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.18D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051994 -0.000359695 -0.000337427 2 6 0.000142339 -0.000160943 0.000196772 3 6 0.000024665 -0.000083184 0.000164784 4 6 0.000023923 0.000084820 0.000163553 5 6 0.000140303 0.000159655 0.000195916 6 6 -0.000052633 0.000356047 -0.000338215 7 1 0.000020952 -0.000013942 0.000036038 8 1 0.000002478 0.000010881 0.000024873 9 1 0.000002385 -0.000010540 0.000024648 10 1 0.000020622 0.000013877 0.000035875 11 6 0.002754723 0.002279809 -0.003674301 12 1 0.000407620 0.000217194 -0.000586720 13 1 0.000010890 0.000081691 0.000244243 14 6 0.002751724 -0.002279553 -0.003672157 15 1 0.000010955 -0.000080811 0.000244183 16 1 0.000406828 -0.000217575 -0.000586791 17 16 -0.006242829 0.000008629 0.006821748 18 8 0.000338647 -0.000002560 0.001650870 19 8 -0.000711599 -0.000003800 -0.000607893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006821748 RMS 0.001588031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030329419 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48843 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695275 -0.736941 -0.670079 2 6 0 1.848534 -1.415205 -0.075248 3 6 0 2.895866 -0.726292 0.427751 4 6 0 2.895678 0.726875 0.427399 5 6 0 1.848186 1.415282 -0.075963 6 6 0 0.695112 0.736437 -0.670490 7 1 0 1.830395 -2.505259 -0.074330 8 1 0 3.764206 -1.230253 0.851068 9 1 0 3.763880 1.231264 0.850494 10 1 0 1.829772 2.505332 -0.075574 11 6 0 -0.406815 1.437601 -1.050148 12 1 0 -0.510203 2.496868 -0.846661 13 1 0 -1.151712 1.088222 -1.757956 14 6 0 -0.406499 -1.438583 -1.049276 15 1 0 -1.151572 -1.089774 -1.757173 16 1 0 -0.509620 -2.497757 -0.845167 17 16 0 -1.792576 -0.000036 0.377896 18 8 0 -1.375585 0.000807 1.733385 19 8 0 -3.088231 -0.000030 -0.205745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464197 0.000000 3 C 2.459256 1.350745 0.000000 4 C 2.861640 2.436734 1.453167 0.000000 5 C 2.512815 2.830488 2.436740 1.350747 0.000000 6 C 1.473378 2.512819 2.861647 2.459256 1.464197 7 H 2.184116 1.090205 2.133550 3.439949 3.920582 8 H 3.460575 2.135900 1.089582 2.182702 3.395494 9 H 3.949975 3.395489 2.182701 1.089583 2.135900 10 H 3.486094 3.920582 3.439954 2.133552 1.090205 11 C 2.467323 3.765041 4.215959 3.687104 2.456534 12 H 3.455703 4.632822 4.859444 4.044271 2.706622 13 H 2.815325 4.254425 4.944963 4.613861 3.454773 14 C 1.360147 2.456512 3.687083 4.215940 3.765035 15 H 2.171891 3.454767 4.613866 4.944977 4.254447 16 H 2.140771 2.706581 4.044223 4.859396 4.632796 17 S 2.798336 3.932649 4.744620 4.744531 3.932462 18 O 3.257203 3.958685 4.525333 4.525093 3.958179 19 O 3.882469 5.137257 6.061204 6.061059 5.136941 6 7 8 9 10 6 C 0.000000 7 H 3.486096 0.000000 8 H 3.949981 2.494319 0.000000 9 H 3.460575 4.307582 2.461516 0.000000 10 H 2.184117 5.010591 4.307586 2.494318 0.000000 11 C 1.360152 4.637184 5.303723 4.587996 2.663112 12 H 2.140780 5.576394 5.919822 4.769683 2.463764 13 H 2.171887 4.963936 6.028979 5.566643 3.705112 14 C 2.467334 2.663083 4.587972 5.303703 4.637183 15 H 2.815345 3.705089 5.566644 6.028997 4.963967 16 H 3.455705 2.463720 4.769630 5.919768 5.576372 17 S 2.798231 4.427931 5.710968 5.710836 4.427630 18 O 3.256924 4.452696 5.358306 5.357949 4.451886 19 O 3.882275 5.521443 7.041747 7.041530 5.520918 11 12 13 14 15 11 C 0.000000 12 H 1.083580 0.000000 13 H 1.085325 1.796184 0.000000 14 C 2.876184 3.942028 2.728060 0.000000 15 H 2.728034 3.755581 2.177996 1.085320 0.000000 16 H 3.942033 4.994626 3.755624 1.083579 1.796183 17 S 2.454881 3.062442 2.481305 2.455086 2.481317 18 O 3.278864 3.692675 3.663612 3.279355 3.663815 19 O 3.157498 3.645751 2.709937 3.157953 2.710188 16 17 18 19 16 H 0.000000 17 S 3.062755 0.000000 18 O 3.693459 1.418179 0.000000 19 O 3.646469 1.421042 2.587157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593699 0.6950965 0.6502020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7974816010 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238331328296E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080263 -0.000412859 -0.000429352 2 6 0.000208932 -0.000147741 0.000222028 3 6 0.000027996 -0.000103319 0.000217060 4 6 0.000027629 0.000104373 0.000216316 5 6 0.000207617 0.000147093 0.000221354 6 6 -0.000080590 0.000410301 -0.000430191 7 1 0.000023024 -0.000012979 0.000043252 8 1 0.000000800 0.000010612 0.000036556 9 1 0.000000757 -0.000010410 0.000036415 10 1 0.000022800 0.000012941 0.000043135 11 6 0.003401730 0.002598738 -0.004500122 12 1 0.000514467 0.000252718 -0.000739139 13 1 0.000007664 0.000089727 0.000217843 14 6 0.003399513 -0.002599497 -0.004497621 15 1 0.000007664 -0.000089264 0.000217929 16 1 0.000514002 -0.000252927 -0.000739109 17 16 -0.007665644 0.000006797 0.008433903 18 8 0.000337561 -0.000001413 0.002127338 19 8 -0.000875659 -0.000002890 -0.000697593 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433903 RMS 0.001945935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016396120 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.73266 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694645 -0.738447 -0.671535 2 6 0 1.849400 -1.415542 -0.074498 3 6 0 2.895843 -0.726779 0.428384 4 6 0 2.895655 0.727365 0.428029 5 6 0 1.849048 1.415618 -0.075215 6 6 0 0.694481 0.737937 -0.671949 7 1 0 1.831136 -2.505657 -0.072852 8 1 0 3.764238 -1.229981 0.852485 9 1 0 3.763911 1.230997 0.851906 10 1 0 1.830507 2.505729 -0.074100 11 6 0 -0.395972 1.444993 -1.063567 12 1 0 -0.492006 2.507125 -0.872504 13 1 0 -1.154361 1.089229 -1.753017 14 6 0 -0.395661 -1.445979 -1.062688 15 1 0 -1.154221 -1.090771 -1.752231 16 1 0 -0.491436 -2.508022 -0.871007 17 16 0 -1.801216 -0.000029 0.387449 18 8 0 -1.374933 0.000804 1.738320 19 8 0 -3.090250 -0.000035 -0.207263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465733 0.000000 3 C 2.460738 1.349936 0.000000 4 C 2.863930 2.437055 1.454145 0.000000 5 C 2.515600 2.831160 2.437059 1.349937 0.000000 6 C 1.476383 2.515603 2.863935 2.460738 1.465732 7 H 2.184735 1.090269 2.132896 3.440424 3.921317 8 H 3.462174 2.135494 1.089579 2.183072 3.395257 9 H 3.952212 3.395253 2.183071 1.089580 2.135494 10 H 3.488809 3.921317 3.440427 2.132897 1.090269 11 C 2.471952 3.768636 4.216463 3.684380 2.453125 12 H 3.461541 4.637491 4.860861 4.041681 2.703257 13 H 2.815817 4.256042 4.945761 4.614167 3.455723 14 C 1.357339 2.453110 3.684365 4.216447 3.768628 15 H 2.170332 3.455721 4.614173 4.945771 4.256054 16 H 2.139620 2.703230 4.041646 4.860824 4.637467 17 S 2.809987 3.942597 4.753126 4.753036 3.942404 18 O 3.261448 3.960892 4.526018 4.525778 3.960386 19 O 3.884100 5.140178 6.063458 6.063313 5.139862 6 7 8 9 10 6 C 0.000000 7 H 3.488811 0.000000 8 H 3.952215 2.494089 0.000000 9 H 3.462173 4.307363 2.460978 0.000000 10 H 2.184736 5.011386 4.307366 2.494089 0.000000 11 C 1.357344 4.642108 5.304158 4.584698 2.657332 12 H 2.139627 5.582511 5.920909 4.766018 2.455915 13 H 2.170330 4.965819 6.029925 5.567326 3.706032 14 C 2.471957 2.657315 4.584682 5.304141 4.642103 15 H 2.815827 3.706019 5.567330 6.029938 4.965837 16 H 3.461542 2.455890 4.765981 5.920867 5.582489 17 S 2.809879 4.436669 5.718682 5.718547 4.436357 18 O 3.261170 4.454388 5.358228 5.357874 4.453578 19 O 3.883906 5.524152 7.044135 7.043919 5.523625 11 12 13 14 15 11 C 0.000000 12 H 1.083445 0.000000 13 H 1.084926 1.795675 0.000000 14 C 2.890972 3.958849 2.734860 0.000000 15 H 2.734831 3.762620 2.180000 1.084922 0.000000 16 H 3.958854 5.015148 3.762663 1.083444 1.795673 17 S 2.483596 3.096343 2.487268 2.483797 2.487278 18 O 3.300699 3.725266 3.663708 3.301181 3.663904 19 O 3.174980 3.671413 2.706200 3.175423 2.706444 16 17 18 19 16 H 0.000000 17 S 3.096654 0.000000 18 O 3.726039 1.416535 0.000000 19 O 3.672110 1.419609 2.593763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443600 0.6929016 0.6487474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4828301007 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146562812296E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048313 -0.000397849 -0.000487221 2 6 0.000241803 -0.000114289 0.000212209 3 6 0.000040128 -0.000096161 0.000264464 4 6 0.000039926 0.000096920 0.000263958 5 6 0.000240982 0.000113920 0.000211760 6 6 -0.000048477 0.000396047 -0.000487946 7 1 0.000022687 -0.000010077 0.000046344 8 1 -0.000001734 0.000009337 0.000046716 9 1 -0.000001755 -0.000009197 0.000046626 10 1 0.000022542 0.000010061 0.000046265 11 6 0.003696780 0.002619432 -0.004949421 12 1 0.000577089 0.000254935 -0.000832084 13 1 0.000020920 0.000096587 0.000166488 14 6 0.003695103 -0.002620836 -0.004946723 15 1 0.000020914 -0.000096300 0.000166604 16 1 0.000576781 -0.000255230 -0.000831994 17 16 -0.008397775 0.000005486 0.009315312 18 8 0.000258275 -0.000000587 0.002440681 19 8 -0.000955875 -0.000002197 -0.000692038 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315312 RMS 0.002128279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011102259 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97691 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694317 -0.739686 -0.673009 2 6 0 1.850232 -1.415771 -0.073865 3 6 0 2.895884 -0.727159 0.429117 4 6 0 2.895695 0.727747 0.428762 5 6 0 1.849878 1.415846 -0.074583 6 6 0 0.694153 0.739171 -0.673425 7 1 0 1.831819 -2.505934 -0.071387 8 1 0 3.764172 -1.229757 0.854129 9 1 0 3.763844 1.230778 0.853548 10 1 0 1.831186 2.506006 -0.072637 11 6 0 -0.385379 1.451802 -1.077194 12 1 0 -0.473302 2.516800 -0.899354 13 1 0 -1.155749 1.090675 -1.749748 14 6 0 -0.385073 -1.452792 -1.076307 15 1 0 -1.155610 -1.092212 -1.748958 16 1 0 -0.472739 -2.517707 -0.897852 17 16 0 -1.809895 -0.000024 0.397132 18 8 0 -1.374535 0.000804 1.743506 19 8 0 -3.092265 -0.000039 -0.208619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467039 0.000000 3 C 2.462060 1.349284 0.000000 4 C 2.865890 2.437273 1.454907 0.000000 5 C 2.517887 2.831618 2.437277 1.349285 0.000000 6 C 1.478857 2.517889 2.865894 2.462059 1.467039 7 H 2.185291 1.090321 2.132318 3.440738 3.921824 8 H 3.463572 2.135168 1.089570 2.183349 3.395033 9 H 3.954124 3.395030 2.183349 1.089571 2.135168 10 H 3.491050 3.921824 3.440741 2.132319 1.090322 11 C 2.476233 3.771950 4.217054 3.682066 2.450081 12 H 3.466881 4.641698 4.862050 4.039151 2.699910 13 H 2.816440 4.257555 4.946485 4.614307 3.456257 14 C 1.355084 2.450071 3.682054 4.217040 3.771941 15 H 2.168910 3.456257 4.614313 4.946493 4.257563 16 H 2.138676 2.699890 4.039125 4.862019 4.641677 17 S 2.821947 3.952557 4.761734 4.761642 3.952360 18 O 3.266193 3.963413 4.527033 4.526794 3.962907 19 O 3.885992 5.143027 6.065752 6.065608 5.142711 6 7 8 9 10 6 C 0.000000 7 H 3.491052 0.000000 8 H 3.954127 2.493831 0.000000 9 H 3.463571 4.307115 2.460535 0.000000 10 H 2.185291 5.011941 4.307117 2.493831 0.000000 11 C 1.355088 4.646644 5.304672 4.581776 2.652102 12 H 2.138682 5.588110 5.921789 4.762344 2.448314 13 H 2.168909 4.967702 6.030772 5.567690 3.706433 14 C 2.476235 2.652091 4.581764 5.304658 4.646637 15 H 2.816444 3.706426 5.567696 6.030783 4.967713 16 H 3.466880 2.448300 4.762317 5.921754 5.588089 17 S 2.821836 4.445355 5.726370 5.726234 4.445036 18 O 3.265916 4.456263 5.358319 5.357965 4.455453 19 O 3.885799 5.526749 7.046444 7.046229 5.526222 11 12 13 14 15 11 C 0.000000 12 H 1.083318 0.000000 13 H 1.084533 1.795199 0.000000 14 C 2.904594 3.974513 2.741658 0.000000 15 H 2.741629 3.769925 2.182887 1.084530 0.000000 16 H 3.974519 5.034507 3.769967 1.083317 1.795197 17 S 2.512108 3.130777 2.495321 2.512305 2.495329 18 O 3.322675 3.758612 3.665857 3.323149 3.666049 19 O 3.192099 3.697372 2.704594 3.192532 2.704832 16 17 18 19 16 H 0.000000 17 S 3.131086 0.000000 18 O 3.759376 1.415013 0.000000 19 O 3.698055 1.418241 2.600267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295976 0.6906228 0.6473157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1671833743 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496874113992E-03 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017118 -0.000350741 -0.000532995 2 6 0.000255432 -0.000074965 0.000186348 3 6 0.000053308 -0.000078601 0.000306438 4 6 0.000053188 0.000079183 0.000306091 5 6 0.000254885 0.000074751 0.000186064 6 6 0.000017022 0.000349384 -0.000533601 7 1 0.000021181 -0.000006579 0.000046358 8 1 -0.000004507 0.000007631 0.000055125 9 1 -0.000004519 -0.000007528 0.000055062 10 1 0.000021082 0.000006576 0.000046306 11 6 0.003762458 0.002450330 -0.005137175 12 1 0.000601892 0.000234468 -0.000875680 13 1 0.000042323 0.000097521 0.000107412 14 6 0.003761131 -0.002452128 -0.005134532 15 1 0.000042318 -0.000097361 0.000107536 16 1 0.000601674 -0.000234802 -0.000875558 17 16 -0.008638864 0.000004474 0.009673496 18 8 0.000122149 0.000000025 0.002631382 19 8 -0.000979270 -0.000001641 -0.000618077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673496 RMS 0.002189351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008588728 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.22116 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694287 -0.740700 -0.674567 2 6 0 1.851047 -1.415903 -0.073334 3 6 0 2.895975 -0.727455 0.429962 4 6 0 2.895786 0.728045 0.429606 5 6 0 1.850692 1.415978 -0.074052 6 6 0 0.694123 0.740181 -0.674984 7 1 0 1.832452 -2.506104 -0.069953 8 1 0 3.764010 -1.229581 0.856010 9 1 0 3.763681 1.230604 0.855427 10 1 0 1.831817 2.506175 -0.071205 11 6 0 -0.374992 1.457965 -1.091037 12 1 0 -0.454366 2.525712 -0.926935 13 1 0 -1.155979 1.092290 -1.748099 14 6 0 -0.374688 -1.458959 -1.090143 15 1 0 -1.155839 -1.093825 -1.747305 16 1 0 -0.453809 -2.526630 -0.925428 17 16 0 -1.818591 -0.000020 0.406935 18 8 0 -1.374456 0.000804 1.748954 19 8 0 -3.094276 -0.000042 -0.209771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468153 0.000000 3 C 2.463248 1.348756 0.000000 4 C 2.867578 2.437405 1.455500 0.000000 5 C 2.519752 2.831881 2.437407 1.348757 0.000000 6 C 1.480881 2.519754 2.867581 2.463247 1.468153 7 H 2.185779 1.090364 2.131803 3.440923 3.922126 8 H 3.464804 2.134906 1.089556 2.183560 3.394817 9 H 3.955768 3.394815 2.183560 1.089556 2.134906 10 H 3.492881 3.922126 3.440926 2.131804 1.090364 11 C 2.480107 3.774929 4.217668 3.680098 2.447384 12 H 3.471677 4.645417 4.863030 4.036747 2.696704 13 H 2.817056 4.258882 4.947096 4.614311 3.456483 14 C 1.353259 2.447377 3.680089 4.217656 3.774920 15 H 2.167587 3.456484 4.614317 4.947102 4.258887 16 H 2.137897 2.696690 4.036727 4.863004 4.645398 17 S 2.834221 3.962527 4.770411 4.770318 3.962327 18 O 3.271540 3.966316 4.528430 4.528192 3.965810 19 O 3.888164 5.145823 6.068072 6.067928 5.145507 6 7 8 9 10 6 C 0.000000 7 H 3.492882 0.000000 8 H 3.955770 2.493558 0.000000 9 H 3.464804 4.306851 2.460186 0.000000 10 H 2.185779 5.012279 4.306852 2.493558 0.000000 11 C 1.353262 4.650727 5.305208 4.579195 2.647415 12 H 2.137902 5.593132 5.922484 4.758786 2.441165 13 H 2.167587 4.969440 6.031481 5.567812 3.706476 14 C 2.480107 2.647408 4.579187 5.305196 4.650719 15 H 2.817057 3.706471 5.567818 6.031490 4.969447 16 H 3.471675 2.441157 4.758766 5.922456 5.593113 17 S 2.834109 4.453986 5.734014 5.733877 4.453662 18 O 3.271264 4.458393 5.358640 5.358288 4.457583 19 O 3.887971 5.529245 7.048670 7.048455 5.528717 11 12 13 14 15 11 C 0.000000 12 H 1.083196 0.000000 13 H 1.084153 1.794789 0.000000 14 C 2.916924 3.988808 2.748125 0.000000 15 H 2.748097 3.777052 2.186115 1.084150 0.000000 16 H 3.988814 5.052343 3.777091 1.083196 1.794787 17 S 2.540397 3.165382 2.505268 2.540590 2.505274 18 O 3.344816 3.792374 3.669939 3.345283 3.670127 19 O 3.208882 3.723289 2.704929 3.209307 2.705164 16 17 18 19 16 H 0.000000 17 S 3.165688 0.000000 18 O 3.793130 1.413602 0.000000 19 O 3.723961 1.416933 2.606604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150991 0.6882598 0.6459103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8516534122 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.477480515656E-03 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099441 -0.000294003 -0.000579229 2 6 0.000259292 -0.000038777 0.000154945 3 6 0.000063007 -0.000059641 0.000343016 4 6 0.000062925 0.000060109 0.000342775 5 6 0.000258895 0.000038646 0.000154780 6 6 0.000099384 0.000292944 -0.000579720 7 1 0.000019212 -0.000003317 0.000044309 8 1 -0.000007267 0.000005874 0.000061972 9 1 -0.000007274 -0.000005793 0.000061929 10 1 0.000019140 0.000003319 0.000044276 11 6 0.003682242 0.002168117 -0.005141328 12 1 0.000596323 0.000200306 -0.000879740 13 1 0.000065053 0.000090577 0.000048725 14 6 0.003681172 -0.002170160 -0.005138890 15 1 0.000065044 -0.000090500 0.000048840 16 1 0.000596158 -0.000200663 -0.000879604 17 16 -0.008534564 0.000003644 0.009660171 18 8 -0.000052394 0.000000488 0.002730582 19 8 -0.000965790 -0.000001171 -0.000497809 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660171 RMS 0.002167702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001855390 Current lowest Hessian eigenvalue = 0.0000547650 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46541 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694567 -0.741525 -0.676277 2 6 0 1.851863 -1.415954 -0.072891 3 6 0 2.896101 -0.727686 0.430931 4 6 0 2.895912 0.728277 0.430574 5 6 0 1.851507 1.416029 -0.073610 6 6 0 0.694403 0.741005 -0.676695 7 1 0 1.833045 -2.506183 -0.068563 8 1 0 3.763749 -1.229448 0.858148 9 1 0 3.763420 1.230474 0.857564 10 1 0 1.832407 2.506254 -0.069816 11 6 0 -0.364778 1.463427 -1.105105 12 1 0 -0.435474 2.533717 -0.954979 13 1 0 -1.155129 1.093825 -1.748024 14 6 0 -0.364478 -1.464427 -1.104205 15 1 0 -1.154990 -1.095359 -1.747228 16 1 0 -0.434920 -2.534647 -0.953467 17 16 0 -1.827278 -0.000017 0.416845 18 8 0 -1.374764 0.000806 1.754679 19 8 0 -3.096288 -0.000044 -0.210672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469102 0.000000 3 C 2.464316 1.348326 0.000000 4 C 2.869034 2.437466 1.455963 0.000000 5 C 2.521261 2.831983 2.437468 1.348327 0.000000 6 C 1.482530 2.521263 2.869035 2.464315 1.469102 7 H 2.186198 1.090399 2.131345 3.441010 3.922258 8 H 3.465891 2.134696 1.089537 2.183723 3.394612 9 H 3.957184 3.394610 2.183723 1.089538 2.134696 10 H 3.494359 3.922258 3.441012 2.131346 1.090399 11 C 2.483531 3.777539 4.218260 3.678431 2.445025 12 H 3.475900 4.648644 4.863835 4.034538 2.693756 13 H 2.817540 4.259937 4.947546 4.614201 3.456492 14 C 1.351771 2.445020 3.678424 4.218250 3.777531 15 H 2.166332 3.456493 4.614206 4.947552 4.259940 16 H 2.137256 2.693745 4.034522 4.863813 4.648628 17 S 2.846833 3.972505 4.779123 4.779029 3.972303 18 O 3.277611 3.969678 4.530265 4.530026 3.969171 19 O 3.890651 5.148590 6.070407 6.070264 5.148274 6 7 8 9 10 6 C 0.000000 7 H 3.494360 0.000000 8 H 3.957185 2.493283 0.000000 9 H 3.465890 4.306583 2.459922 0.000000 10 H 2.186198 5.012437 4.306585 2.493283 0.000000 11 C 1.351774 4.654315 5.305721 4.576937 2.643281 12 H 2.137260 5.597544 5.923032 4.755466 2.434656 13 H 2.166333 4.970898 6.032006 5.567754 3.706307 14 C 2.483530 2.643276 4.576931 5.305710 4.654307 15 H 2.817539 3.706304 5.567760 6.032014 4.970902 16 H 3.475898 2.434652 4.755451 5.923008 5.597526 17 S 2.846721 4.462561 5.741588 5.741450 4.462233 18 O 3.277335 4.460856 5.359254 5.358902 4.460044 19 O 3.890458 5.531658 7.050809 7.050595 5.531130 11 12 13 14 15 11 C 0.000000 12 H 1.083077 0.000000 13 H 1.083792 1.794468 0.000000 14 C 2.927855 4.001558 2.753959 0.000000 15 H 2.753932 3.783590 2.189184 1.083789 0.000000 16 H 4.001564 5.068365 3.783627 1.083077 1.794466 17 S 2.568444 3.199817 2.516929 2.568633 2.516934 18 O 3.367150 3.826245 3.675848 3.367611 3.676034 19 O 3.225353 3.748849 2.707046 3.225772 2.707278 16 17 18 19 16 H 0.000000 17 S 3.200120 0.000000 18 O 3.826994 1.412292 0.000000 19 O 3.749511 1.415685 2.612710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008688 0.6858112 0.6445332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5368979339 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142688814185E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190088 -0.000238730 -0.000631030 2 6 0.000258695 -0.000010586 0.000122532 3 6 0.000067152 -0.000042976 0.000374758 4 6 0.000067084 0.000043373 0.000374595 5 6 0.000258389 0.000010499 0.000122455 6 6 0.000190047 0.000237850 -0.000631430 7 1 0.000017183 -0.000000726 0.000040983 8 1 -0.000009968 0.000004309 0.000067629 9 1 -0.000009975 -0.000004241 0.000067601 10 1 0.000017126 0.000000732 0.000040965 11 6 0.003509731 0.001827622 -0.005016859 12 1 0.000567831 0.000159732 -0.000853655 13 1 0.000085773 0.000076528 -0.000005232 14 6 0.003508854 -0.001829794 -0.005014717 15 1 0.000085765 -0.000076516 -0.000005134 16 1 0.000567700 -0.000160092 -0.000853521 17 16 -0.008191820 0.000002934 0.009386406 18 8 -0.000249592 0.000000845 0.002762781 19 8 -0.000930061 -0.000000764 -0.000349126 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386406 RMS 0.002090751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70966 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695184 -0.742194 -0.678213 2 6 0 1.852696 -1.415945 -0.072531 3 6 0 2.896247 -0.727866 0.432039 4 6 0 2.896057 0.728458 0.431681 5 6 0 1.852339 1.416019 -0.073250 6 6 0 0.695019 0.741670 -0.678633 7 1 0 1.833606 -2.506191 -0.067226 8 1 0 3.763378 -1.229351 0.860575 9 1 0 3.763048 1.230379 0.859990 10 1 0 1.832966 2.506263 -0.068479 11 6 0 -0.354722 1.468145 -1.119397 12 1 0 -0.416889 2.540706 -0.983226 13 1 0 -1.153261 1.095054 -1.749489 14 6 0 -0.354424 -1.469151 -1.118492 15 1 0 -1.153122 -1.096589 -1.748690 16 1 0 -0.416339 -2.541649 -0.981708 17 16 0 -1.835931 -0.000014 0.426848 18 8 0 -1.375531 0.000808 1.760703 19 8 0 -3.098307 -0.000045 -0.211277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469906 0.000000 3 C 2.465268 1.347977 0.000000 4 C 2.870283 2.437477 1.456324 0.000000 5 C 2.522473 2.831963 2.437479 1.347977 0.000000 6 C 1.483864 2.522474 2.870284 2.465267 1.469906 7 H 2.186549 1.090427 2.130942 3.441027 3.922259 8 H 3.466843 2.134528 1.089516 2.183852 3.394419 9 H 3.958397 3.394417 2.183852 1.089516 2.134527 10 H 3.495540 3.922260 3.441029 2.130942 1.090427 11 C 2.486472 3.779762 4.218794 3.677030 2.443003 12 H 3.479536 4.651394 4.864505 4.032595 2.691166 13 H 2.817776 4.260643 4.947789 4.613987 3.456361 14 C 1.350551 2.442999 3.677025 4.218786 3.779754 15 H 2.165121 3.456361 4.613992 4.947794 4.260645 16 H 2.136733 2.691158 4.032581 4.864487 4.651379 17 S 2.859813 3.982487 4.787829 4.787735 3.982283 18 O 3.284543 3.973586 4.532593 4.532355 3.973078 19 O 3.893506 5.151354 6.072747 6.072604 5.151038 6 7 8 9 10 6 C 0.000000 7 H 3.495541 0.000000 8 H 3.958397 2.493021 0.000000 9 H 3.466843 4.306325 2.459730 0.000000 10 H 2.186550 5.012455 4.306326 2.493021 0.000000 11 C 1.350554 4.657381 5.306178 4.574991 2.639716 12 H 2.136737 5.601335 5.923475 4.752502 2.428949 13 H 2.165122 4.971956 6.032299 5.567566 3.706057 14 C 2.486471 2.639713 4.574986 5.306169 4.657373 15 H 2.817773 3.706054 5.567571 6.032306 4.971959 16 H 3.479534 2.428947 4.752490 5.923455 5.601319 17 S 2.859701 4.471077 5.749056 5.748917 4.470747 18 O 3.284267 4.463735 5.360215 5.359862 4.462921 19 O 3.893313 5.534012 7.052856 7.052642 5.533483 11 12 13 14 15 11 C 0.000000 12 H 1.082956 0.000000 13 H 1.083456 1.794244 0.000000 14 C 2.937297 4.012625 2.758885 0.000000 15 H 2.758861 3.789181 2.191643 1.083453 0.000000 16 H 4.012630 5.082355 3.789215 1.082956 1.794243 17 S 2.596217 3.233767 2.530150 2.596402 2.530152 18 O 3.389706 3.859952 3.683508 3.390162 3.683692 19 O 3.241531 3.773769 2.710820 3.241945 2.711050 16 17 18 19 16 H 0.000000 17 S 3.234066 0.000000 18 O 3.860694 1.411077 0.000000 19 O 3.774423 1.414496 2.618524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8869035 0.6832754 0.6431850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2232437998 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233155199021E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283494 -0.000189757 -0.000688978 2 6 0.000256668 0.000007841 0.000090375 3 6 0.000065011 -0.000029799 0.000402386 4 6 0.000064943 0.000030151 0.000402282 5 6 0.000256408 -0.000007908 0.000090354 6 6 0.000283460 0.000188985 -0.000689300 7 1 0.000015357 0.000001039 0.000036883 8 1 -0.000012688 0.000003068 0.000072486 9 1 -0.000012697 -0.000003008 0.000072467 10 1 0.000015310 -0.000001032 0.000036875 11 6 0.003280856 0.001468265 -0.004803172 12 1 0.000523409 0.000118269 -0.000805898 13 1 0.000102847 0.000057309 -0.000052221 14 6 0.003280132 -0.001470484 -0.004801368 15 1 0.000102840 -0.000057343 -0.000052147 16 1 0.000523301 -0.000118623 -0.000805777 17 16 -0.007689870 0.000002310 0.008934260 18 8 -0.000456245 0.000001123 0.002746763 19 8 -0.000882536 -0.000000407 -0.000186269 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934260 RMS 0.001978271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.95390 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696171 -0.742730 -0.680451 2 6 0 1.853563 -1.415895 -0.072255 3 6 0 2.896395 -0.728008 0.433306 4 6 0 2.896205 0.728600 0.432948 5 6 0 1.853206 1.415969 -0.072974 6 6 0 0.696006 0.742205 -0.680871 7 1 0 1.834150 -2.506152 -0.065956 8 1 0 3.762878 -1.229282 0.863336 9 1 0 3.762549 1.230312 0.862750 10 1 0 1.833509 2.506224 -0.067209 11 6 0 -0.344820 1.472083 -1.133904 12 1 0 -0.398859 2.546607 -1.011425 13 1 0 -1.150424 1.095782 -1.752458 14 6 0 -0.344523 -1.473096 -1.132993 15 1 0 -1.150285 -1.097320 -1.751657 16 1 0 -0.398312 -2.547562 -1.009902 17 16 0 -1.844515 -0.000012 0.436924 18 8 0 -1.376831 0.000811 1.767049 19 8 0 -3.100344 -0.000046 -0.211539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470581 0.000000 3 C 2.466102 1.347694 0.000000 4 C 2.871345 2.437457 1.456608 0.000000 5 C 2.523439 2.831865 2.437458 1.347695 0.000000 6 C 1.484935 2.523439 2.871346 2.466101 1.470581 7 H 2.186837 1.090448 2.130593 3.441001 3.922174 8 H 3.467666 2.134394 1.089493 2.183955 3.394242 9 H 3.959424 3.394242 2.183955 1.089493 2.134394 10 H 3.496471 3.922174 3.441003 2.130593 1.090448 11 C 2.488911 3.781587 4.219244 3.675872 2.441319 12 H 3.482582 4.653695 4.865085 4.030982 2.689020 13 H 2.817666 4.260932 4.947779 4.613679 3.456151 14 C 1.349546 2.441316 3.675868 4.219237 3.781581 15 H 2.163935 3.456152 4.613683 4.947784 4.260934 16 H 2.136317 2.689014 4.030971 4.865070 4.653681 17 S 2.873194 3.992464 4.796480 4.796386 3.992260 18 O 3.292484 3.978134 4.535473 4.535234 3.977625 19 O 3.896792 5.154147 6.075084 6.074940 5.153830 6 7 8 9 10 6 C 0.000000 7 H 3.496471 0.000000 8 H 3.959424 2.492784 0.000000 9 H 3.467665 4.306087 2.459595 0.000000 10 H 2.186838 5.012377 4.306088 2.492784 0.000000 11 C 1.349548 4.659912 5.306555 4.573353 2.636741 12 H 2.136321 5.604518 5.923861 4.749998 2.424179 13 H 2.163936 4.972515 6.032317 5.567290 3.705842 14 C 2.488910 2.636739 4.573349 5.306548 4.659904 15 H 2.817663 3.705840 5.567295 6.032324 4.972516 16 H 3.482580 2.424178 4.749989 5.923844 5.604503 17 S 2.873082 4.479531 5.756370 5.756230 4.479199 18 O 3.292208 4.467121 5.361571 5.361218 4.466305 19 O 3.896599 5.536334 7.054800 7.054586 5.535804 11 12 13 14 15 11 C 0.000000 12 H 1.082831 0.000000 13 H 1.083148 1.794121 0.000000 14 C 2.945179 4.021908 2.762670 0.000000 15 H 2.762648 3.793519 2.193102 1.083145 0.000000 16 H 4.021913 5.094170 3.793550 1.082831 1.794120 17 S 2.623671 3.266941 2.544783 2.623851 2.544784 18 O 3.412509 3.893254 3.692852 3.412962 3.693035 19 O 3.257428 3.797799 2.716149 3.257837 2.716378 16 17 18 19 16 H 0.000000 17 S 3.267234 0.000000 18 O 3.893991 1.409951 0.000000 19 O 3.798447 1.413369 2.623987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731953 0.6806513 0.6418654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9107946584 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317959144900E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374967 -0.000148668 -0.000750800 2 6 0.000254941 0.000016921 0.000058061 3 6 0.000056629 -0.000020162 0.000426603 4 6 0.000056551 0.000020487 0.000426543 5 6 0.000254704 -0.000016985 0.000058070 6 6 0.000374932 0.000147954 -0.000751053 7 1 0.000013908 0.000001999 0.000032223 8 1 -0.000015520 0.000002188 0.000076844 9 1 -0.000015531 -0.000002132 0.000076834 10 1 0.000013865 -0.000001994 0.000032222 11 6 0.003020824 0.001118473 -0.004529516 12 1 0.000469316 0.000079831 -0.000743855 13 1 0.000115635 0.000035371 -0.000091082 14 6 0.003020228 -0.001120680 -0.004528064 15 1 0.000115627 -0.000035436 -0.000091034 16 1 0.000469225 -0.000080172 -0.000743752 17 16 -0.007088430 0.000001748 0.008365639 18 8 -0.000661445 0.000001345 0.002696609 19 8 -0.000830427 -0.000000089 -0.000020490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365639 RMS 0.001844787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19814 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697565 -0.743157 -0.683064 2 6 0 1.854483 -1.415828 -0.072075 3 6 0 2.896525 -0.728120 0.434754 4 6 0 2.896335 0.728714 0.434396 5 6 0 1.854125 1.415902 -0.072794 6 6 0 0.697401 0.742628 -0.683485 7 1 0 1.834695 -2.506086 -0.064775 8 1 0 3.762225 -1.229233 0.866489 9 1 0 3.761894 1.230265 0.865903 10 1 0 1.834052 2.506159 -0.066028 11 6 0 -0.335075 1.475222 -1.148599 12 1 0 -0.381609 2.551389 -1.039330 13 1 0 -1.146669 1.095856 -1.756884 14 6 0 -0.334781 -1.476242 -1.147684 15 1 0 -1.146530 -1.097397 -1.756082 16 1 0 -0.381064 -2.552357 -1.037802 17 16 0 -1.852990 -0.000010 0.447045 18 8 0 -1.378742 0.000815 1.773743 19 8 0 -3.102412 -0.000046 -0.211410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471140 0.000000 3 C 2.466813 1.347468 0.000000 4 C 2.872231 2.437423 1.456834 0.000000 5 C 2.524202 2.831730 2.437424 1.347468 0.000000 6 C 1.485785 2.524202 2.872231 2.466813 1.471140 7 H 2.187068 1.090462 2.130300 3.440957 3.922045 8 H 3.468360 2.134290 1.089470 2.184039 3.394088 9 H 3.960278 3.394087 2.184039 1.089470 2.134290 10 H 3.497197 3.922045 3.440958 2.130300 1.090462 11 C 2.490838 3.783020 4.219593 3.674937 2.439975 12 H 3.485049 4.655588 4.865621 4.029755 2.687383 13 H 2.817136 4.260757 4.947483 4.613283 3.455916 14 C 1.348712 2.439972 3.674934 4.219588 3.783014 15 H 2.162763 3.455917 4.613288 4.947488 4.260759 16 H 2.135998 2.687378 4.029746 4.865608 4.655576 17 S 2.886996 4.002423 4.805018 4.804923 4.002217 18 O 3.301582 3.983424 4.538959 4.538719 3.982914 19 O 3.900577 5.157002 6.077406 6.077263 5.156683 6 7 8 9 10 6 C 0.000000 7 H 3.497197 0.000000 8 H 3.960278 2.492584 0.000000 9 H 3.468359 4.305878 2.459499 0.000000 10 H 2.187068 5.012245 4.305879 2.492584 0.000000 11 C 1.348714 4.661908 5.306837 4.572022 2.634370 12 H 2.136001 5.607121 5.924238 4.748041 2.420436 13 H 2.162764 4.972499 6.032028 5.566962 3.705758 14 C 2.490836 2.634368 4.572019 5.306832 4.661902 15 H 2.817133 3.705756 5.566968 6.032035 4.972501 16 H 3.485047 2.420436 4.748033 5.924224 5.607108 17 S 2.886885 4.487917 5.763468 5.763328 4.487583 18 O 3.301306 4.471115 5.363363 5.363009 4.470296 19 O 3.900384 5.538661 7.056628 7.056413 5.538129 11 12 13 14 15 11 C 0.000000 12 H 1.082700 0.000000 13 H 1.082872 1.794095 0.000000 14 C 2.951464 4.029360 2.765136 0.000000 15 H 2.765115 3.796377 2.193253 1.082870 0.000000 16 H 4.029365 5.103745 3.796404 1.082700 1.794094 17 S 2.650746 3.299077 2.560686 2.650921 2.560686 18 O 3.435579 3.925949 3.703822 3.436028 3.704005 19 O 3.273055 3.820738 2.722943 3.273461 2.723172 16 17 18 19 16 H 0.000000 17 S 3.299365 0.000000 18 O 3.926681 1.408914 0.000000 19 O 3.821380 1.412309 2.629043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597334 0.6779399 0.6405736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995115596 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396499174792E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460036 -0.000115372 -0.000812650 2 6 0.000254436 0.000018452 0.000024557 3 6 0.000042537 -0.000013635 0.000447934 4 6 0.000042446 0.000013944 0.000447906 5 6 0.000254205 -0.000018525 0.000024578 6 6 0.000459996 0.000114684 -0.000812845 7 1 0.000012976 0.000002305 0.000027017 8 1 -0.000018548 0.000001647 0.000080878 9 1 -0.000018562 -0.000001593 0.000080873 10 1 0.000012935 -0.000002303 0.000027019 11 6 0.002748082 0.000798636 -0.004218206 12 1 0.000410987 0.000046892 -0.000673865 13 1 0.000124016 0.000013148 -0.000121337 14 6 0.002747599 -0.000800784 -0.004217096 15 1 0.000124008 -0.000013235 -0.000121315 16 1 0.000410911 -0.000047214 -0.000673784 17 16 -0.006433458 0.000001232 0.007728227 18 8 -0.000856342 0.000001526 0.002622607 19 8 -0.000778259 0.000000195 0.000139501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728227 RMS 0.001701097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.44236 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699400 -0.743491 -0.686121 2 6 0 1.855475 -1.415763 -0.072011 3 6 0 2.896614 -0.728212 0.436409 4 6 0 2.896423 0.728806 0.436051 5 6 0 1.855116 1.415836 -0.072730 6 6 0 0.699235 0.742960 -0.686543 7 1 0 1.835265 -2.506014 -0.063724 8 1 0 3.761381 -1.229196 0.870098 9 1 0 3.761051 1.230230 0.869512 10 1 0 1.834620 2.506086 -0.064976 11 6 0 -0.325501 1.477565 -1.163441 12 1 0 -0.365317 2.555063 -1.066711 13 1 0 -1.142057 1.095174 -1.762694 14 6 0 -0.325208 -1.478593 -1.162523 15 1 0 -1.141918 -1.096719 -1.761892 16 1 0 -0.364775 -2.556044 -1.065178 17 16 0 -1.861310 -0.000008 0.457174 18 8 0 -1.381337 0.000819 1.780804 19 8 0 -3.104523 -0.000045 -0.210847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471595 0.000000 3 C 2.467399 1.347289 0.000000 4 C 2.872950 2.437391 1.457018 0.000000 5 C 2.524802 2.831599 2.437392 1.347289 0.000000 6 C 1.486451 2.524802 2.872950 2.467398 1.471595 7 H 2.187248 1.090470 2.130064 3.440914 3.921910 8 H 3.468927 2.134211 1.089447 2.184106 3.393960 9 H 3.960969 3.393959 2.184107 1.089447 2.134210 10 H 3.497756 3.921911 3.440915 2.130065 1.090470 11 C 2.492258 3.784075 4.219834 3.674209 2.438966 12 H 3.486965 4.657124 4.866154 4.028952 2.686291 13 H 2.816143 4.260095 4.946883 4.612811 3.455699 14 C 1.348019 2.438964 3.674206 4.219829 3.784070 15 H 2.161598 3.455699 4.612816 4.946888 4.260096 16 H 2.135767 2.686286 4.028944 4.866143 4.657113 17 S 2.901228 4.012342 4.813372 4.813277 4.012136 18 O 3.311975 3.989559 4.543098 4.542857 3.989046 19 O 3.904923 5.159953 6.079705 6.079560 5.159633 6 7 8 9 10 6 C 0.000000 7 H 3.497756 0.000000 8 H 3.960968 2.492431 0.000000 9 H 3.468927 4.305705 2.459425 0.000000 10 H 2.187249 5.012100 4.305706 2.492431 0.000000 11 C 1.348021 4.663388 5.307018 4.570993 2.632604 12 H 2.135770 5.609192 5.924650 4.746688 2.417766 13 H 2.161600 4.971871 6.031417 5.566616 3.705877 14 C 2.492256 2.632602 4.570991 5.307014 4.663382 15 H 2.816140 3.705875 5.566621 6.031425 4.971872 16 H 3.486963 2.417766 4.746682 5.924638 5.609180 17 S 2.901117 4.496227 5.770274 5.770134 4.495892 18 O 3.311699 4.475826 5.365619 5.365264 4.475002 19 O 3.904730 5.541031 7.058321 7.058105 5.540497 11 12 13 14 15 11 C 0.000000 12 H 1.082563 0.000000 13 H 1.082632 1.794156 0.000000 14 C 2.956159 4.034993 2.766175 0.000000 15 H 2.766157 3.797617 2.191893 1.082630 0.000000 16 H 4.034997 5.111107 3.797642 1.082562 1.794155 17 S 2.677373 3.329956 2.577705 2.677543 2.577703 18 O 3.458923 3.957878 3.716349 3.459370 3.716532 19 O 3.288424 3.842437 2.731118 3.288827 2.731346 16 17 18 19 16 H 0.000000 17 S 3.330239 0.000000 18 O 3.958606 1.407967 0.000000 19 O 3.843076 1.411322 2.633637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8465048 0.6751448 0.6393083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892778981 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468604784226E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534547 -0.000089104 -0.000869966 2 6 0.000255459 0.000014909 -0.000011117 3 6 0.000023652 -0.000009579 0.000466654 4 6 0.000023545 0.000009879 0.000466647 5 6 0.000255226 -0.000014998 -0.000011090 6 6 0.000534497 0.000088416 -0.000870114 7 1 0.000012667 0.000002144 0.000021174 8 1 -0.000021794 0.000001386 0.000084612 9 1 -0.000021811 -0.000001333 0.000084611 10 1 0.000012627 -0.000002144 0.000021177 11 6 0.002476422 0.000522524 -0.003886952 12 1 0.000352895 0.000020678 -0.000601076 13 1 0.000128241 -0.000007163 -0.000143057 14 6 0.002476044 -0.000524584 -0.003886162 15 1 0.000128236 0.000007060 -0.000143060 16 1 0.000352832 -0.000020975 -0.000601014 17 16 -0.005760592 0.000000756 0.007059440 18 8 -0.001033889 0.000001675 0.002532342 19 8 -0.000728802 0.000000450 0.000286951 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059440 RMS 0.001555237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995211 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.68659 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701696 -0.743750 -0.689678 2 6 0 1.856558 -1.415714 -0.072095 3 6 0 2.896634 -0.728288 0.438296 4 6 0 2.896443 0.728884 0.437938 5 6 0 1.856198 1.415788 -0.072814 6 6 0 0.701530 0.743216 -0.690100 7 1 0 1.835894 -2.505950 -0.062863 8 1 0 3.760309 -1.229162 0.874229 9 1 0 3.759977 1.230199 0.873643 10 1 0 1.835248 2.506023 -0.064115 11 6 0 -0.316112 1.479148 -1.178372 12 1 0 -0.350110 2.557688 -1.093359 13 1 0 -1.136666 1.093700 -1.769784 14 6 0 -0.315820 -1.480184 -1.177451 15 1 0 -1.136527 -1.095251 -1.768983 16 1 0 -0.349570 -2.558682 -1.091823 17 16 0 -1.869421 -0.000008 0.467267 18 8 0 -1.384682 0.000824 1.788250 19 8 0 -3.106691 -0.000043 -0.209812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471955 0.000000 3 C 2.467858 1.347150 0.000000 4 C 2.873514 2.437375 1.457172 0.000000 5 C 2.525272 2.831502 2.437376 1.347150 0.000000 6 C 1.486966 2.525272 2.873514 2.467857 1.471955 7 H 2.187385 1.090471 2.129886 3.440889 3.921803 8 H 3.469373 2.134151 1.089425 2.184161 3.393860 9 H 3.961506 3.393860 2.184161 1.089425 2.134151 10 H 3.498184 3.921803 3.440890 2.129886 1.090471 11 C 2.493196 3.784781 4.219967 3.673671 2.438279 12 H 3.488373 4.658357 4.866719 4.028586 2.685748 13 H 2.814680 4.258955 4.945985 4.612276 3.455529 14 C 1.347440 2.438277 3.673670 4.219964 3.784777 15 H 2.160443 3.455529 4.612280 4.945990 4.258956 16 H 2.135617 2.685744 4.028579 4.866710 4.658348 17 S 2.915873 4.022196 4.821464 4.821370 4.021990 18 O 3.323776 3.996636 4.547928 4.547686 3.996121 19 O 3.909883 5.163035 6.081965 6.081820 5.162714 6 7 8 9 10 6 C 0.000000 7 H 3.498184 0.000000 8 H 3.961506 2.492328 0.000000 9 H 3.469372 4.305572 2.459361 0.000000 10 H 2.187386 5.011973 4.305573 2.492328 0.000000 11 C 1.347442 4.664386 5.307101 4.570256 2.631423 12 H 2.135620 5.610790 5.925131 4.745961 2.416154 13 H 2.160444 4.970631 6.030494 5.566278 3.706242 14 C 2.493195 2.631421 4.570255 5.307097 4.664381 15 H 2.814677 3.706239 5.566282 6.030501 4.970633 16 H 3.488370 2.416153 4.745955 5.925121 5.610780 17 S 2.915763 4.504459 5.776704 5.776563 4.504123 18 O 3.323499 4.481367 5.368355 5.367997 4.480538 19 O 3.909688 5.543493 7.059856 7.059639 5.542955 11 12 13 14 15 11 C 0.000000 12 H 1.082419 0.000000 13 H 1.082426 1.794291 0.000000 14 C 2.959331 4.038892 2.765777 0.000000 15 H 2.765761 3.797220 2.188952 1.082424 0.000000 16 H 4.038896 5.116370 3.797242 1.082419 1.794290 17 S 2.703479 3.359415 2.595674 2.703645 2.595671 18 O 3.482546 3.988930 3.730348 3.482991 3.730532 19 O 3.303551 3.862821 2.740582 3.303952 2.740810 16 17 18 19 16 H 0.000000 17 S 3.359692 0.000000 18 O 3.989656 1.407114 0.000000 19 O 3.863457 1.410416 2.637720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334935 0.6722728 0.6380672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9799111304 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534410278578E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595084 -0.000068713 -0.000918426 2 6 0.000257842 0.000008869 -0.000049352 3 6 0.000001176 -0.000007298 0.000482675 4 6 0.000001058 0.000007593 0.000482681 5 6 0.000257603 -0.000008980 -0.000049334 6 6 0.000595024 0.000068019 -0.000918530 7 1 0.000013039 0.000001712 0.000014624 8 1 -0.000025225 0.000001328 0.000087941 9 1 -0.000025245 -0.000001274 0.000087944 10 1 0.000012997 -0.000001715 0.000014629 11 6 0.002216033 0.000297961 -0.003549916 12 1 0.000298446 0.000001402 -0.000529500 13 1 0.000128822 -0.000023860 -0.000156708 14 6 0.002215754 -0.000299911 -0.003549406 15 1 0.000128820 0.000023749 -0.000156731 16 1 0.000298397 -0.000001674 -0.000529462 17 16 -0.005097485 0.000000321 0.006388700 18 8 -0.001188806 0.000001797 0.002431273 19 8 -0.000683334 0.000000674 0.000416900 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388700 RMS 0.001413051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.93081 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704459 -0.743947 -0.693775 2 6 0 1.857751 -1.415693 -0.072367 3 6 0 2.896560 -0.728353 0.440438 4 6 0 2.896369 0.728950 0.440080 5 6 0 1.857390 1.415766 -0.073085 6 6 0 0.704293 0.743411 -0.694197 7 1 0 1.836626 -2.505907 -0.062274 8 1 0 3.758966 -1.229128 0.878943 9 1 0 3.758633 1.230167 0.878357 10 1 0 1.835977 2.505980 -0.063526 11 6 0 -0.306918 1.480036 -1.193321 12 1 0 -0.336042 2.559366 -1.119098 13 1 0 -1.130589 1.091475 -1.778011 14 6 0 -0.306628 -1.481080 -1.192398 15 1 0 -1.130450 -1.093032 -1.777212 16 1 0 -0.335504 -2.560374 -1.117560 17 16 0 -1.877272 -0.000007 0.477276 18 8 0 -1.388831 0.000830 1.796088 19 8 0 -3.108928 -0.000041 -0.208277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472234 0.000000 3 C 2.468196 1.347045 0.000000 4 C 2.873939 2.437381 1.457304 0.000000 5 C 2.525642 2.831460 2.437381 1.347045 0.000000 6 C 1.487358 2.525642 2.873938 2.468196 1.472235 7 H 2.187487 1.090465 2.129761 3.440889 3.921743 8 H 3.469705 2.134107 1.089405 2.184203 3.393790 9 H 3.961907 3.393789 2.184203 1.089405 2.134107 10 H 3.498510 3.921743 3.440890 2.129761 1.090466 11 C 2.493698 3.785179 4.220003 3.673306 2.437886 12 H 3.489330 4.659343 4.867337 4.028640 2.685723 13 H 2.812782 4.257381 4.944818 4.611696 3.455424 14 C 1.346954 2.437885 3.673305 4.220001 3.785175 15 H 2.159302 3.455424 4.611700 4.944823 4.257382 16 H 2.135538 2.685720 4.028635 4.867330 4.659335 17 S 2.930894 4.031956 4.829215 4.829121 4.031750 18 O 3.337061 4.004742 4.553469 4.553225 4.004223 19 O 3.915486 5.166280 6.084173 6.084027 5.165956 6 7 8 9 10 6 C 0.000000 7 H 3.498510 0.000000 8 H 3.961906 2.492277 0.000000 9 H 3.469705 4.305479 2.459295 0.000000 10 H 2.187488 5.011887 4.305480 2.492277 0.000000 11 C 1.346956 4.664954 5.307095 4.569791 2.630779 12 H 2.135541 5.611984 5.925702 4.745836 2.415523 13 H 2.159304 4.968831 6.029291 5.565970 3.706858 14 C 2.493697 2.630777 4.569790 5.307093 4.664949 15 H 2.812779 3.706855 5.565974 6.029298 4.968832 16 H 3.489328 2.415521 4.745832 5.925694 5.611975 17 S 2.930785 4.512614 5.782667 5.782527 4.512278 18 O 3.336783 4.487852 5.371570 5.371209 4.487018 19 O 3.915290 5.546097 7.061209 7.060990 5.545555 11 12 13 14 15 11 C 0.000000 12 H 1.082272 0.000000 13 H 1.082255 1.794485 0.000000 14 C 2.961116 4.041218 2.764036 0.000000 15 H 2.764021 3.795288 2.184507 1.082253 0.000000 16 H 4.041221 5.119741 3.795308 1.082271 1.794485 17 S 2.728998 3.387358 2.614420 2.729159 2.614415 18 O 3.506444 4.019052 3.745715 3.506889 3.745900 19 O 3.318463 3.881888 2.751236 3.318864 2.751466 16 17 18 19 16 H 0.000000 17 S 3.387629 0.000000 18 O 4.019777 1.406356 0.000000 19 O 3.882523 1.409596 2.641252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206799 0.6693340 0.6368473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6711770652 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594250040456E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639419 -0.000053083 -0.000954644 2 6 0.000261153 0.000002547 -0.000089598 3 6 -0.000023513 -0.000006235 0.000495507 4 6 -0.000023641 0.000006524 0.000495517 5 6 0.000260906 -0.000002681 -0.000089585 6 6 0.000639345 0.000052376 -0.000954708 7 1 0.000014068 0.000001179 0.000007422 8 1 -0.000028750 0.000001397 0.000090668 9 1 -0.000028771 -0.000001343 0.000090672 10 1 0.000014027 -0.000001185 0.000007424 11 6 0.001974073 0.000127213 -0.003218300 12 1 0.000249909 -0.000011488 -0.000461996 13 1 0.000126366 -0.000035916 -0.000163220 14 6 0.001973892 -0.000129042 -0.003218032 15 1 0.000126366 0.000035803 -0.000163259 16 1 0.000249874 0.000011243 -0.000461978 17 16 -0.004465101 -0.000000081 0.005738789 18 8 -0.001317579 0.000001900 0.002323282 19 8 -0.000642044 0.000000873 0.000526041 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738789 RMS 0.001278580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245761 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.17502 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707677 -0.744096 -0.698430 2 6 0 1.859071 -1.415703 -0.072869 3 6 0 2.896365 -0.728411 0.442856 4 6 0 2.896173 0.729009 0.442498 5 6 0 1.858709 1.415775 -0.073587 6 6 0 0.707511 0.743556 -0.698852 7 1 0 1.837509 -2.505892 -0.062053 8 1 0 3.757310 -1.229089 0.884286 9 1 0 3.756976 1.230132 0.883701 10 1 0 1.836857 2.505963 -0.063305 11 6 0 -0.297927 1.480328 -1.208212 12 1 0 -0.323096 2.560238 -1.143790 13 1 0 -1.123937 1.088607 -1.787206 14 6 0 -0.297637 -1.481381 -1.207288 15 1 0 -1.123798 -1.090170 -1.786410 16 1 0 -0.322559 -2.561259 -1.142250 17 16 0 -1.884812 -0.000008 0.487155 18 8 0 -1.393822 0.000837 1.804317 19 8 0 -3.111243 -0.000037 -0.206227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472444 0.000000 3 C 2.468428 1.346968 0.000000 4 C 2.874242 2.437412 1.457420 0.000000 5 C 2.525935 2.831479 2.437412 1.346968 0.000000 6 C 1.487652 2.525934 2.874242 2.468427 1.472444 7 H 2.187560 1.090455 2.129683 3.440919 3.921741 8 H 3.469939 2.134077 1.089388 2.184236 3.393747 9 H 3.962189 3.393747 2.184236 1.089388 2.134077 10 H 3.498759 3.921741 3.440920 2.129684 1.090456 11 C 2.493828 3.785319 4.219959 3.673091 2.437749 12 H 3.489909 4.660132 4.868017 4.029070 2.686150 13 H 2.810523 4.255450 4.943436 4.611093 3.455388 14 C 1.346545 2.437747 3.673090 4.219958 3.785317 15 H 2.158187 3.455387 4.611096 4.943441 4.255452 16 H 2.135520 2.686147 4.029066 4.868011 4.660126 17 S 2.946231 4.041593 4.836547 4.836453 4.041388 18 O 3.351860 4.013941 4.559724 4.559478 4.013418 19 O 3.921739 5.169712 6.086312 6.086165 5.169385 6 7 8 9 10 6 C 0.000000 7 H 3.498759 0.000000 8 H 3.962188 2.492272 0.000000 9 H 3.469938 4.305425 2.459222 0.000000 10 H 2.187561 5.011855 4.305425 2.492272 0.000000 11 C 1.346546 4.665160 5.307019 4.569567 2.630598 12 H 2.135522 5.612846 5.926366 4.746250 2.415738 13 H 2.158188 4.966562 6.027866 5.565707 3.707700 14 C 2.493827 2.630596 4.569566 5.307017 4.665156 15 H 2.810520 3.707697 5.565711 6.027873 4.966563 16 H 3.489907 2.415737 4.746247 5.926360 5.612838 17 S 2.946122 4.520702 5.788082 5.787941 4.520367 18 O 3.351580 4.495389 5.375252 5.374888 4.494547 19 O 3.921542 5.548895 7.062352 7.062132 5.548348 11 12 13 14 15 11 C 0.000000 12 H 1.082123 0.000000 13 H 1.082115 1.794723 0.000000 14 C 2.961710 4.042198 2.761144 0.000000 15 H 2.761130 3.792040 2.178777 1.082114 0.000000 16 H 4.042201 5.121498 3.792057 1.082122 1.794723 17 S 2.753882 3.413766 2.633767 2.754038 2.633760 18 O 3.530610 4.048249 3.762329 3.531056 3.762517 19 O 3.333197 3.899718 2.762974 3.333599 2.763206 16 17 18 19 16 H 0.000000 17 S 3.414031 0.000000 18 O 4.048976 1.405698 0.000000 19 O 3.900354 1.408869 2.644206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080415 0.6663410 0.6356447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3627988506 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648573794234E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666847 -0.000041195 -0.000976617 2 6 0.000264749 -0.000002508 -0.000130362 3 6 -0.000048943 -0.000005959 0.000504336 4 6 -0.000049079 0.000006242 0.000504347 5 6 0.000264494 0.000002349 -0.000130361 6 6 0.000666760 0.000040480 -0.000976643 7 1 0.000015642 0.000000671 -0.000000203 8 1 -0.000032231 0.000001533 0.000092558 9 1 -0.000032252 -0.000001479 0.000092562 10 1 0.000015600 -0.000000682 -0.000000201 11 6 0.001754843 0.000007550 -0.002900675 12 1 0.000208449 -0.000019009 -0.000400350 13 1 0.000121606 -0.000043048 -0.000163837 14 6 0.001754763 -0.000009252 -0.002900609 15 1 0.000121611 0.000042935 -0.000163889 16 1 0.000208428 0.000018788 -0.000400349 17 16 -0.003878515 -0.000000451 0.005126624 18 8 -0.001418411 0.000001988 0.002211092 19 8 -0.000604360 0.000001048 0.000612578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126624 RMS 0.001154362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855201 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.41924 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711319 -0.744206 -0.703639 2 6 0 1.860530 -1.415742 -0.073644 3 6 0 2.896026 -0.728462 0.445558 4 6 0 2.895833 0.729062 0.445200 5 6 0 1.860167 1.415813 -0.074362 6 6 0 0.711153 0.743663 -0.704062 7 1 0 1.838591 -2.505904 -0.062296 8 1 0 3.755310 -1.229047 0.890282 9 1 0 3.754975 1.230093 0.889697 10 1 0 1.837937 2.505975 -0.063549 11 6 0 -0.289135 1.480148 -1.222971 12 1 0 -0.311188 2.560466 -1.167344 13 1 0 -1.116828 1.085260 -1.797183 14 6 0 -0.288846 -1.481209 -1.222047 15 1 0 -1.116688 -1.086831 -1.796391 16 1 0 -0.310651 -2.561501 -1.165804 17 16 0 -1.892002 -0.000009 0.496860 18 8 0 -1.399668 0.000845 1.812926 19 8 0 -3.113641 -0.000033 -0.203664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472597 0.000000 3 C 2.468571 1.346913 0.000000 4 C 2.874448 2.437465 1.457525 0.000000 5 C 2.526168 2.831556 2.437465 1.346913 0.000000 6 C 1.487869 2.526168 2.874447 2.468571 1.472597 7 H 2.187611 1.090441 2.129644 3.440976 3.921795 8 H 3.470092 2.134057 1.089374 2.184260 3.393729 9 H 3.962376 3.393728 2.184260 1.089374 2.134057 10 H 3.498952 3.921795 3.440977 2.129644 1.090442 11 C 2.493665 3.785260 4.219857 3.673002 2.437815 12 H 3.490187 4.660770 4.868749 4.029803 2.686935 13 H 2.808008 4.253265 4.941909 4.610488 3.455412 14 C 1.346198 2.437813 3.673002 4.219857 3.785258 15 H 2.157106 3.455411 4.610491 4.941914 4.253266 16 H 2.135551 2.686932 4.029800 4.868744 4.660764 17 S 2.961808 4.051083 4.843396 4.843302 4.050879 18 O 3.368155 4.024271 4.566680 4.566431 4.023743 19 O 3.928624 5.173347 6.088365 6.088216 5.173017 6 7 8 9 10 6 C 0.000000 7 H 3.498952 0.000000 8 H 3.962375 2.492304 0.000000 9 H 3.470092 4.305403 2.459141 0.000000 10 H 2.187612 5.011879 4.305404 2.492305 0.000000 11 C 1.346199 4.665082 5.306893 4.569543 2.630783 12 H 2.135553 5.613447 5.927111 4.747103 2.416624 13 H 2.157108 4.963949 6.026294 5.565497 3.708713 14 C 2.493664 2.630781 4.569543 5.306893 4.665079 15 H 2.808005 3.708709 5.565501 6.026301 4.963951 16 H 3.490185 2.416622 4.747100 5.927106 5.613440 17 S 2.961701 4.528740 5.792879 5.792739 4.528406 18 O 3.367872 4.504061 5.379378 5.379009 4.503212 19 O 3.928425 5.551935 7.063263 7.063040 5.551381 11 12 13 14 15 11 C 0.000000 12 H 1.081975 0.000000 13 H 1.082003 1.794989 0.000000 14 C 2.961357 4.042108 2.757372 0.000000 15 H 2.757360 3.787784 2.172091 1.082001 0.000000 16 H 4.042110 5.121967 3.787799 1.081974 1.794989 17 S 2.778105 3.438689 2.653552 2.778256 2.653544 18 O 3.555037 4.076574 3.780058 3.555485 3.780249 19 O 3.347798 3.916450 2.775685 3.348202 2.775920 16 17 18 19 16 H 0.000000 17 S 3.438948 0.000000 18 O 4.077304 1.405141 0.000000 19 O 3.917089 1.408239 2.646571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955545 0.6633080 0.6344547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0544935318 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697882499236E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678234 -0.000032181 -0.000983809 2 6 0.000267901 -0.000005512 -0.000169455 3 6 -0.000073641 -0.000006186 0.000508206 4 6 -0.000073777 0.000006461 0.000508208 5 6 0.000267644 0.000005328 -0.000169456 6 6 0.000678129 0.000031459 -0.000983802 7 1 0.000017564 0.000000275 -0.000007848 8 1 -0.000035502 0.000001694 0.000093393 9 1 -0.000035525 -0.000001640 0.000093396 10 1 0.000017523 -0.000000288 -0.000007848 11 6 0.001560172 -0.000067694 -0.002603212 12 1 0.000174253 -0.000022372 -0.000345440 13 1 0.000115246 -0.000045664 -0.000159997 14 6 0.001560185 0.000066117 -0.002603311 15 1 0.000115256 0.000045552 -0.000160056 16 1 0.000174247 0.000022178 -0.000345455 17 16 -0.003347550 -0.000000789 0.004563760 18 8 -0.001491067 0.000002064 0.002096679 19 8 -0.000569292 0.000001200 0.000676048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563760 RMS 0.001041715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003484156 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66347 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715342 -0.744288 -0.709379 2 6 0 1.862137 -1.415804 -0.074724 3 6 0 2.895524 -0.728509 0.448543 4 6 0 2.895330 0.729110 0.448185 5 6 0 1.861772 1.415874 -0.075442 6 6 0 0.715175 0.743740 -0.709801 7 1 0 1.839917 -2.505941 -0.063087 8 1 0 3.752944 -1.229002 0.896926 9 1 0 3.752607 1.230052 0.896341 10 1 0 1.839261 2.506011 -0.064339 11 6 0 -0.280533 1.479626 -1.237531 12 1 0 -0.300186 2.560220 -1.189712 13 1 0 -1.109373 1.081629 -1.807759 14 6 0 -0.280243 -1.480696 -1.236608 15 1 0 -1.109232 -1.083208 -1.806971 16 1 0 -0.299649 -2.561268 -1.188173 17 16 0 -1.898817 -0.000011 0.506361 18 8 0 -1.406362 0.000855 1.821893 19 8 0 -3.116119 -0.000027 -0.200609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472705 0.000000 3 C 2.468648 1.346875 0.000000 4 C 2.874579 2.437536 1.457619 0.000000 5 C 2.526357 2.831679 2.437536 1.346875 0.000000 6 C 1.488029 2.526357 2.874578 2.468648 1.472705 7 H 2.187644 1.090426 2.129633 3.441054 3.921896 8 H 3.470185 2.134045 1.089362 2.184279 3.393729 9 H 3.962491 3.393729 2.184279 1.089362 2.134045 10 H 3.499103 3.921896 3.441055 2.129634 1.090426 11 C 2.493292 3.785059 4.219720 3.673012 2.438029 12 H 3.490243 4.661289 4.869516 4.030756 2.687971 13 H 2.805352 4.250936 4.940313 4.609902 3.455480 14 C 1.345904 2.438028 3.673012 4.219720 3.785057 15 H 2.156072 3.455479 4.609905 4.940318 4.250938 16 H 2.135618 2.687969 4.030754 4.869512 4.661284 17 S 2.977549 4.060407 4.849717 4.849623 4.060204 18 O 3.385883 4.035736 4.574306 4.574055 4.035202 19 O 3.936098 5.177191 6.090315 6.090164 5.176857 6 7 8 9 10 6 C 0.000000 7 H 3.499103 0.000000 8 H 3.962490 2.492362 0.000000 9 H 3.470185 4.305407 2.459053 0.000000 10 H 2.187645 5.011953 4.305408 2.492363 0.000000 11 C 1.345905 4.664802 5.306741 4.569673 2.631230 12 H 2.135620 5.613851 5.927911 4.748273 2.417982 13 H 2.156074 4.961135 6.024654 5.565342 3.709827 14 C 2.493291 2.631228 4.569673 5.306741 4.664799 15 H 2.805349 3.709823 5.565345 6.024661 4.961136 16 H 3.490241 2.417980 4.748271 5.927907 5.613845 17 S 2.977444 4.536749 5.797013 5.796872 4.536416 18 O 3.385598 4.513923 5.383915 5.383542 4.513064 19 O 3.935897 5.555252 7.063922 7.063695 5.554691 11 12 13 14 15 11 C 0.000000 12 H 1.081831 0.000000 13 H 1.081913 1.795270 0.000000 14 C 2.960322 4.041238 2.753032 0.000000 15 H 2.753020 3.782874 2.164838 1.081912 0.000000 16 H 4.041240 5.121488 3.782887 1.081830 1.795270 17 S 2.801666 3.462235 2.673634 2.801813 2.673624 18 O 3.579711 4.104113 3.798769 3.580163 3.798964 19 O 3.362311 3.932260 2.789255 3.362718 2.789494 16 17 18 19 16 H 0.000000 17 S 3.462487 0.000000 18 O 4.104848 1.404684 0.000000 19 O 3.932905 1.407705 2.648356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831971 0.6602491 0.6332727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7460285122 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742683917269E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675680 -0.000025323 -0.000976955 2 6 0.000269909 -0.000006353 -0.000204424 3 6 -0.000096234 -0.000006749 0.000506234 4 6 -0.000096373 0.000007012 0.000506231 5 6 0.000269647 0.000006150 -0.000204430 6 6 0.000675562 0.000024604 -0.000976914 7 1 0.000019591 0.000000031 -0.000015024 8 1 -0.000038394 0.000001855 0.000093025 9 1 -0.000038415 -0.000001803 0.000093025 10 1 0.000019550 -0.000000049 -0.000015025 11 6 0.001389865 -0.000107622 -0.002329929 12 1 0.000146784 -0.000022790 -0.000297469 13 1 0.000107935 -0.000044660 -0.000153135 14 6 0.001389971 0.000106164 -0.002330158 15 1 0.000107950 0.000044553 -0.000153199 16 1 0.000146791 0.000022617 -0.000297499 17 16 -0.002877470 -0.000001094 0.004056975 18 8 -0.001536640 0.000002128 0.001981551 19 8 -0.000535708 0.000001330 0.000717121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056975 RMS 0.000941005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90769 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719694 -0.744349 -0.715606 2 6 0 1.863892 -1.415882 -0.076126 3 6 0 2.894850 -0.728550 0.451796 4 6 0 2.894655 0.729154 0.451438 5 6 0 1.863526 1.415951 -0.076844 6 6 0 0.719526 0.743797 -0.716028 7 1 0 1.841517 -2.505999 -0.064476 8 1 0 3.750204 -1.228955 0.904183 9 1 0 3.749866 1.230009 0.903598 10 1 0 1.840858 2.506068 -0.065729 11 6 0 -0.272103 1.478889 -1.251840 12 1 0 -0.289939 2.559659 -1.210890 13 1 0 -1.101674 1.077908 -1.818767 14 6 0 -0.271812 -1.479969 -1.250919 15 1 0 -1.101532 -1.079494 -1.817985 16 1 0 -0.289401 -2.560719 -1.209353 17 16 0 -1.905247 -0.000014 0.515640 18 8 0 -1.413873 0.000865 1.831190 19 8 0 -3.118671 -0.000020 -0.197100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472780 0.000000 3 C 2.468681 1.346848 0.000000 4 C 2.874659 2.437617 1.457704 0.000000 5 C 2.526512 2.831833 2.437617 1.346848 0.000000 6 C 1.488146 2.526512 2.874658 2.468680 1.472781 7 H 2.187663 1.090409 2.129641 3.441146 3.922031 8 H 3.470238 2.134039 1.089353 2.184292 3.393744 9 H 3.962557 3.393744 2.184292 1.089353 2.134038 10 H 3.499223 3.922031 3.441146 2.129642 1.090409 11 C 2.492788 3.784769 4.219568 3.673093 2.438336 12 H 3.490149 4.661718 4.870291 4.031839 2.689152 13 H 2.802671 4.248573 4.938720 4.609350 3.455572 14 C 1.345652 2.438335 3.673094 4.219568 3.784768 15 H 2.155092 3.455571 4.609353 4.938724 4.248574 16 H 2.135710 2.689150 4.031838 4.870288 4.661714 17 S 2.993379 4.069555 4.855489 4.855396 4.069354 18 O 3.404941 4.048305 4.582562 4.582307 4.047766 19 O 3.944100 5.181239 6.092148 6.091994 5.180900 6 7 8 9 10 6 C 0.000000 7 H 3.499223 0.000000 8 H 3.962556 2.492434 0.000000 9 H 3.470238 4.305429 2.458964 0.000000 10 H 2.187664 5.012067 4.305430 2.492435 0.000000 11 C 1.345653 4.664392 5.306581 4.569911 2.631835 12 H 2.135712 5.614113 5.928735 4.749637 2.419620 13 H 2.155094 4.958256 6.023022 5.565235 3.710967 14 C 2.492788 2.631833 4.569911 5.306582 4.664390 15 H 2.802668 3.710963 5.565238 6.023029 4.958256 16 H 3.490147 2.419618 4.749636 5.928732 5.614108 17 S 2.993275 4.544749 5.800465 5.800325 4.544418 18 O 3.404653 4.524985 5.388831 5.388453 4.524115 19 O 3.943895 5.558866 7.064316 7.064086 5.558297 11 12 13 14 15 11 C 0.000000 12 H 1.081693 0.000000 13 H 1.081842 1.795555 0.000000 14 C 2.958858 4.039867 2.748427 0.000000 15 H 2.748417 3.777656 2.157402 1.081840 0.000000 16 H 4.039868 5.120379 3.777668 1.081693 1.795555 17 S 2.824589 3.484546 2.693901 2.824732 2.693890 18 O 3.604618 4.130970 3.818334 3.605076 3.818535 19 O 3.376774 3.947335 2.803571 3.377187 2.803816 16 17 18 19 16 H 0.000000 17 S 3.484792 0.000000 18 O 4.131714 1.404322 0.000000 19 O 3.947988 1.407266 2.649585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709531 0.6571777 0.6320938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4372792426 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783464299343E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661980 -0.000020080 -0.000957672 2 6 0.000270167 -0.000005396 -0.000233111 3 6 -0.000115577 -0.000007531 0.000497880 4 6 -0.000115713 0.000007781 0.000497868 5 6 0.000269905 0.000005176 -0.000233114 6 6 0.000661844 0.000019365 -0.000957603 7 1 0.000021474 -0.000000044 -0.000021259 8 1 -0.000040747 0.000002004 0.000091395 9 1 -0.000040767 -0.000001954 0.000091393 10 1 0.000021434 0.000000024 -0.000021262 11 6 0.001242348 -0.000122081 -0.002082968 12 1 0.000125075 -0.000021329 -0.000256189 13 1 0.000100239 -0.000041185 -0.000144527 14 6 0.001242541 0.000120735 -0.002083305 15 1 0.000100262 0.000041081 -0.000144595 16 1 0.000125094 0.000021176 -0.000256230 17 16 -0.002469718 -0.000001367 0.003608970 18 8 -0.001557253 0.000002182 0.001866974 19 8 -0.000502590 0.000001440 0.000737356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608970 RMS 0.000851890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.15193 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724320 -0.744395 -0.722266 2 6 0 1.865790 -1.415967 -0.077849 3 6 0 2.894005 -0.728588 0.455288 4 6 0 2.893809 0.729193 0.454930 5 6 0 1.865421 1.416034 -0.078568 6 6 0 0.724151 0.743837 -0.722687 7 1 0 1.843404 -2.506071 -0.066477 8 1 0 3.747103 -1.228909 0.911988 9 1 0 3.746763 1.229968 0.911403 10 1 0 1.842740 2.506137 -0.067730 11 6 0 -0.263826 1.478045 -1.265862 12 1 0 -0.280293 2.558919 -1.230911 13 1 0 -1.093812 1.074259 -1.830073 14 6 0 -0.263533 -1.479134 -1.264944 15 1 0 -1.093668 -1.075854 -1.829297 16 1 0 -0.279752 -2.559991 -1.229378 17 16 0 -1.911302 -0.000018 0.524694 18 8 0 -1.422153 0.000877 1.840783 19 8 0 -3.121282 -0.000012 -0.193192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472832 0.000000 3 C 2.468687 1.346830 0.000000 4 C 2.874706 2.437701 1.457781 0.000000 5 C 2.526640 2.832001 2.437702 1.346830 0.000000 6 C 1.488232 2.526640 2.874705 2.468687 1.472833 7 H 2.187672 1.090393 2.129659 3.441242 3.922185 8 H 3.470268 2.134036 1.089345 2.184302 3.393767 9 H 3.962593 3.393767 2.184303 1.089345 2.134036 10 H 3.499320 3.922185 3.441243 2.129660 1.090393 11 C 2.492222 3.784434 4.219417 3.673223 2.438690 12 H 3.489964 4.662075 4.871051 4.032975 2.690385 13 H 2.800062 4.246264 4.937188 4.608843 3.455669 14 C 1.345435 2.438689 3.673223 4.219418 3.784433 15 H 2.154173 3.455667 4.608846 4.937192 4.246265 16 H 2.135817 2.690383 4.032973 4.871049 4.662071 17 S 3.009237 4.078528 4.860720 4.860628 4.078329 18 O 3.425200 4.061916 4.591398 4.591140 4.061370 19 O 3.952554 5.185472 6.093852 6.093696 5.185126 6 7 8 9 10 6 C 0.000000 7 H 3.499320 0.000000 8 H 3.962592 2.492511 0.000000 9 H 3.470267 4.305463 2.458877 0.000000 10 H 2.187673 5.012208 4.305464 2.492511 0.000000 11 C 1.345436 4.663917 5.306429 4.570213 2.632511 12 H 2.135819 5.614278 5.929552 4.751084 2.421373 13 H 2.154176 4.955428 6.021457 5.565169 3.712071 14 C 2.492221 2.632509 4.570214 5.306430 4.663915 15 H 2.800058 3.712067 5.565172 6.021463 4.955429 16 H 3.489963 2.421371 4.751083 5.929550 5.614273 17 S 3.009135 4.552757 5.803250 5.803112 4.552430 18 O 3.424908 4.537212 5.394093 5.393710 4.536329 19 O 3.952345 5.562777 7.064441 7.064207 5.562198 11 12 13 14 15 11 C 0.000000 12 H 1.081564 0.000000 13 H 1.081783 1.795835 0.000000 14 C 2.957180 4.038231 2.743821 0.000000 15 H 2.743811 3.772429 2.150114 1.081782 0.000000 16 H 4.038232 5.118910 3.772440 1.081563 1.795835 17 S 2.846918 3.505781 2.714275 2.847057 2.714263 18 O 3.629737 4.157250 3.838638 3.630203 3.838846 19 O 3.391214 3.961844 2.818523 3.391634 2.818776 16 17 18 19 16 H 0.000000 17 S 3.506021 0.000000 18 O 4.158006 1.404050 0.000000 19 O 3.962507 1.406916 2.650301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7588136 0.6541049 0.6309140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1282614753 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820671621602E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640061 -0.000016053 -0.000928054 2 6 0.000268247 -0.000003225 -0.000254049 3 6 -0.000130834 -0.000008450 0.000483080 4 6 -0.000130968 0.000008684 0.000483062 5 6 0.000267987 0.000002994 -0.000254052 6 6 0.000639911 0.000015351 -0.000927958 7 1 0.000023007 0.000000036 -0.000026204 8 1 -0.000042435 0.000002135 0.000088545 9 1 -0.000042455 -0.000002086 0.000088542 10 1 0.000022968 -0.000000058 -0.000026206 11 6 0.001115291 -0.000120188 -0.001862909 12 1 0.000108012 -0.000018866 -0.000221090 13 1 0.000092612 -0.000036347 -0.000135188 14 6 0.001115565 0.000118945 -0.001863332 15 1 0.000092641 0.000036248 -0.000135258 16 1 0.000108043 0.000018731 -0.000221140 17 16 -0.002122739 -0.000001614 0.003219142 18 8 -0.001555747 0.000002231 0.001754111 19 8 -0.000469167 0.000001533 0.000738958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219142 RMS 0.000773551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.39617 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729170 -0.744429 -0.729293 2 6 0 1.867818 -1.416052 -0.079875 3 6 0 2.892998 -0.728621 0.458976 4 6 0 2.892802 0.729228 0.458618 5 6 0 1.867448 1.416117 -0.080594 6 6 0 0.728999 0.743867 -0.729714 7 1 0 1.845569 -2.506150 -0.069060 8 1 0 3.743668 -1.228866 0.920251 9 1 0 3.743327 1.229930 0.919665 10 1 0 1.844902 2.506215 -0.070313 11 6 0 -0.255680 1.477178 -1.279583 12 1 0 -0.271111 2.558103 -1.249841 13 1 0 -1.085845 1.070806 -1.841578 14 6 0 -0.255386 -1.478276 -1.278669 15 1 0 -1.085697 -1.072410 -1.840809 16 1 0 -0.270567 -2.559187 -1.248312 17 16 0 -1.917005 -0.000023 0.533535 18 8 0 -1.431134 0.000890 1.850634 19 8 0 -3.123931 -0.000003 -0.188953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472868 0.000000 3 C 2.468682 1.346818 0.000000 4 C 2.874735 2.437784 1.457848 0.000000 5 C 2.526747 2.832170 2.437784 1.346818 0.000000 6 C 1.488296 2.526746 2.874734 2.468681 1.472869 7 H 2.187674 1.090378 2.129681 3.441338 3.922345 8 H 3.470285 2.134035 1.089339 2.184310 3.393793 9 H 3.962613 3.393793 2.184310 1.089339 2.134035 10 H 3.499400 3.922345 3.441339 2.129682 1.090379 11 C 2.491643 3.784088 4.219279 3.673379 2.439052 12 H 3.489735 4.662375 4.871775 4.034100 2.691599 13 H 2.797594 4.244076 4.935755 4.608384 3.455755 14 C 1.345248 2.439051 3.673379 4.219280 3.784088 15 H 2.153318 3.455753 4.608386 4.935758 4.244077 16 H 2.135930 2.691597 4.034099 4.871774 4.662373 17 S 3.025081 4.087334 4.865444 4.865353 4.087137 18 O 3.446511 4.076479 4.600763 4.600501 4.075923 19 O 3.961378 5.189860 6.095419 6.095260 5.189508 6 7 8 9 10 6 C 0.000000 7 H 3.499400 0.000000 8 H 3.962612 2.492583 0.000000 9 H 3.470285 4.305503 2.458796 0.000000 10 H 2.187675 5.012365 4.305503 2.492584 0.000000 11 C 1.345249 4.663423 5.306292 4.570545 2.633192 12 H 2.135932 5.614377 5.930336 4.752527 2.423116 13 H 2.153321 4.952739 6.019999 5.565131 3.713092 14 C 2.491643 2.633190 4.570546 5.306294 4.663421 15 H 2.797591 3.713089 5.565133 6.020004 4.952739 16 H 3.489733 2.423114 4.752527 5.930335 5.614373 17 S 3.024981 4.560785 5.805414 5.805277 4.560462 18 O 3.446213 4.550523 5.399675 5.399286 4.549627 19 O 3.961166 5.566963 7.064302 7.064063 5.566373 11 12 13 14 15 11 C 0.000000 12 H 1.081444 0.000000 13 H 1.081734 1.796105 0.000000 14 C 2.955454 4.036512 2.739407 0.000000 15 H 2.739397 3.767414 2.143216 1.081733 0.000000 16 H 4.036513 5.117290 3.767425 1.081444 1.796106 17 S 2.868714 3.526104 2.734715 2.868849 2.734702 18 O 3.655048 4.183053 3.859582 3.655524 3.859799 19 O 3.405642 3.975923 2.834007 3.406071 2.834269 16 17 18 19 16 H 0.000000 17 S 3.526338 0.000000 18 O 4.183823 1.403859 0.000000 19 O 3.976600 1.406648 2.650561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467768 0.6510392 0.6297296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8191173772 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854706888077E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612580 -0.000012964 -0.000890355 2 6 0.000263915 -0.000000451 -0.000266708 3 6 -0.000141528 -0.000009397 0.000462301 4 6 -0.000141656 0.000009613 0.000462276 5 6 0.000263654 0.000000214 -0.000266703 6 6 0.000612419 0.000012278 -0.000890235 7 1 0.000024049 0.000000237 -0.000029678 8 1 -0.000043385 0.000002242 0.000084619 9 1 -0.000043403 -0.000002196 0.000084613 10 1 0.000024011 -0.000000259 -0.000029681 11 6 0.001006110 -0.000109320 -0.001669055 12 1 0.000094548 -0.000016044 -0.000191530 13 1 0.000085384 -0.000031060 -0.000125841 14 6 0.001006459 0.000108170 -0.001669550 15 1 0.000085417 0.000030965 -0.000125913 16 1 0.000094589 0.000015924 -0.000191590 17 16 -0.001832698 -0.000001834 0.002884386 18 8 -0.001535418 0.000002273 0.001644085 19 8 -0.000435045 0.000001610 0.000724560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884386 RMS 0.000704886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712528 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.64042 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734195 -0.744456 -0.736620 2 6 0 1.869960 -1.416133 -0.082170 3 6 0 2.891848 -0.728650 0.462810 4 6 0 2.891650 0.729258 0.462451 5 6 0 1.869588 1.416197 -0.082888 6 6 0 0.734023 0.743888 -0.737040 7 1 0 1.847990 -2.506232 -0.072159 8 1 0 3.739942 -1.228827 0.928866 9 1 0 3.739599 1.229895 0.928279 10 1 0 1.847319 2.506294 -0.073412 11 6 0 -0.247644 1.476342 -1.293007 12 1 0 -0.262279 2.557282 -1.267773 13 1 0 -1.077805 1.067621 -1.853218 14 6 0 -0.247346 -1.477450 -1.292097 15 1 0 -1.077653 -1.069234 -1.852456 16 1 0 -0.261730 -2.558378 -1.266250 17 16 0 -1.922398 -0.000029 0.542189 18 8 0 -1.440742 0.000904 1.860705 19 8 0 -3.126592 0.000007 -0.184461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472894 0.000000 3 C 2.468673 1.346808 0.000000 4 C 2.874755 2.437861 1.457908 0.000000 5 C 2.526836 2.832330 2.437861 1.346808 0.000000 6 C 1.488344 2.526836 2.874754 2.468673 1.472895 7 H 2.187670 1.090366 2.129702 3.441428 3.922502 8 H 3.470299 2.134036 1.089334 2.184317 3.393821 9 H 3.962626 3.393821 2.184317 1.089334 2.134036 10 H 3.499466 3.922502 3.441429 2.129702 1.090366 11 C 2.491087 3.783753 4.219157 3.673545 2.439400 12 H 3.489492 4.662631 4.872451 4.035172 2.692746 13 H 2.795310 4.242047 4.934442 4.607970 3.455820 14 C 1.345086 2.439399 3.673546 4.219158 3.783752 15 H 2.152525 3.455818 4.607971 4.934444 4.242047 16 H 2.136045 2.692744 4.035171 4.872450 4.662628 17 S 3.040890 4.095993 4.869718 4.869628 4.095799 18 O 3.468719 4.091883 4.610607 4.610340 4.091319 19 O 3.970489 5.194368 6.096845 6.096683 5.194008 6 7 8 9 10 6 C 0.000000 7 H 3.499466 0.000000 8 H 3.962625 2.492649 0.000000 9 H 3.470299 4.305543 2.458722 0.000000 10 H 2.187671 5.012526 4.305544 2.492649 0.000000 11 C 1.345087 4.662943 5.306175 4.570880 2.633834 12 H 2.136046 5.614436 5.931072 4.753906 2.424768 13 H 2.152528 4.950239 6.018667 5.565108 3.714005 14 C 2.491087 2.633832 4.570881 5.306177 4.662942 15 H 2.795306 3.714002 5.565110 6.018671 4.950238 16 H 3.489491 2.424766 4.753906 5.931071 5.614432 17 S 3.040791 4.568840 5.807027 5.806891 4.568522 18 O 3.468416 4.564806 5.405558 5.405161 4.563895 19 O 3.970271 5.571383 7.063910 7.063667 5.570781 11 12 13 14 15 11 C 0.000000 12 H 1.081334 0.000000 13 H 1.081691 1.796362 0.000000 14 C 2.953791 4.034832 2.735307 0.000000 15 H 2.735298 3.762752 2.136855 1.081690 0.000000 16 H 4.034833 5.115660 3.762762 1.081333 1.796363 17 S 2.890055 3.545673 2.755211 2.890186 2.755198 18 O 3.680530 4.208470 3.881086 3.681017 3.881314 19 O 3.420056 3.989675 2.849926 3.420496 2.850199 16 17 18 19 16 H 0.000000 17 S 3.545902 0.000000 18 O 4.209257 1.403737 0.000000 19 O 3.990368 1.406451 2.650433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348459 0.6479858 0.6285376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5100645149 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885921641014E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581699 -0.000010619 -0.000846803 2 6 0.000257169 0.000002422 -0.000271419 3 6 -0.000147574 -0.000010283 0.000436458 4 6 -0.000147700 0.000010481 0.000436428 5 6 0.000256909 -0.000002661 -0.000271407 6 6 0.000581527 0.000009955 -0.000846663 7 1 0.000024540 0.000000507 -0.000031684 8 1 -0.000043575 0.000002325 0.000079816 9 1 -0.000043591 -0.000002281 0.000079810 10 1 0.000024502 -0.000000531 -0.000031685 11 6 0.000912313 -0.000094752 -0.001499761 12 1 0.000083808 -0.000013288 -0.000166815 13 1 0.000078763 -0.000025948 -0.000116942 14 6 0.000912729 0.000093683 -0.001500319 15 1 0.000078801 0.000025857 -0.000117015 16 1 0.000083858 0.000013180 -0.000166882 17 16 -0.001594215 -0.000002031 0.002599860 18 8 -0.001499804 0.000002310 0.001537956 19 8 -0.000400159 0.000001674 0.000697066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599860 RMS 0.000644693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002803846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.88469 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739357 -0.744477 -0.744179 2 6 0 1.872197 -1.416207 -0.084688 3 6 0 2.890579 -0.728675 0.466733 4 6 0 2.890380 0.729285 0.466374 5 6 0 1.871822 1.416268 -0.085406 6 6 0 0.739183 0.743903 -0.744597 7 1 0 1.850629 -2.506311 -0.075683 8 1 0 3.735978 -1.228791 0.937716 9 1 0 3.735632 1.229865 0.937129 10 1 0 1.849954 2.506371 -0.076937 11 6 0 -0.239692 1.475569 -1.306151 12 1 0 -0.253703 2.556500 -1.284818 13 1 0 -1.069705 1.064735 -1.864960 14 6 0 -0.239391 -1.476686 -1.305246 15 1 0 -1.069549 -1.066357 -1.864208 16 1 0 -0.253148 -2.557608 -1.283302 17 16 0 -1.927530 -0.000037 0.550692 18 8 0 -1.450898 0.000920 1.870964 19 8 0 -3.129239 0.000019 -0.179798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472914 0.000000 3 C 2.468667 1.346800 0.000000 4 C 2.874773 2.437931 1.457960 0.000000 5 C 2.526911 2.832476 2.437930 1.346800 0.000000 6 C 1.488380 2.526910 2.874772 2.468667 1.472915 7 H 2.187664 1.090354 2.129719 3.441510 3.922649 8 H 3.470313 2.134037 1.089330 2.184322 3.393847 9 H 3.962637 3.393847 2.184322 1.089330 2.134037 10 H 3.499522 3.922649 3.441511 2.129720 1.090355 11 C 2.490573 3.783440 4.219053 3.673709 2.439718 12 H 3.489256 4.662850 4.873071 4.036168 2.693803 13 H 2.793225 4.240193 4.933251 4.607594 3.455860 14 C 1.344944 2.439718 3.673710 4.219054 3.783440 15 H 2.151793 3.455858 4.607595 4.933253 4.240192 16 H 2.136157 2.693801 4.036167 4.873070 4.662848 17 S 3.056659 4.104531 4.873617 4.873529 4.104341 18 O 3.491676 4.108014 4.620887 4.620615 4.107439 19 O 3.979803 5.198952 6.098131 6.097965 5.198584 6 7 8 9 10 6 C 0.000000 7 H 3.499521 0.000000 8 H 3.962635 2.492704 0.000000 9 H 3.470313 4.305582 2.458657 0.000000 10 H 2.187665 5.012682 4.305583 2.492705 0.000000 11 C 1.344944 4.662495 5.306077 4.571201 2.634415 12 H 2.136158 5.614471 5.931749 4.755187 2.426286 13 H 2.151795 4.947953 6.017462 5.565091 3.714802 14 C 2.490572 2.634413 4.571202 5.306079 4.662494 15 H 2.793220 3.714799 5.565092 6.017465 4.947951 16 H 3.489255 2.426284 4.755187 5.931748 5.614467 17 S 3.056563 4.576925 5.808179 5.808046 4.576613 18 O 3.491365 4.579926 5.411730 5.411325 4.578997 19 O 3.979578 5.575985 7.063286 7.063037 5.575369 11 12 13 14 15 11 C 0.000000 12 H 1.081233 0.000000 13 H 1.081653 1.796605 0.000000 14 C 2.952255 4.033264 2.731579 0.000000 15 H 2.731570 3.758509 2.131092 1.081652 0.000000 16 H 4.033264 5.114109 3.758519 1.081232 1.796606 17 S 2.911026 3.564642 2.775784 2.911154 2.775772 18 O 3.706166 4.233582 3.903093 3.706667 3.903333 19 O 3.434442 4.003170 2.866194 3.434896 2.866481 16 17 18 19 16 H 0.000000 17 S 3.564865 0.000000 18 O 4.234391 1.403673 0.000000 19 O 4.003882 1.406314 2.649991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230262 0.6449471 0.6273353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2013325439 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914620507859E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549096 -0.000008868 -0.000799467 2 6 0.000248206 0.000005050 -0.000269209 3 6 -0.000149223 -0.000011014 0.000406773 4 6 -0.000149343 0.000011192 0.000406742 5 6 0.000247943 -0.000005287 -0.000269185 6 6 0.000548912 0.000008226 -0.000799302 7 1 0.000024487 0.000000796 -0.000032364 8 1 -0.000043041 0.000002378 0.000074383 9 1 -0.000043056 -0.000002338 0.000074376 10 1 0.000024450 -0.000000820 -0.000032365 11 6 0.000831642 -0.000079751 -0.001352763 12 1 0.000075121 -0.000010826 -0.000146249 13 1 0.000072846 -0.000021363 -0.000108736 14 6 0.000832116 0.000078756 -0.001353374 15 1 0.000072890 0.000021276 -0.000108812 16 1 0.000075178 0.000010730 -0.000146323 17 16 -0.001400964 -0.000002210 0.002359706 18 8 -0.001452495 0.000002344 0.001436691 19 8 -0.000364767 0.000001729 0.000659476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359706 RMS 0.000591805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002995584 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.12895 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744620 -0.744494 -0.751905 2 6 0 1.874507 -1.416273 -0.087381 3 6 0 2.889221 -0.728696 0.470690 4 6 0 2.889021 0.729309 0.470331 5 6 0 1.874129 1.416331 -0.088099 6 6 0 0.744444 0.743914 -0.752322 7 1 0 1.853441 -2.506386 -0.079529 8 1 0 3.731833 -1.228760 0.946688 9 1 0 3.731485 1.229839 0.946100 10 1 0 1.852761 2.506443 -0.080783 11 6 0 -0.231803 1.474873 -1.319046 12 1 0 -0.245311 2.555780 -1.301095 13 1 0 -1.061543 1.062148 -1.876798 14 6 0 -0.231496 -1.476001 -1.318148 15 1 0 -1.061382 -1.063779 -1.876055 16 1 0 -0.244749 -2.556899 -1.299589 17 16 0 -1.932459 -0.000045 0.559085 18 8 0 -1.461524 0.000938 1.881380 19 8 0 -3.131841 0.000032 -0.175046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472931 0.000000 3 C 2.468664 1.346792 0.000000 4 C 2.874789 2.437991 1.458005 0.000000 5 C 2.526974 2.832604 2.437991 1.346792 0.000000 6 C 1.488408 2.526973 2.874788 2.468664 1.472931 7 H 2.187655 1.090345 2.129733 3.441583 3.922781 8 H 3.470328 2.134038 1.089326 2.184326 3.393870 9 H 3.962647 3.393870 2.184327 1.089327 2.134038 10 H 3.499568 3.922781 3.441583 2.129734 1.090345 11 C 2.490109 3.783156 4.218965 3.673864 2.440002 12 H 3.489037 4.663039 4.873633 4.037076 2.694760 13 H 2.791337 4.238511 4.932176 4.607250 3.455874 14 C 1.344818 2.440001 3.673865 4.218966 3.783155 15 H 2.151115 3.455872 4.607250 4.932177 4.238509 16 H 2.136263 2.694758 4.037076 4.873632 4.663037 17 S 3.072402 4.112981 4.877228 4.877141 4.112796 18 O 3.515243 4.124756 4.631565 4.631288 4.124169 19 O 3.989240 5.203569 6.099280 6.099110 5.203192 6 7 8 9 10 6 C 0.000000 7 H 3.499567 0.000000 8 H 3.962646 2.492751 0.000000 9 H 3.470328 4.305617 2.458599 0.000000 10 H 2.187656 5.012829 4.305618 2.492751 0.000000 11 C 1.344818 4.662088 5.305996 4.571497 2.634927 12 H 2.136265 5.614491 5.932364 4.756355 2.427654 13 H 2.151118 4.945881 6.016376 5.565069 3.715485 14 C 2.490108 2.634925 4.571497 5.305997 4.662087 15 H 2.791332 3.715482 5.565070 6.016379 4.945879 16 H 3.489036 2.427652 4.756355 5.932364 5.614488 17 S 3.072308 4.585042 5.808974 5.808843 4.584736 18 O 3.514924 4.595740 5.418188 5.417775 4.594793 19 O 3.989009 5.580707 7.062453 7.062198 5.580076 11 12 13 14 15 11 C 0.000000 12 H 1.081140 0.000000 13 H 1.081618 1.796832 0.000000 14 C 2.950874 4.031840 2.728235 0.000000 15 H 2.728226 3.754699 2.125928 1.081617 0.000000 16 H 4.031841 5.112680 3.754707 1.081139 1.796833 17 S 2.931722 3.583153 2.796476 2.931846 2.796464 18 O 3.731946 4.258466 3.925564 3.732465 3.925819 19 O 3.448785 4.016453 2.882740 3.449254 2.883042 16 17 18 19 16 H 0.000000 17 S 3.583370 0.000000 18 O 4.259300 1.403654 0.000000 19 O 4.017188 1.406224 2.649311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113233 0.6419229 0.6261200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8931140284 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941067306735E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516015 -0.000007593 -0.000750202 2 6 0.000237393 0.000007242 -0.000261497 3 6 -0.000146984 -0.000011517 0.000374604 4 6 -0.000147101 0.000011677 0.000374575 5 6 0.000237130 -0.000007474 -0.000261463 6 6 0.000515822 0.000006973 -0.000750019 7 1 0.000023953 0.000001061 -0.000031956 8 1 -0.000041867 0.000002400 0.000068572 9 1 -0.000041880 -0.000002363 0.000068565 10 1 0.000023915 -0.000001085 -0.000031956 11 6 0.000762119 -0.000066039 -0.001225484 12 1 0.000067992 -0.000008750 -0.000129165 13 1 0.000067650 -0.000017444 -0.000101317 14 6 0.000762645 0.000065109 -0.001226143 15 1 0.000067698 0.000017360 -0.000101395 16 1 0.000068057 0.000008664 -0.000129246 17 16 -0.001246210 -0.000002373 0.002157639 18 8 -0.001397003 0.000002377 0.001341105 19 8 -0.000329347 0.000001775 0.000614784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157639 RMS 0.000545185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003246629 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.37323 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749957 -0.744508 -0.759742 2 6 0 1.876871 -1.416330 -0.090199 3 6 0 2.887804 -0.728716 0.474627 4 6 0 2.887603 0.729330 0.474268 5 6 0 1.876490 1.416386 -0.090917 6 6 0 0.749779 0.743921 -0.760156 7 1 0 1.856378 -2.506454 -0.083593 8 1 0 3.727567 -1.228732 0.955674 9 1 0 3.727218 1.229816 0.955084 10 1 0 1.855694 2.506508 -0.084846 11 6 0 -0.223952 1.474257 -1.331726 12 1 0 -0.237044 2.555129 -1.316722 13 1 0 -1.053305 1.059842 -1.888738 14 6 0 -0.223640 -1.475395 -1.330835 15 1 0 -1.053137 -1.061483 -1.888005 16 1 0 -0.236473 -2.556260 -1.315227 17 16 0 -1.937243 -0.000055 0.567414 18 8 0 -1.472552 0.000958 1.891931 19 8 0 -3.134373 0.000047 -0.170280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472945 0.000000 3 C 2.468665 1.346785 0.000000 4 C 2.874805 2.438044 1.458045 0.000000 5 C 2.527027 2.832716 2.438043 1.346785 0.000000 6 C 1.488429 2.527026 2.874805 2.468665 1.472945 7 H 2.187647 1.090337 2.129743 3.441646 3.922898 8 H 3.470344 2.134038 1.089323 2.184330 3.393890 9 H 3.962659 3.393890 2.184330 1.089323 2.134038 10 H 3.499606 3.922898 3.441647 2.129743 1.090337 11 C 2.489696 3.782901 4.218890 3.674004 2.440249 12 H 3.488840 4.663205 4.874140 4.037896 2.695619 13 H 2.789635 4.236992 4.931204 4.606928 3.455862 14 C 1.344706 2.440249 3.674005 4.218891 3.782901 15 H 2.150488 3.455860 4.606928 4.931204 4.236989 16 H 2.136364 2.695618 4.037896 4.874140 4.663203 17 S 3.088138 4.121378 4.880639 4.880555 4.121197 18 O 3.539298 4.142001 4.642615 4.642331 4.141401 19 O 3.998731 5.208176 6.100297 6.100122 5.207789 6 7 8 9 10 6 C 0.000000 7 H 3.499605 0.000000 8 H 3.962658 2.492789 0.000000 9 H 3.470344 4.305648 2.458548 0.000000 10 H 2.187648 5.012962 4.305648 2.492789 0.000000 11 C 1.344707 4.661724 5.305927 4.571761 2.635371 12 H 2.136366 5.614503 5.932919 4.757408 2.428875 13 H 2.150491 4.944013 6.015396 5.565035 3.716065 14 C 2.489695 2.635369 4.571762 5.305928 4.661723 15 H 2.789630 3.716062 5.565035 6.015397 4.944010 16 H 3.488838 2.428874 4.757408 5.932919 5.614500 17 S 3.088047 4.593191 5.809515 5.809388 4.592893 18 O 3.538971 4.612112 5.424938 5.424516 4.611144 19 O 3.998492 5.585486 7.061437 7.061176 5.584838 11 12 13 14 15 11 C 0.000000 12 H 1.081055 0.000000 13 H 1.081586 1.797044 0.000000 14 C 2.949652 4.030571 2.725257 0.000000 15 H 2.725248 3.751301 2.121326 1.081585 0.000000 16 H 4.030571 5.111389 3.751309 1.081054 1.797045 17 S 2.952236 3.601335 2.817341 2.952357 2.817332 18 O 3.757868 4.283191 3.948475 3.758406 3.948747 19 O 3.463063 4.029553 2.899502 3.463550 2.899822 16 17 18 19 16 H 0.000000 17 S 3.601547 0.000000 18 O 4.284053 1.403667 0.000000 19 O 4.030314 1.406170 2.648464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997416 0.6389112 0.6248889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5855425728 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965492778801E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483380 -0.000006697 -0.000700634 2 6 0.000225240 0.000008925 -0.000249867 3 6 -0.000141558 -0.000011762 0.000341308 4 6 -0.000141672 0.000011903 0.000341279 5 6 0.000224972 -0.000009152 -0.000249819 6 6 0.000483172 0.000006101 -0.000700428 7 1 0.000023030 0.000001273 -0.000030731 8 1 -0.000040167 0.000002390 0.000062624 9 1 -0.000040177 -0.000002357 0.000062614 10 1 0.000022996 -0.000001295 -0.000030729 11 6 0.000702048 -0.000054297 -0.001115305 12 1 0.000062070 -0.000007061 -0.000114958 13 1 0.000063132 -0.000014189 -0.000094681 14 6 0.000702615 0.000053426 -0.001116003 15 1 0.000063184 0.000014110 -0.000094760 16 1 0.000062136 0.000006983 -0.000115039 17 16 -0.001123285 -0.000002530 0.001987468 18 8 -0.001336621 0.000002413 0.001251809 19 8 -0.000294496 0.000001816 0.000565852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987468 RMS 0.000503967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003515482 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.61751 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755346 -0.744519 -0.767639 2 6 0 1.879270 -1.416378 -0.093099 3 6 0 2.886359 -0.728732 0.478498 4 6 0 2.886156 0.729348 0.478138 5 6 0 1.878886 1.416432 -0.093816 6 6 0 0.755165 0.743926 -0.768051 7 1 0 1.859395 -2.506514 -0.087777 8 1 0 3.723239 -1.228707 0.964577 9 1 0 3.722888 1.229796 0.963986 10 1 0 1.858706 2.506564 -0.089030 11 6 0 -0.216120 1.473717 -1.344226 12 1 0 -0.228854 2.554547 -1.331808 13 1 0 -1.044973 1.057790 -1.900795 14 6 0 -0.215801 -1.474864 -1.343344 15 1 0 -1.044798 -1.059442 -1.900074 16 1 0 -0.228274 -2.555690 -1.330324 17 16 0 -1.941936 -0.000067 0.575720 18 8 0 -1.483920 0.000979 1.902597 19 8 0 -3.136809 0.000063 -0.165569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472958 0.000000 3 C 2.468669 1.346777 0.000000 4 C 2.874822 2.438088 1.458080 0.000000 5 C 2.527071 2.832810 2.438088 1.346777 0.000000 6 C 1.488445 2.527071 2.874821 2.468669 1.472958 7 H 2.187638 1.090329 2.129749 3.441700 3.922998 8 H 3.470360 2.134039 1.089319 2.184333 3.393905 9 H 3.962670 3.393905 2.184333 1.089319 2.134038 10 H 3.499637 3.922999 3.441701 2.129749 1.090330 11 C 2.489331 3.782675 4.218824 3.674127 2.440462 12 H 3.488664 4.663350 4.874596 4.038632 2.696387 13 H 2.788101 4.235619 4.930321 4.606623 3.455828 14 C 1.344606 2.440462 3.674128 4.218825 3.782674 15 H 2.149907 3.455826 4.606622 4.930320 4.235616 16 H 2.136459 2.696386 4.038632 4.874595 4.663349 17 S 3.103893 4.129755 4.883937 4.883855 4.129580 18 O 3.563740 4.159658 4.654017 4.653726 4.159043 19 O 4.008212 5.212735 6.101190 6.101010 5.212336 6 7 8 9 10 6 C 0.000000 7 H 3.499636 0.000000 8 H 3.962669 2.492820 0.000000 9 H 3.470361 4.305673 2.458503 0.000000 10 H 2.187639 5.013078 4.305674 2.492821 0.000000 11 C 1.344606 4.661401 5.305866 4.571993 2.635752 12 H 2.136461 5.614511 5.933417 4.758351 2.429960 13 H 2.149911 4.942332 6.014505 5.564985 3.716556 14 C 2.489331 2.635751 4.571994 5.305867 4.661400 15 H 2.788096 3.716553 5.564984 6.014505 4.942329 16 H 3.488662 2.429959 4.758351 5.933417 5.614509 17 S 3.103804 4.601372 5.809903 5.809780 4.601083 18 O 3.563402 4.628916 5.431990 5.431558 4.627924 19 O 4.007964 5.590262 7.060266 7.059998 5.589595 11 12 13 14 15 11 C 0.000000 12 H 1.080976 0.000000 13 H 1.081555 1.797242 0.000000 14 C 2.948582 4.029449 2.722612 0.000000 15 H 2.722603 3.748281 2.117233 1.081555 0.000000 16 H 4.029449 5.110237 3.748289 1.080976 1.797243 17 S 2.972654 3.619304 2.838438 2.972773 2.838431 18 O 3.783931 4.307816 3.971816 3.784491 3.972106 19 O 3.477257 4.042488 2.916432 3.477765 2.916773 16 17 18 19 16 H 0.000000 17 S 3.619510 0.000000 18 O 4.308710 1.403703 0.000000 19 O 4.043278 1.406141 2.647519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882852 0.6359093 0.6236393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2786976483 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000313 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988102083772E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451891 -0.000006073 -0.000652122 2 6 0.000212243 0.000010110 -0.000235767 3 6 -0.000133686 -0.000011732 0.000308068 4 6 -0.000133793 0.000011852 0.000308042 5 6 0.000211980 -0.000010328 -0.000235710 6 6 0.000451686 0.000005501 -0.000651912 7 1 0.000021840 0.000001416 -0.000028963 8 1 -0.000038077 0.000002351 0.000056750 9 1 -0.000038089 -0.000002320 0.000056745 10 1 0.000021802 -0.000001437 -0.000028958 11 6 0.000649954 -0.000044609 -0.001019740 12 1 0.000057090 -0.000005712 -0.000103090 13 1 0.000059226 -0.000011532 -0.000088771 14 6 0.000650559 0.000043791 -0.001020477 15 1 0.000059284 0.000011454 -0.000088854 16 1 0.000057166 0.000005641 -0.000103182 17 16 -0.001025901 -0.000002677 0.001843435 18 8 -0.001274292 0.000002448 0.001169244 19 8 -0.000260882 0.000001855 0.000515261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843435 RMS 0.000467444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003769625 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.86179 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760767 -0.744529 -0.775556 2 6 0 1.881688 -1.416419 -0.096042 3 6 0 2.884914 -0.728747 0.482261 4 6 0 2.884709 0.729364 0.481901 5 6 0 1.881301 1.416470 -0.096758 6 6 0 0.760583 0.743929 -0.775965 7 1 0 1.862450 -2.506565 -0.092000 8 1 0 3.718901 -1.228685 0.973316 9 1 0 3.718548 1.229778 0.972724 10 1 0 1.861756 2.506612 -0.093252 11 6 0 -0.208287 1.473246 -1.356576 12 1 0 -0.220707 2.554031 -1.346443 13 1 0 -1.036530 1.055965 -1.912986 14 6 0 -0.207961 -1.474403 -1.355703 15 1 0 -1.036346 -1.057627 -1.912277 16 1 0 -0.220115 -2.555184 -1.344974 17 16 0 -1.946588 -0.000080 0.584039 18 8 0 -1.495579 0.001002 1.913366 19 8 0 -3.139129 0.000080 -0.160970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472970 0.000000 3 C 2.468674 1.346770 0.000000 4 C 2.874837 2.438125 1.458111 0.000000 5 C 2.527109 2.832889 2.438125 1.346769 0.000000 6 C 1.488458 2.527108 2.874837 2.468674 1.472971 7 H 2.187630 1.090323 2.129752 3.441746 3.923083 8 H 3.470377 2.134038 1.089315 2.184335 3.393917 9 H 3.962681 3.393917 2.184335 1.089315 2.134038 10 H 3.499662 3.923083 3.441746 2.129753 1.090324 11 C 2.489011 3.782474 4.218766 3.674233 2.440644 12 H 3.488509 4.663480 4.875004 4.039290 2.697072 13 H 2.786718 4.234379 4.929515 4.606329 3.455775 14 C 1.344515 2.440644 3.674233 4.218766 3.782473 15 H 2.149367 3.455773 4.606327 4.929513 4.234375 16 H 2.136548 2.697071 4.039290 4.875004 4.663478 17 S 3.119691 4.138142 4.887199 4.887121 4.137974 18 O 3.588483 4.177647 4.665760 4.665462 4.177017 19 O 4.017629 5.217211 6.101969 6.101784 5.216800 6 7 8 9 10 6 C 0.000000 7 H 3.499661 0.000000 8 H 3.962680 2.492847 0.000000 9 H 3.470377 4.305693 2.458463 0.000000 10 H 2.187632 5.013178 4.305694 2.492847 0.000000 11 C 1.344516 4.661116 5.305811 4.572193 2.636079 12 H 2.136550 5.614517 5.933863 4.759192 2.430923 13 H 2.149371 4.940819 6.013691 5.564916 3.716970 14 C 2.489010 2.636078 4.572193 5.305812 4.661115 15 H 2.786712 3.716968 5.564915 6.013690 4.940815 16 H 3.488508 2.430923 4.759193 5.933863 5.614515 17 S 3.119605 4.609584 5.810229 5.810110 4.609307 18 O 3.588134 4.646047 5.439359 5.438917 4.645029 19 O 4.017373 5.594982 7.058969 7.058693 5.594295 11 12 13 14 15 11 C 0.000000 12 H 1.080904 0.000000 13 H 1.081527 1.797425 0.000000 14 C 2.947649 4.028465 2.720267 0.000000 15 H 2.720258 3.745598 2.113593 1.081526 0.000000 16 H 4.028464 5.109215 3.745607 1.080903 1.797427 17 S 2.993053 3.637156 2.859820 2.993168 2.859815 18 O 3.810137 4.332391 3.995578 3.810721 3.995890 19 O 3.491350 4.055267 2.933492 3.491881 2.933857 16 17 18 19 16 H 0.000000 17 S 3.637356 0.000000 18 O 4.333321 1.403752 0.000000 19 O 4.056092 1.406127 2.646531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769582 0.6329140 0.6223684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9726229467 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100908078876E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422054 -0.000005683 -0.000605758 2 6 0.000198989 0.000010853 -0.000220508 3 6 -0.000124153 -0.000011466 0.000275901 4 6 -0.000124260 0.000011572 0.000275887 5 6 0.000198731 -0.000011060 -0.000220435 6 6 0.000421837 0.000005133 -0.000605533 7 1 0.000020476 0.000001492 -0.000026889 8 1 -0.000035733 0.000002287 0.000051120 9 1 -0.000035745 -0.000002258 0.000051113 10 1 0.000020436 -0.000001511 -0.000026884 11 6 0.000604611 -0.000036787 -0.000936580 12 1 0.000052860 -0.000004648 -0.000093119 13 1 0.000055856 -0.000009376 -0.000083498 14 6 0.000605261 0.000036014 -0.000937362 15 1 0.000055915 0.000009300 -0.000083584 16 1 0.000052945 0.000004581 -0.000093217 17 16 -0.000948535 -0.000002832 0.001720551 18 8 -0.001212533 0.000002491 0.001093506 19 8 -0.000229011 0.000001898 0.000465287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720551 RMS 0.000435053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.10607 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766206 -0.744537 -0.783457 2 6 0 1.884114 -1.416453 -0.098996 3 6 0 2.883494 -0.728760 0.485884 4 6 0 2.883288 0.729379 0.485524 5 6 0 1.883723 1.416501 -0.099712 6 6 0 0.766019 0.743930 -0.783864 7 1 0 1.865511 -2.506608 -0.096194 8 1 0 3.714599 -1.228664 0.981826 9 1 0 3.714244 1.229763 0.981233 10 1 0 1.864810 2.506652 -0.097445 11 6 0 -0.200441 1.472836 -1.368801 12 1 0 -0.212575 2.553573 -1.360703 13 1 0 -1.027959 1.054340 -1.925323 14 6 0 -0.200106 -1.474004 -1.367939 15 1 0 -1.027766 -1.056013 -1.924629 16 1 0 -0.211970 -2.554739 -1.359249 17 16 0 -1.951237 -0.000095 0.592399 18 8 0 -1.507492 0.001028 1.924225 19 8 0 -3.141317 0.000100 -0.156527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472982 0.000000 3 C 2.468681 1.346762 0.000000 4 C 2.874852 2.438156 1.458138 0.000000 5 C 2.527140 2.832954 2.438156 1.346762 0.000000 6 C 1.488466 2.527139 2.874852 2.468681 1.472983 7 H 2.187624 1.090317 2.129753 3.441784 3.923152 8 H 3.470393 2.134038 1.089311 2.184336 3.393925 9 H 3.962691 3.393925 2.184337 1.089311 2.134038 10 H 3.499682 3.923153 3.441784 2.129754 1.090318 11 C 2.488729 3.782296 4.218712 3.674321 2.440799 12 H 3.488374 4.663595 4.875370 4.039877 2.697684 13 H 2.785470 4.233256 4.928775 4.606044 3.455707 14 C 1.344433 2.440799 3.674321 4.218713 3.782296 15 H 2.148866 3.455704 4.606041 4.928773 4.233251 16 H 2.136632 2.697683 4.039877 4.875370 4.663593 17 S 3.135549 4.146566 4.890493 4.890418 4.146405 18 O 3.613462 4.195910 4.677838 4.677532 4.195262 19 O 4.026942 5.221579 6.102645 6.102454 5.221154 6 7 8 9 10 6 C 0.000000 7 H 3.499681 0.000000 8 H 3.962690 2.492869 0.000000 9 H 3.470393 4.305709 2.458427 0.000000 10 H 2.187625 5.013260 4.305709 2.492869 0.000000 11 C 1.344433 4.660865 5.305760 4.572362 2.636358 12 H 2.136633 5.614522 5.934261 4.759941 2.431779 13 H 2.148870 4.939457 6.012943 5.564829 3.717319 14 C 2.488729 2.636357 4.572363 5.305761 4.660864 15 H 2.785463 3.717317 5.564828 6.012941 4.939451 16 H 3.488372 2.431779 4.759942 5.934261 5.614520 17 S 3.135466 4.617828 5.810571 5.810457 4.617562 18 O 3.613101 4.663419 5.447062 5.446609 4.662373 19 O 4.026674 5.599603 7.057570 7.057286 5.598893 11 12 13 14 15 11 C 0.000000 12 H 1.080836 0.000000 13 H 1.081500 1.797595 0.000000 14 C 2.946840 4.027603 2.718187 0.000000 15 H 2.718178 3.743216 2.110353 1.081499 0.000000 16 H 4.027602 5.108312 3.743224 1.080835 1.797597 17 S 3.013489 3.654965 2.881527 3.013602 2.881526 18 O 3.836485 4.356954 4.019755 3.837098 4.020093 19 O 3.505326 4.067898 2.950651 3.505884 2.951043 16 17 18 19 16 H 0.000000 17 S 3.655159 0.000000 18 O 4.357926 1.403806 0.000000 19 O 4.068761 1.406123 2.645546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657652 0.6299225 0.6210734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6673524603 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102859885519E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394207 -0.000005451 -0.000562281 2 6 0.000185995 0.000011227 -0.000205171 3 6 -0.000113696 -0.000011023 0.000245618 4 6 -0.000113803 0.000011116 0.000245607 5 6 0.000185726 -0.000011426 -0.000205087 6 6 0.000393985 0.000004923 -0.000562037 7 1 0.000019042 0.000001508 -0.000024704 8 1 -0.000033259 0.000002202 0.000045849 9 1 -0.000033269 -0.000002176 0.000045844 10 1 0.000019004 -0.000001527 -0.000024697 11 6 0.000565001 -0.000030547 -0.000863974 12 1 0.000049233 -0.000003806 -0.000084668 13 1 0.000052933 -0.000007629 -0.000078765 14 6 0.000565691 0.000029815 -0.000864793 15 1 0.000052997 0.000007557 -0.000078853 16 1 0.000049319 0.000003745 -0.000084768 17 16 -0.000886398 -0.000002991 0.001614568 18 8 -0.001153295 0.000002540 0.001024615 19 8 -0.000199413 0.000001943 0.000417696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614568 RMS 0.000406328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165328 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.35035 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771653 -0.744543 -0.791319 2 6 0 1.886538 -1.416481 -0.101942 3 6 0 2.882121 -0.728771 0.489343 4 6 0 2.881914 0.729391 0.488983 5 6 0 1.886143 1.416525 -0.102656 6 6 0 0.771462 0.743929 -0.791722 7 1 0 1.868551 -2.506643 -0.100311 8 1 0 3.710371 -1.228645 0.990059 9 1 0 3.710014 1.229749 0.989464 10 1 0 1.867843 2.506683 -0.101561 11 6 0 -0.192571 1.472481 -1.380917 12 1 0 -0.204438 2.553170 -1.374643 13 1 0 -1.019252 1.052892 -1.937812 14 6 0 -0.192226 -1.473659 -1.380068 15 1 0 -1.019048 -1.054577 -1.937133 16 1 0 -0.203818 -2.554347 -1.373207 17 16 0 -1.955913 -0.000111 0.600818 18 8 0 -1.519630 0.001056 1.935164 19 8 0 -3.143363 0.000121 -0.152270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472994 0.000000 3 C 2.468688 1.346755 0.000000 4 C 2.874867 2.438182 1.458162 0.000000 5 C 2.527165 2.833006 2.438182 1.346754 0.000000 6 C 1.488472 2.527165 2.874866 2.468689 1.472995 7 H 2.187618 1.090312 2.129752 3.441815 3.923208 8 H 3.470408 2.134037 1.089307 2.184337 3.393930 9 H 3.962699 3.393930 2.184337 1.089307 2.134037 10 H 3.499696 3.923209 3.441815 2.129753 1.090312 11 C 2.488483 3.782139 4.218663 3.674393 2.440930 12 H 3.488256 4.663698 4.875698 4.040401 2.698230 13 H 2.784341 4.232238 4.928095 4.605766 3.455626 14 C 1.344358 2.440930 3.674393 4.218663 3.782138 15 H 2.148399 3.455623 4.605763 4.928091 4.232232 16 H 2.136709 2.698230 4.040401 4.875698 4.663696 17 S 3.151482 4.155046 4.893868 4.893797 4.154893 18 O 3.638627 4.214403 4.690251 4.689936 4.213734 19 O 4.036119 5.225820 6.103229 6.103032 5.225380 6 7 8 9 10 6 C 0.000000 7 H 3.499695 0.000000 8 H 3.962699 2.492887 0.000000 9 H 3.470408 4.305720 2.458394 0.000000 10 H 2.187619 5.013326 4.305720 2.492888 0.000000 11 C 1.344358 4.660644 5.305711 4.572505 2.636596 12 H 2.136710 5.614526 5.934617 4.760607 2.432540 13 H 2.148403 4.938229 6.012252 5.564727 3.717613 14 C 2.488482 2.636595 4.572505 5.305712 4.660643 15 H 2.784334 3.717612 5.564725 6.012249 4.938222 16 H 3.488254 2.432540 4.760608 5.934617 5.614525 17 S 3.151403 4.626101 5.810988 5.810881 4.625848 18 O 3.638251 4.680970 5.455117 5.454650 4.679892 19 O 4.035840 5.604092 7.056093 7.055800 5.603357 11 12 13 14 15 11 C 0.000000 12 H 1.080772 0.000000 13 H 1.081475 1.797753 0.000000 14 C 2.946140 4.026851 2.716342 0.000000 15 H 2.716332 3.741099 2.107469 1.081474 0.000000 16 H 4.026850 5.107517 3.741107 1.080771 1.797755 17 S 3.034003 3.672786 2.903583 3.034114 2.903586 18 O 3.862974 4.381534 4.044339 3.863619 4.044704 19 O 3.519174 4.080384 2.967884 3.519762 2.968306 16 17 18 19 16 H 0.000000 17 S 3.672973 0.000000 18 O 4.382552 1.403860 0.000000 19 O 4.081289 1.406121 2.644596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6547126 0.6269326 0.6197521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3629262691 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104681276956E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368611 -0.000005335 -0.000522241 2 6 0.000173618 0.000011319 -0.000190445 3 6 -0.000102908 -0.000010450 0.000217696 4 6 -0.000103013 0.000010529 0.000217692 5 6 0.000173344 -0.000011509 -0.000190346 6 6 0.000368381 0.000004827 -0.000521980 7 1 0.000017622 0.000001480 -0.000022556 8 1 -0.000030770 0.000002103 0.000041029 9 1 -0.000030779 -0.000002080 0.000041024 10 1 0.000017583 -0.000001497 -0.000022547 11 6 0.000530245 -0.000025598 -0.000800322 12 1 0.000046093 -0.000003139 -0.000077453 13 1 0.000050394 -0.000006213 -0.000074492 14 6 0.000530968 0.000024905 -0.000801174 15 1 0.000050461 0.000006144 -0.000074582 16 1 0.000046183 0.000003082 -0.000077557 17 16 -0.000835698 -0.000003165 0.001522176 18 8 -0.001097958 0.000002601 0.000962311 19 8 -0.000172376 0.000001996 0.000373768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522176 RMS 0.000380872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294115 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.59463 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777099 -0.744548 -0.799123 2 6 0 1.888955 -1.416503 -0.104863 3 6 0 2.880811 -0.728781 0.492623 4 6 0 2.880602 0.729403 0.492263 5 6 0 1.888557 1.416544 -0.105575 6 6 0 0.776904 0.743926 -0.799522 7 1 0 1.871553 -2.506670 -0.104321 8 1 0 3.706246 -1.228628 0.997984 9 1 0 3.705887 1.229736 0.997388 10 1 0 1.870838 2.506707 -0.105569 11 6 0 -0.184673 1.472173 -1.392936 12 1 0 -0.196287 2.552814 -1.388304 13 1 0 -1.010404 1.051601 -1.950452 14 6 0 -0.184317 -1.473363 -1.392101 15 1 0 -1.010187 -1.053298 -1.949791 16 1 0 -0.195650 -2.554003 -1.386888 17 16 0 -1.960638 -0.000130 0.609307 18 8 0 -1.531975 0.001087 1.946175 19 8 0 -3.145262 0.000145 -0.148215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473006 0.000000 3 C 2.468697 1.346747 0.000000 4 C 2.874880 2.438203 1.458184 0.000000 5 C 2.527185 2.833047 2.438202 1.346747 0.000000 6 C 1.488474 2.527185 2.874879 2.468697 1.473007 7 H 2.187614 1.090306 2.129750 3.441840 3.923251 8 H 3.470423 2.134037 1.089302 2.184336 3.393932 9 H 3.962707 3.393932 2.184337 1.089302 2.134037 10 H 3.499706 3.923252 3.441840 2.129751 1.090307 11 C 2.488267 3.781999 4.218617 3.674452 2.441039 12 H 3.488152 4.663790 4.875991 4.040867 2.698717 13 H 2.783321 4.231314 4.927467 4.605496 3.455536 14 C 1.344289 2.441039 3.674452 4.218617 3.781999 15 H 2.147965 3.455533 4.605493 4.927463 4.231308 16 H 2.136781 2.698717 4.040867 4.875991 4.663788 17 S 3.167497 4.163594 4.897364 4.897297 4.163450 18 O 3.663940 4.233094 4.702999 4.702674 4.232403 19 O 4.045140 5.229924 6.103733 6.103529 5.229468 6 7 8 9 10 6 C 0.000000 7 H 3.499705 0.000000 8 H 3.962707 2.492904 0.000000 9 H 3.470423 4.305726 2.458364 0.000000 10 H 2.187615 5.013378 4.305726 2.492904 0.000000 11 C 1.344290 4.660449 5.305665 4.572623 2.636798 12 H 2.136783 5.614530 5.934934 4.761199 2.433216 13 H 2.147970 4.937121 6.011614 5.564610 3.717860 14 C 2.488266 2.636797 4.572623 5.305665 4.660449 15 H 2.783313 3.717859 5.564608 6.011610 4.937114 16 H 3.488151 2.433217 4.761200 5.934934 5.614529 17 S 3.167421 4.634403 5.811527 5.811426 4.634166 18 O 3.663548 4.698657 5.463536 5.463056 4.697545 19 O 4.044848 5.608429 7.054560 7.054256 5.607667 11 12 13 14 15 11 C 0.000000 12 H 1.080713 0.000000 13 H 1.081451 1.797898 0.000000 14 C 2.945536 4.026196 2.714704 0.000000 15 H 2.714694 3.739217 2.104899 1.081450 0.000000 16 H 4.026195 5.106817 3.739225 1.080712 1.797900 17 S 3.054620 3.690652 2.925996 3.054728 2.926004 18 O 3.889599 4.406147 4.069314 3.890278 4.069710 19 O 3.532886 4.092725 2.985170 3.533507 2.985626 16 17 18 19 16 H 0.000000 17 S 3.690832 0.000000 18 O 4.407216 1.403912 0.000000 19 O 4.093677 1.406120 2.643702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6438074 0.6239427 0.6184023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0594013623 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106386633792E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345367 -0.000005292 -0.000485880 2 6 0.000162154 0.000011204 -0.000176830 3 6 -0.000092281 -0.000009794 0.000192433 4 6 -0.000092385 0.000009860 0.000192436 5 6 0.000161875 -0.000011387 -0.000176717 6 6 0.000345132 0.000004802 -0.000485605 7 1 0.000016270 0.000001424 -0.000020538 8 1 -0.000028358 0.000001997 0.000036697 9 1 -0.000028367 -0.000001976 0.000036693 10 1 0.000016231 -0.000001440 -0.000020526 11 6 0.000499639 -0.000021681 -0.000744336 12 1 0.000043350 -0.000002610 -0.000071248 13 1 0.000048169 -0.000005066 -0.000070603 14 6 0.000500397 0.000021026 -0.000745221 15 1 0.000048240 0.000005000 -0.000070695 16 1 0.000043445 0.000002557 -0.000071357 17 16 -0.000793482 -0.000003353 0.001440793 18 8 -0.001047335 0.000002672 0.000906239 19 8 -0.000148062 0.000002056 0.000334266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440793 RMS 0.000358332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380926 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.83891 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782540 -0.744551 -0.806858 2 6 0 1.891364 -1.416520 -0.107751 3 6 0 2.879576 -0.728790 0.495717 4 6 0 2.879365 0.729413 0.495356 5 6 0 1.890960 1.416558 -0.108462 6 6 0 0.782341 0.743922 -0.807252 7 1 0 1.874506 -2.506691 -0.108207 8 1 0 3.702244 -1.228612 1.005584 9 1 0 3.701882 1.229725 1.004987 10 1 0 1.873784 2.506725 -0.109452 11 6 0 -0.176744 1.471908 -1.404863 12 1 0 -0.188115 2.552501 -1.401716 13 1 0 -1.001415 1.050450 -1.963235 14 6 0 -0.176376 -1.473108 -1.404042 15 1 0 -1.001185 -1.052159 -1.962593 16 1 0 -0.187460 -2.553701 -1.400321 17 16 0 -1.965421 -0.000152 0.617869 18 8 0 -1.544517 0.001120 1.957249 19 8 0 -3.147013 0.000170 -0.144367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473018 0.000000 3 C 2.468706 1.346741 0.000000 4 C 2.874893 2.438219 1.458203 0.000000 5 C 2.527201 2.833078 2.438219 1.346740 0.000000 6 C 1.488474 2.527201 2.874892 2.468706 1.473018 7 H 2.187611 1.090302 2.129747 3.441860 3.923284 8 H 3.470437 2.134037 1.089297 2.184335 3.393931 9 H 3.962714 3.393932 2.184336 1.089297 2.134036 10 H 3.499712 3.923284 3.441860 2.129747 1.090302 11 C 2.488077 3.781875 4.218574 3.674498 2.441131 12 H 3.488062 4.663871 4.876253 4.041282 2.699152 13 H 2.782397 4.230476 4.926889 4.605236 3.455438 14 C 1.344227 2.441131 3.674498 4.218574 3.781875 15 H 2.147562 3.455435 4.605232 4.926884 4.230469 16 H 2.136849 2.699152 4.041283 4.876253 4.663870 17 S 3.183594 4.172219 4.901003 4.900942 4.172086 18 O 3.689377 4.251965 4.716083 4.715747 4.251250 19 O 4.053997 5.233889 6.104168 6.103956 5.233414 6 7 8 9 10 6 C 0.000000 7 H 3.499711 0.000000 8 H 3.962713 2.492918 0.000000 9 H 3.470437 4.305729 2.458337 0.000000 10 H 2.187612 5.013416 4.305729 2.492918 0.000000 11 C 1.344227 4.660278 5.305620 4.572720 2.636968 12 H 2.136850 5.614534 5.935216 4.761725 2.433817 13 H 2.147567 4.936123 6.011025 5.564484 3.718066 14 C 2.488076 2.636969 4.572720 5.305621 4.660278 15 H 2.782388 3.718065 5.564481 6.011020 4.936115 16 H 3.488060 2.433819 4.761726 5.935217 5.614533 17 S 3.183522 4.642733 5.812217 5.812124 4.642513 18 O 3.688968 4.716455 5.472331 5.471834 4.715304 19 O 4.053691 5.612604 7.052986 7.052672 5.611813 11 12 13 14 15 11 C 0.000000 12 H 1.080658 0.000000 13 H 1.081429 1.798032 0.000000 14 C 2.945016 4.025627 2.713251 0.000000 15 H 2.713241 3.737545 2.102609 1.081428 0.000000 16 H 4.025626 5.106202 3.737553 1.080656 1.798034 17 S 3.075349 3.708581 2.948758 3.075453 2.948772 18 O 3.916352 4.430802 4.094661 3.917070 4.095090 19 O 3.546457 4.104923 3.002492 3.547114 3.002985 16 17 18 19 16 H 0.000000 17 S 3.708754 0.000000 18 O 4.431929 1.403959 0.000000 19 O 4.105927 1.406116 2.642874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330574 0.6209520 0.6170225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7568544079 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107989072528E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324479 -0.000005294 -0.000453237 2 6 0.000151772 0.000010951 -0.000164576 3 6 -0.000082184 -0.000009120 0.000169934 4 6 -0.000082288 0.000009175 0.000169945 5 6 0.000151489 -0.000011127 -0.000164449 6 6 0.000324241 0.000004822 -0.000452946 7 1 0.000015030 0.000001351 -0.000018714 8 1 -0.000026081 0.000001888 0.000032855 9 1 -0.000026090 -0.000001869 0.000032851 10 1 0.000014990 -0.000001366 -0.000018701 11 6 0.000472581 -0.000018597 -0.000694970 12 1 0.000040938 -0.000002185 -0.000065870 13 1 0.000046215 -0.000004131 -0.000067039 14 6 0.000473373 0.000017975 -0.000695889 15 1 0.000046289 0.000004068 -0.000067134 16 1 0.000041037 0.000002135 -0.000065983 17 16 -0.000757561 -0.000003561 0.001368547 18 8 -0.001001752 0.000002757 0.000855878 19 8 -0.000126479 0.000002128 0.000299499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368547 RMS 0.000338387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437328 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.08319 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787974 -0.744553 -0.814517 2 6 0 1.893763 -1.416533 -0.110605 3 6 0 2.878423 -0.728798 0.498622 4 6 0 2.878210 0.729422 0.498262 5 6 0 1.893355 1.416568 -0.111314 6 6 0 0.787770 0.743917 -0.814906 7 1 0 1.877409 -2.506706 -0.111964 8 1 0 3.698375 -1.228596 1.012857 9 1 0 3.698011 1.229715 1.012258 10 1 0 1.876679 2.506736 -0.113207 11 6 0 -0.168786 1.471678 -1.416699 12 1 0 -0.179921 2.552225 -1.414896 13 1 0 -0.992292 1.049423 -1.976147 14 6 0 -0.168404 -1.472890 -1.415895 15 1 0 -0.992046 -1.051145 -1.975525 16 1 0 -0.179246 -2.553437 -1.413526 17 16 0 -1.970270 -0.000176 0.626502 18 8 0 -1.557247 0.001157 1.968377 19 8 0 -3.148621 0.000199 -0.140723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473030 0.000000 3 C 2.468716 1.346734 0.000000 4 C 2.874905 2.438232 1.458219 0.000000 5 C 2.527213 2.833100 2.438231 1.346734 0.000000 6 C 1.488471 2.527212 2.874904 2.468716 1.473030 7 H 2.187608 1.090297 2.129743 3.441875 3.923306 8 H 3.470450 2.134037 1.089292 2.184334 3.393929 9 H 3.962720 3.393929 2.184334 1.089292 2.134036 10 H 3.499714 3.923307 3.441875 2.129743 1.090298 11 C 2.487910 3.781766 4.218534 3.674535 2.441207 12 H 3.487983 4.663944 4.876488 4.041652 2.699540 13 H 2.781561 4.229716 4.926356 4.604985 3.455337 14 C 1.344169 2.441207 3.674535 4.218535 3.781765 15 H 2.147187 3.455334 4.604980 4.926350 4.229708 16 H 2.136911 2.699541 4.041653 4.876488 4.663943 17 S 3.199772 4.180926 4.904800 4.904744 4.180805 18 O 3.714922 4.271005 4.729502 4.729153 4.270264 19 O 4.062688 5.237716 6.104544 6.104323 5.237221 6 7 8 9 10 6 C 0.000000 7 H 3.499713 0.000000 8 H 3.962720 2.492931 0.000000 9 H 3.470451 4.305729 2.458311 0.000000 10 H 2.187609 5.013442 4.305730 2.492931 0.000000 11 C 1.344169 4.660127 5.305578 4.572800 2.637112 12 H 2.136912 5.614537 5.935468 4.762191 2.434352 13 H 2.147192 4.935222 6.010480 5.564351 3.718238 14 C 2.487909 2.637113 4.572800 5.305579 4.660127 15 H 2.781552 3.718238 5.564348 6.010474 4.935213 16 H 3.487981 2.434353 4.762193 5.935468 5.614535 17 S 3.199706 4.651092 5.813073 5.812989 4.650891 18 O 3.714494 4.734349 5.481504 5.480990 4.733156 19 O 4.062365 5.616615 7.051385 7.051059 5.615792 11 12 13 14 15 11 C 0.000000 12 H 1.080605 0.000000 13 H 1.081408 1.798155 0.000000 14 C 2.944569 4.025132 2.711962 0.000000 15 H 2.711952 3.736057 2.100568 1.081407 0.000000 16 H 4.025130 5.105662 3.736066 1.080604 1.798157 17 S 3.096186 3.726581 2.971848 3.096287 2.971868 18 O 3.943222 4.455503 4.120352 3.943983 4.120820 19 O 3.559885 4.116981 3.019836 3.560582 3.020370 16 17 18 19 16 H 0.000000 17 S 3.726745 0.000000 18 O 4.456693 1.404000 0.000000 19 O 4.118042 1.406110 2.642115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224703 0.6179602 0.6156114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4553770476 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109500426199E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305867 -0.000005324 -0.000424180 2 6 0.000142535 0.000010619 -0.000153769 3 6 -0.000072853 -0.000008460 0.000150132 4 6 -0.000072956 0.000008506 0.000150151 5 6 0.000142249 -0.000010787 -0.000153630 6 6 0.000305624 0.000004865 -0.000423874 7 1 0.000013920 0.000001273 -0.000017107 8 1 -0.000023983 0.000001781 0.000029485 9 1 -0.000023992 -0.000001764 0.000029483 10 1 0.000013880 -0.000001287 -0.000017091 11 6 0.000448579 -0.000016166 -0.000651331 12 1 0.000038801 -0.000001842 -0.000061186 13 1 0.000044481 -0.000003372 -0.000063755 14 6 0.000449405 0.000015576 -0.000652284 15 1 0.000044560 0.000003311 -0.000063853 16 1 0.000038904 0.000001797 -0.000061303 17 16 -0.000726368 -0.000003792 0.001303996 18 8 -0.000961137 0.000002856 0.000810698 19 8 -0.000107517 0.000002210 0.000269419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303996 RMS 0.000320734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.32747 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793401 -0.744554 -0.822098 2 6 0 1.896155 -1.416541 -0.113425 3 6 0 2.877356 -0.728804 0.501343 4 6 0 2.877141 0.729429 0.500983 5 6 0 1.895742 1.416573 -0.114131 6 6 0 0.793192 0.743911 -0.822482 7 1 0 1.880261 -2.506716 -0.115598 8 1 0 3.694645 -1.228582 1.019809 9 1 0 3.694278 1.229705 1.019209 10 1 0 1.879522 2.506742 -0.116837 11 6 0 -0.160800 1.471481 -1.428444 12 1 0 -0.171709 2.551982 -1.427860 13 1 0 -0.983042 1.048507 -1.989169 14 6 0 -0.160404 -1.472704 -1.427659 15 1 0 -0.982780 -1.050241 -1.988570 16 1 0 -0.171011 -2.553206 -1.426517 17 16 0 -1.975182 -0.000203 0.635201 18 8 0 -1.570163 0.001198 1.979551 19 8 0 -3.150090 0.000230 -0.137271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473041 0.000000 3 C 2.468727 1.346728 0.000000 4 C 2.874916 2.438241 1.458234 0.000000 5 C 2.527221 2.833115 2.438241 1.346728 0.000000 6 C 1.488465 2.527220 2.874916 2.468727 1.473042 7 H 2.187606 1.090293 2.129738 3.441886 3.923320 8 H 3.470464 2.134037 1.089287 2.184331 3.393924 9 H 3.962726 3.393925 2.184332 1.089287 2.134037 10 H 3.499712 3.923321 3.441886 2.129738 1.090293 11 C 2.487763 3.781668 4.218498 3.674564 2.441270 12 H 3.487913 4.664009 4.876698 4.041982 2.699887 13 H 2.780804 4.229025 4.925866 4.604745 3.455233 14 C 1.344116 2.441270 3.674564 4.218498 3.781668 15 H 2.146839 3.455230 4.604741 4.925859 4.229016 16 H 2.136968 2.699888 4.041983 4.876698 4.664008 17 S 3.216028 4.189715 4.908758 4.908708 4.189607 18 O 3.740564 4.290209 4.743250 4.742889 4.289439 19 O 4.071217 5.241412 6.104868 6.104638 5.240895 6 7 8 9 10 6 C 0.000000 7 H 3.499711 0.000000 8 H 3.962726 2.492942 0.000000 9 H 3.470464 4.305727 2.458287 0.000000 10 H 2.187607 5.013459 4.305727 2.492942 0.000000 11 C 1.344116 4.659994 5.305539 4.572865 2.637233 12 H 2.136969 5.614538 5.935692 4.762606 2.434826 13 H 2.146845 4.934408 6.009978 5.564215 3.718381 14 C 2.487762 2.637234 4.572865 5.305539 4.659994 15 H 2.780794 3.718380 5.564212 6.009972 4.934399 16 H 3.487911 2.434829 4.762608 5.935693 5.614537 17 S 3.215967 4.659480 5.814102 5.814027 4.659301 18 O 3.740115 4.752337 5.491053 5.490521 4.751097 19 O 4.070878 5.620470 7.049766 7.049427 5.619610 11 12 13 14 15 11 C 0.000000 12 H 1.080557 0.000000 13 H 1.081388 1.798268 0.000000 14 C 2.944184 4.024701 2.710817 0.000000 15 H 2.710806 3.734734 2.098747 1.081387 0.000000 16 H 4.024700 5.105188 3.734743 1.080555 1.798271 17 S 3.117125 3.744648 2.995238 3.117222 2.995265 18 O 3.970198 4.480248 4.146361 3.971006 4.146869 19 O 3.573172 4.128900 3.037187 3.573913 3.037767 16 17 18 19 16 H 0.000000 17 S 3.744801 0.000000 18 O 4.481507 1.404037 0.000000 19 O 4.130024 1.406101 2.641421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120532 0.6149678 0.6141680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1550716769 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110931228659E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289368 -0.000005353 -0.000398453 2 6 0.000134441 0.000010245 -0.000144378 3 6 -0.000064419 -0.000007851 0.000132858 4 6 -0.000064526 0.000007889 0.000132886 5 6 0.000134146 -0.000010410 -0.000144225 6 6 0.000289117 0.000004910 -0.000398125 7 1 0.000012944 0.000001195 -0.000015713 8 1 -0.000022093 0.000001681 0.000026551 9 1 -0.000022100 -0.000001666 0.000026549 10 1 0.000012904 -0.000001209 -0.000015696 11 6 0.000427218 -0.000014254 -0.000612667 12 1 0.000036895 -0.000001566 -0.000057081 13 1 0.000042930 -0.000002753 -0.000060719 14 6 0.000428075 0.000013695 -0.000613650 15 1 0.000043013 0.000002695 -0.000060819 16 1 0.000036998 0.000001524 -0.000057200 17 16 -0.000698795 -0.000004049 0.001246041 18 8 -0.000925151 0.000002969 0.000770114 19 8 -0.000090965 0.000002310 0.000243728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246041 RMS 0.000305091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509291 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.57175 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798821 -0.744554 -0.829603 2 6 0 1.898543 -1.416547 -0.116216 3 6 0 2.876373 -0.728810 0.503888 4 6 0 2.876156 0.729436 0.503529 5 6 0 1.898124 1.416575 -0.116918 6 6 0 0.798606 0.743903 -0.829981 7 1 0 1.883068 -2.506722 -0.119118 8 1 0 3.691051 -1.228569 1.026454 9 1 0 3.690681 1.229696 1.025854 10 1 0 1.882320 2.506745 -0.120352 11 6 0 -0.152791 1.471310 -1.440098 12 1 0 -0.163482 2.551768 -1.440618 13 1 0 -0.973677 1.047687 -2.002282 14 6 0 -0.152379 -1.472544 -1.439333 15 1 0 -0.973397 -1.049434 -2.001707 16 1 0 -0.162761 -2.553003 -1.439304 17 16 0 -1.980157 -0.000234 0.643959 18 8 0 -1.583260 0.001242 1.990763 19 8 0 -3.151429 0.000264 -0.133995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473053 0.000000 3 C 2.468739 1.346723 0.000000 4 C 2.874928 2.438248 1.458246 0.000000 5 C 2.527225 2.833122 2.438248 1.346723 0.000000 6 C 1.488457 2.527225 2.874927 2.468739 1.473054 7 H 2.187605 1.090288 2.129732 3.441893 3.923327 8 H 3.470478 2.134038 1.089282 2.184328 3.393918 9 H 3.962732 3.393919 2.184329 1.089282 2.134037 10 H 3.499707 3.923327 3.441894 2.129733 1.090289 11 C 2.487634 3.781580 4.218465 3.674586 2.441322 12 H 3.487851 4.664066 4.876886 4.042277 2.700197 13 H 2.780117 4.228397 4.925415 4.604518 3.455129 14 C 1.344068 2.441322 3.674586 4.218465 3.781580 15 H 2.146517 3.455125 4.604513 4.925408 4.228388 16 H 2.137022 2.700198 4.042278 4.876886 4.664065 17 S 3.232354 4.198586 4.912874 4.912832 4.198493 18 O 3.766296 4.309575 4.757321 4.756945 4.308773 19 O 4.079595 5.244986 6.105148 6.104908 5.244445 6 7 8 9 10 6 C 0.000000 7 H 3.499706 0.000000 8 H 3.962731 2.492952 0.000000 9 H 3.470478 4.305722 2.458265 0.000000 10 H 2.187606 5.013467 4.305722 2.492953 0.000000 11 C 1.344068 4.659876 5.305502 4.572918 2.637334 12 H 2.137023 5.614539 5.935893 4.762975 2.435249 13 H 2.146523 4.933672 6.009516 5.564079 3.718498 14 C 2.487633 2.637335 4.572919 5.305503 4.659876 15 H 2.780106 3.718498 5.564075 6.009508 4.933662 16 H 3.487849 2.435251 4.762977 5.935894 5.614538 17 S 3.232300 4.667899 5.815300 5.815237 4.667745 18 O 3.765824 4.770420 5.500971 5.500419 4.769129 19 O 4.079236 5.624176 7.048135 7.047781 5.623278 11 12 13 14 15 11 C 0.000000 12 H 1.080511 0.000000 13 H 1.081370 1.798371 0.000000 14 C 2.943854 4.024327 2.709798 0.000000 15 H 2.709787 3.733555 2.097121 1.081369 0.000000 16 H 4.024325 5.104771 3.733564 1.080509 1.798374 17 S 3.138152 3.762776 3.018895 3.138244 3.018929 18 O 3.997267 4.505033 4.172654 3.998127 4.173208 19 O 3.586322 4.140683 3.054536 3.587112 3.055165 16 17 18 19 16 H 0.000000 17 S 3.762917 0.000000 18 O 4.506367 1.404069 0.000000 19 O 4.141877 1.406090 2.640786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6018120 0.6126941 0.6119735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8560473100 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112290727123E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274805 -0.000005382 -0.000375750 2 6 0.000127360 0.000009865 -0.000136267 3 6 -0.000056914 -0.000007280 0.000117870 4 6 -0.000057015 0.000007308 0.000117904 5 6 0.000127064 -0.000010022 -0.000136099 6 6 0.000274552 0.000004949 -0.000375410 7 1 0.000012101 0.000001125 -0.000014522 8 1 -0.000020406 0.000001587 0.000024015 9 1 -0.000020414 -0.000001572 0.000024013 10 1 0.000012060 -0.000001138 -0.000014504 11 6 0.000408091 -0.000012743 -0.000578279 12 1 0.000035188 -0.000001343 -0.000053479 13 1 0.000041531 -0.000002252 -0.000057902 14 6 0.000408984 0.000012213 -0.000579296 15 1 0.000041617 0.000002196 -0.000058004 16 1 0.000035300 0.000001304 -0.000053607 17 16 -0.000674066 -0.000004326 0.001193798 18 8 -0.000893268 0.000003097 0.000733572 19 8 -0.000076571 0.000002415 0.000221946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193798 RMS 0.000291188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004541886 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81603 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804236 -0.744553 -0.837036 2 6 0 1.900929 -1.416550 -0.118982 3 6 0 2.875473 -0.728815 0.506267 4 6 0 2.875253 0.729442 0.505909 5 6 0 1.900504 1.416575 -0.119681 6 6 0 0.804015 0.743894 -0.837408 7 1 0 1.885836 -2.506724 -0.122538 8 1 0 3.687588 -1.228557 1.032813 9 1 0 3.687216 1.229688 1.032212 10 1 0 1.885078 2.506743 -0.123768 11 6 0 -0.144762 1.471161 -1.451659 12 1 0 -0.155246 2.551577 -1.453180 13 1 0 -0.964209 1.046953 -2.015465 14 6 0 -0.144333 -1.472407 -1.450915 15 1 0 -0.963910 -1.048712 -2.014916 16 1 0 -0.154498 -2.552825 -1.451897 17 16 0 -1.985189 -0.000268 0.652767 18 8 0 -1.596535 0.001291 2.002004 19 8 0 -3.152645 0.000302 -0.130879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473064 0.000000 3 C 2.468751 1.346718 0.000000 4 C 2.874939 2.438253 1.458257 0.000000 5 C 2.527227 2.833124 2.438252 1.346718 0.000000 6 C 1.488447 2.527227 2.874939 2.468752 1.473065 7 H 2.187605 1.090285 2.129727 3.441898 3.923327 8 H 3.470492 2.134039 1.089277 2.184325 3.393911 9 H 3.962737 3.393912 2.184326 1.089277 2.134038 10 H 3.499700 3.923328 3.441898 2.129727 1.090285 11 C 2.487518 3.781502 4.218434 3.674603 2.441364 12 H 3.487795 4.664116 4.877055 4.042540 2.700474 13 H 2.779493 4.227826 4.925001 4.604303 3.455025 14 C 1.344024 2.441365 3.674604 4.218435 3.781502 15 H 2.146218 3.455022 4.604297 4.924993 4.227815 16 H 2.137071 2.700475 4.042541 4.877056 4.664115 17 S 3.248748 4.207537 4.917141 4.917107 4.207461 18 O 3.792114 4.329100 4.771702 4.771310 4.328263 19 O 4.087832 5.248449 6.105388 6.105137 5.247882 6 7 8 9 10 6 C 0.000000 7 H 3.499699 0.000000 8 H 3.962737 2.492962 0.000000 9 H 3.470493 4.305716 2.458245 0.000000 10 H 2.187606 5.013467 4.305716 2.492962 0.000000 11 C 1.344024 4.659771 5.305468 4.572961 2.637419 12 H 2.137072 5.614538 5.936072 4.763305 2.435625 13 H 2.146224 4.933006 6.009090 5.563944 3.718594 14 C 2.487517 2.637420 4.572962 5.305468 4.659771 15 H 2.779482 3.718594 5.563940 6.009081 4.932995 16 H 3.487793 2.435628 4.763307 5.936073 5.614537 17 S 3.248701 4.676351 5.816660 5.816609 4.676225 18 O 3.791617 4.788604 5.511245 5.510669 4.787257 19 O 4.087452 5.627747 7.046493 7.046124 5.626806 11 12 13 14 15 11 C 0.000000 12 H 1.080468 0.000000 13 H 1.081353 1.798467 0.000000 14 C 2.943568 4.024000 2.708890 0.000000 15 H 2.708879 3.732502 2.095665 1.081351 0.000000 16 H 4.023998 5.104403 3.732511 1.080466 1.798470 17 S 3.159253 3.780955 3.042784 3.159339 3.042825 18 O 4.024419 4.529854 4.199202 4.025335 4.199806 19 O 3.599339 4.152335 3.071871 3.600182 3.072554 16 17 18 19 16 H 0.000000 17 S 3.781083 0.000000 18 O 4.531270 1.404099 0.000000 19 O 4.153605 1.406078 2.640202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917511 0.6111866 0.6089813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5584126160 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113586917728E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261907 -0.000005400 -0.000355682 2 6 0.000121234 0.000009495 -0.000129278 3 6 -0.000050341 -0.000006797 0.000104894 4 6 -0.000050441 0.000006819 0.000104934 5 6 0.000120938 -0.000009645 -0.000129097 6 6 0.000261644 0.000004977 -0.000355330 7 1 0.000011373 0.000001061 -0.000013514 8 1 -0.000018916 0.000001504 0.000021818 9 1 -0.000018924 -0.000001491 0.000021818 10 1 0.000011331 -0.000001073 -0.000013493 11 6 0.000390904 -0.000011554 -0.000547594 12 1 0.000033647 -0.000001165 -0.000050294 13 1 0.000040251 -0.000001847 -0.000055280 14 6 0.000391833 0.000011052 -0.000548651 15 1 0.000040342 0.000001792 -0.000055387 16 1 0.000033764 0.000001127 -0.000050424 17 16 -0.000651588 -0.000004631 0.001146491 18 8 -0.000864931 0.000003242 0.000700491 19 8 -0.000064027 0.000002534 0.000203579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146491 RMS 0.000278776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.06032 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809648 -0.744551 -0.844401 2 6 0 1.903317 -1.416550 -0.121729 3 6 0 2.874650 -0.728820 0.508492 4 6 0 2.874428 0.729447 0.508134 5 6 0 1.902886 1.416572 -0.122424 6 6 0 0.809420 0.743884 -0.844766 7 1 0 1.888572 -2.506723 -0.125874 8 1 0 3.684248 -1.228545 1.038905 9 1 0 3.683872 1.229681 1.038303 10 1 0 1.887804 2.506739 -0.127098 11 6 0 -0.136718 1.471032 -1.463126 12 1 0 -0.147005 2.551408 -1.465555 13 1 0 -0.954651 1.046292 -2.028697 14 6 0 -0.136269 -1.472289 -1.462405 15 1 0 -0.954329 -1.048065 -2.028177 16 1 0 -0.146228 -2.552667 -1.464306 17 16 0 -1.990272 -0.000306 0.661620 18 8 0 -1.609985 0.001344 2.013267 19 8 0 -3.153746 0.000344 -0.127903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473076 0.000000 3 C 2.468765 1.346714 0.000000 4 C 2.874950 2.438255 1.458267 0.000000 5 C 2.527226 2.833122 2.438254 1.346713 0.000000 6 C 1.488435 2.527225 2.874950 2.468766 1.473076 7 H 2.187604 1.090281 2.129721 3.441900 3.923322 8 H 3.470507 2.134040 1.089271 2.184321 3.393903 9 H 3.962743 3.393904 2.184322 1.089271 2.134040 10 H 3.499690 3.923323 3.441901 2.129721 1.090282 11 C 2.487415 3.781431 4.218407 3.674618 2.441400 12 H 3.487744 4.664159 4.877207 4.042777 2.700723 13 H 2.778925 4.227304 4.924621 4.604101 3.454924 14 C 1.343983 2.441400 3.674618 4.218408 3.781431 15 H 2.145941 3.454920 4.604095 4.924612 4.227293 16 H 2.137116 2.700725 4.042778 4.877208 4.664158 17 S 3.265203 4.216565 4.921549 4.921524 4.216509 18 O 3.818016 4.348784 4.786380 4.785970 4.347908 19 O 4.095940 5.251811 6.105590 6.105327 5.251215 6 7 8 9 10 6 C 0.000000 7 H 3.499689 0.000000 8 H 3.962742 2.492970 0.000000 9 H 3.470507 4.305708 2.458226 0.000000 10 H 2.187605 5.013463 4.305708 2.492970 0.000000 11 C 1.343983 4.659676 5.305436 4.572997 2.637489 12 H 2.137118 5.614536 5.936233 4.763600 2.435961 13 H 2.145947 4.932400 6.008697 5.563813 3.718673 14 C 2.487414 2.637490 4.572998 5.305437 4.659676 15 H 2.778913 3.718674 5.563808 6.008688 4.932388 16 H 3.487742 2.435965 4.763602 5.936234 5.614535 17 S 3.265163 4.684838 5.818169 5.818133 4.684744 18 O 3.817491 4.806893 5.521857 5.521257 4.805485 19 O 4.095538 5.631195 7.044840 7.044453 5.630208 11 12 13 14 15 11 C 0.000000 12 H 1.080428 0.000000 13 H 1.081336 1.798554 0.000000 14 C 2.943320 4.023712 2.708077 0.000000 15 H 2.708065 3.731557 2.094357 1.081335 0.000000 16 H 4.023710 5.104076 3.731567 1.080426 1.798557 17 S 3.180415 3.799178 3.066869 3.180494 3.066917 18 O 4.051642 4.554705 4.225973 4.052620 4.226631 19 O 3.612229 4.163860 3.089182 3.613130 3.089925 16 17 18 19 16 H 0.000000 17 S 3.799290 0.000000 18 O 4.556212 1.404127 0.000000 19 O 4.165213 1.406065 2.639661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818738 0.6096479 0.6059902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2622739229 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114826607815E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250465 -0.000005395 -0.000337881 2 6 0.000115899 0.000009143 -0.000123276 3 6 -0.000044630 -0.000006359 0.000093676 4 6 -0.000044731 0.000006375 0.000093723 5 6 0.000115596 -0.000009288 -0.000123082 6 6 0.000250205 0.000004978 -0.000337517 7 1 0.000010749 0.000001008 -0.000012658 8 1 -0.000017609 0.000001427 0.000019911 9 1 -0.000017619 -0.000001415 0.000019914 10 1 0.000010705 -0.000001019 -0.000012635 11 6 0.000375316 -0.000010613 -0.000520046 12 1 0.000032252 -0.000001018 -0.000047463 13 1 0.000039067 -0.000001515 -0.000052834 14 6 0.000376290 0.000010138 -0.000521146 15 1 0.000039166 0.000001463 -0.000052945 16 1 0.000032371 0.000000984 -0.000047598 17 16 -0.000630880 -0.000004953 0.001103411 18 8 -0.000839559 0.000003398 0.000670346 19 8 -0.000053054 0.000002661 0.000188100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103411 RMS 0.000267620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004652984 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30460 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815059 -0.744547 -0.851704 2 6 0 1.905710 -1.416548 -0.124463 3 6 0 2.873898 -0.728823 0.510575 4 6 0 2.873674 0.729452 0.510218 5 6 0 1.905272 1.416566 -0.125154 6 6 0 0.814824 0.743873 -0.852061 7 1 0 1.891284 -2.506720 -0.129139 8 1 0 3.681019 -1.228534 1.044753 9 1 0 3.680640 1.229674 1.044151 10 1 0 1.890504 2.506732 -0.130357 11 6 0 -0.128662 1.470917 -1.474499 12 1 0 -0.138763 2.551256 -1.477751 13 1 0 -0.945013 1.045695 -2.041961 14 6 0 -0.128193 -1.472186 -1.473804 15 1 0 -0.944668 -1.047481 -2.041472 16 1 0 -0.137955 -2.552527 -1.476540 17 16 0 -1.995400 -0.000349 0.670509 18 8 0 -1.623605 0.001402 2.024544 19 8 0 -3.154739 0.000389 -0.125052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473087 0.000000 3 C 2.468779 1.346710 0.000000 4 C 2.874961 2.438256 1.458275 0.000000 5 C 2.527222 2.833115 2.438255 1.346710 0.000000 6 C 1.488420 2.527222 2.874960 2.468780 1.473087 7 H 2.187604 1.090277 2.129714 3.441900 3.923314 8 H 3.470521 2.134042 1.089266 2.184317 3.393894 9 H 3.962748 3.393896 2.184318 1.089266 2.134042 10 H 3.499678 3.923315 3.441901 2.129715 1.090278 11 C 2.487322 3.781366 4.218382 3.674629 2.441429 12 H 3.487697 4.664197 4.877345 4.042991 2.700948 13 H 2.778405 4.226827 4.924271 4.603912 3.454826 14 C 1.343946 2.441430 3.674630 4.218383 3.781366 15 H 2.145684 3.454822 4.603905 4.924262 4.226815 16 H 2.137159 2.700950 4.042992 4.877346 4.664196 17 S 3.281714 4.225667 4.926086 4.926072 4.225633 18 O 3.843999 4.368624 4.801340 4.800912 4.367707 19 O 4.103931 5.255079 6.105755 6.105478 5.254452 6 7 8 9 10 6 C 0.000000 7 H 3.499676 0.000000 8 H 3.962747 2.492977 0.000000 9 H 3.470522 4.305699 2.458208 0.000000 10 H 2.187605 5.013453 4.305699 2.492977 0.000000 11 C 1.343946 4.659590 5.305407 4.573028 2.637548 12 H 2.137160 5.614532 5.936378 4.763865 2.436263 13 H 2.145691 4.931848 6.008336 5.563686 3.718738 14 C 2.487321 2.637550 4.573029 5.305408 4.659590 15 H 2.778392 3.718739 5.563681 6.008326 4.931835 16 H 3.487695 2.436267 4.763868 5.936379 5.614531 17 S 3.281684 4.693362 5.819814 5.819794 4.693303 18 O 3.843443 4.825295 5.532791 5.532164 4.823820 19 O 4.103504 5.634532 7.043172 7.042768 5.633494 11 12 13 14 15 11 C 0.000000 12 H 1.080391 0.000000 13 H 1.081321 1.798634 0.000000 14 C 2.943104 4.023458 2.707346 0.000000 15 H 2.707334 3.730707 2.093177 1.081320 0.000000 16 H 4.023456 5.103783 3.730717 1.080389 1.798637 17 S 3.201624 3.817435 3.091118 3.201694 3.091175 18 O 4.078925 4.579583 4.252940 4.079971 4.253657 19 O 3.624996 4.175263 3.106460 3.625961 3.107267 16 17 18 19 16 H 0.000000 17 S 3.817529 0.000000 18 O 4.581190 1.404153 0.000000 19 O 4.176707 1.406052 2.639154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721818 0.6080785 0.6030018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9677326360 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116015501563E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240228 -0.000005381 -0.000321996 2 6 0.000111237 0.000008823 -0.000118060 3 6 -0.000039703 -0.000006004 0.000083928 4 6 -0.000039803 0.000006013 0.000083979 5 6 0.000110924 -0.000008965 -0.000117850 6 6 0.000239957 0.000004976 -0.000321606 7 1 0.000010212 0.000000960 -0.000011934 8 1 -0.000016467 0.000001362 0.000018253 9 1 -0.000016475 -0.000001351 0.000018254 10 1 0.000010168 -0.000000971 -0.000011910 11 6 0.000361076 -0.000009863 -0.000495143 12 1 0.000030968 -0.000000902 -0.000044928 13 1 0.000037959 -0.000001250 -0.000050542 14 6 0.000362092 0.000009412 -0.000496283 15 1 0.000038061 0.000001200 -0.000050655 16 1 0.000031095 0.000000870 -0.000045070 17 16 -0.000611570 -0.000005315 0.001063923 18 8 -0.000816592 0.000003577 0.000642644 19 8 -0.000043366 0.000002807 0.000174997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063923 RMS 0.000257505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004737561 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54888 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820472 -0.744543 -0.858950 2 6 0 1.908110 -1.416545 -0.127190 3 6 0 2.873213 -0.728827 0.512527 4 6 0 2.872986 0.729455 0.512171 5 6 0 1.907664 1.416560 -0.127875 6 6 0 0.820229 0.743861 -0.859299 7 1 0 1.893977 -2.506715 -0.132350 8 1 0 3.677891 -1.228524 1.050379 9 1 0 3.677509 1.229667 1.049776 10 1 0 1.893185 2.506724 -0.133560 11 6 0 -0.120599 1.470816 -1.485779 12 1 0 -0.130526 2.551118 -1.489778 13 1 0 -0.935309 1.045154 -2.055238 14 6 0 -0.120106 -1.472096 -1.485112 15 1 0 -0.934938 -1.046953 -2.054783 16 1 0 -0.129684 -2.552401 -1.488608 17 16 0 -2.000568 -0.000397 0.679429 18 8 0 -1.637392 0.001466 2.035829 19 8 0 -3.155629 0.000439 -0.122309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473097 0.000000 3 C 2.468794 1.346707 0.000000 4 C 2.874972 2.438255 1.458282 0.000000 5 C 2.527217 2.833105 2.438254 1.346706 0.000000 6 C 1.488404 2.527216 2.874971 2.468795 1.473098 7 H 2.187604 1.090274 2.129708 3.441899 3.923301 8 H 3.470536 2.134045 1.089261 2.184313 3.393885 9 H 3.962753 3.393886 2.184314 1.089261 2.134044 10 H 3.499663 3.923303 3.441899 2.129709 1.090275 11 C 2.487236 3.781306 4.218360 3.674639 2.441454 12 H 3.487653 4.664230 4.877470 4.043185 2.701152 13 H 2.777929 4.226389 4.923948 4.603734 3.454731 14 C 1.343912 2.441455 3.674639 4.218361 3.781306 15 H 2.145444 3.454727 4.603727 4.923938 4.226376 16 H 2.137198 2.701154 4.043186 4.877471 4.664229 17 S 3.298276 4.234840 4.930741 4.930739 4.234830 18 O 3.870061 4.388620 4.816569 4.816120 4.387657 19 O 4.111814 5.258261 6.105880 6.105590 5.257600 6 7 8 9 10 6 C 0.000000 7 H 3.499662 0.000000 8 H 3.962752 2.492984 0.000000 9 H 3.470537 4.305690 2.458192 0.000000 10 H 2.187605 5.013439 4.305690 2.492984 0.000000 11 C 1.343912 4.659511 5.305380 4.573053 2.637599 12 H 2.137199 5.614526 5.936509 4.764106 2.436536 13 H 2.145452 4.931342 6.008002 5.563565 3.718792 14 C 2.487235 2.637601 4.573055 5.305381 4.659511 15 H 2.777915 3.718793 5.563560 6.007991 4.931328 16 H 3.487651 2.436540 4.764109 5.936511 5.614526 17 S 3.298257 4.701924 5.821580 5.821578 4.701906 18 O 3.869473 4.843815 5.544026 5.543370 4.842266 19 O 4.111359 5.637769 7.041487 7.041062 5.636676 11 12 13 14 15 11 C 0.000000 12 H 1.080356 0.000000 13 H 1.081307 1.798708 0.000000 14 C 2.942912 4.023230 2.706685 0.000000 15 H 2.706672 3.729936 2.092106 1.081306 0.000000 16 H 4.023228 5.103519 3.729947 1.080353 1.798712 17 S 3.222868 3.835720 3.115503 3.222929 3.115567 18 O 4.106261 4.604485 4.280074 4.107380 4.280857 19 O 3.637646 4.186548 3.123694 3.638679 3.124572 16 17 18 19 16 H 0.000000 17 S 3.835793 0.000000 18 O 4.606200 1.404180 0.000000 19 O 4.188090 1.406041 2.638675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626762 0.6064792 0.6000172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6748870966 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117158280332E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230991 -0.000005345 -0.000307683 2 6 0.000107101 0.000008530 -0.000113514 3 6 -0.000035453 -0.000005679 0.000075433 4 6 -0.000035556 0.000005682 0.000075491 5 6 0.000106778 -0.000008668 -0.000113286 6 6 0.000230716 0.000004954 -0.000307274 7 1 0.000009745 0.000000919 -0.000011316 8 1 -0.000015468 0.000001301 0.000016795 9 1 -0.000015474 -0.000001292 0.000016798 10 1 0.000009699 -0.000000930 -0.000011289 11 6 0.000347903 -0.000009267 -0.000472415 12 1 0.000029778 -0.000000808 -0.000042633 13 1 0.000036909 -0.000001031 -0.000048387 14 6 0.000348968 0.000008839 -0.000473604 15 1 0.000037013 0.000000987 -0.000048503 16 1 0.000029911 0.000000776 -0.000042782 17 16 -0.000593321 -0.000005699 0.001027408 18 8 -0.000795528 0.000003767 0.000616943 19 8 -0.000034712 0.000002965 0.000163819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027408 RMS 0.000248237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842253 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.79316 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825887 -0.744538 -0.866145 2 6 0 1.910518 -1.416541 -0.129914 3 6 0 2.872587 -0.728829 0.514359 4 6 0 2.872357 0.729459 0.514005 5 6 0 1.910065 1.416552 -0.130594 6 6 0 0.825636 0.743848 -0.866484 7 1 0 1.896658 -2.506709 -0.135517 8 1 0 3.674854 -1.228514 1.055801 9 1 0 3.674469 1.229661 1.055199 10 1 0 1.895854 2.506714 -0.136719 11 6 0 -0.112530 1.470724 -1.496967 12 1 0 -0.122297 2.550992 -1.501644 13 1 0 -0.925549 1.044659 -2.068513 14 6 0 -0.112014 -1.472015 -1.496330 15 1 0 -0.925150 -1.046471 -2.068094 16 1 0 -0.121419 -2.552286 -1.500517 17 16 0 -2.005768 -0.000451 0.688377 18 8 0 -1.651342 0.001536 2.047117 19 8 0 -3.156419 0.000494 -0.119660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473108 0.000000 3 C 2.468809 1.346704 0.000000 4 C 2.874982 2.438253 1.458288 0.000000 5 C 2.527209 2.833092 2.438252 1.346704 0.000000 6 C 1.488387 2.527209 2.874981 2.468810 1.473108 7 H 2.187604 1.090271 2.129702 3.441896 3.923287 8 H 3.470551 2.134047 1.089256 2.184308 3.393875 9 H 3.962757 3.393877 2.184310 1.089255 2.134047 10 H 3.499647 3.923288 3.441896 2.129703 1.090272 11 C 2.487157 3.781250 4.218340 3.674647 2.441475 12 H 3.487612 4.664257 4.877584 4.043362 2.701338 13 H 2.777489 4.225985 4.923650 4.603568 3.454640 14 C 1.343880 2.441476 3.674648 4.218341 3.781251 15 H 2.145222 3.454636 4.603561 4.923639 4.225971 16 H 2.137234 2.701340 4.043364 4.877586 4.664257 17 S 3.314887 4.244079 4.935500 4.935512 4.244097 18 O 3.896202 4.408770 4.832051 4.831580 4.407756 19 O 4.119596 5.261363 6.105965 6.105659 5.260665 6 7 8 9 10 6 C 0.000000 7 H 3.499646 0.000000 8 H 3.962756 2.492991 0.000000 9 H 3.470551 4.305680 2.458176 0.000000 10 H 2.187605 5.013423 4.305680 2.492991 0.000000 11 C 1.343880 4.659437 5.305355 4.573076 2.637642 12 H 2.137236 5.614519 5.936628 4.764325 2.436783 13 H 2.145230 4.930876 6.007693 5.563449 3.718837 14 C 2.487156 2.637644 4.573078 5.305357 4.659438 15 H 2.777474 3.718838 5.563444 6.007681 4.930861 16 H 3.487609 2.436788 4.764328 5.936630 5.614519 17 S 3.314879 4.710527 5.823454 5.823472 4.710553 18 O 3.895577 4.862458 5.555547 5.554859 4.860829 19 O 4.119113 5.640914 7.039778 7.039331 5.639760 11 12 13 14 15 11 C 0.000000 12 H 1.080323 0.000000 13 H 1.081294 1.798776 0.000000 14 C 2.942740 4.023024 2.706082 0.000000 15 H 2.706069 3.729233 2.091129 1.081293 0.000000 16 H 4.023022 5.103279 3.729244 1.080320 1.798780 17 S 3.244138 3.854026 3.139995 3.244188 3.140068 18 O 4.133641 4.629407 4.307354 4.134841 4.308206 19 O 3.650180 4.197716 3.140874 3.651289 3.141829 16 17 18 19 16 H 0.000000 17 S 3.854075 0.000000 18 O 4.631240 1.404207 0.000000 19 O 4.199367 1.406031 2.638216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533569 0.6048512 0.5970377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3838287160 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000366 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118258721023E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222519 -0.000005318 -0.000294627 2 6 0.000103406 0.000008263 -0.000109468 3 6 -0.000031807 -0.000005422 0.000067943 4 6 -0.000031908 0.000005420 0.000068016 5 6 0.000103073 -0.000008396 -0.000109226 6 6 0.000222236 0.000004931 -0.000294201 7 1 0.000009339 0.000000885 -0.000010788 8 1 -0.000014586 0.000001251 0.000015504 9 1 -0.000014595 -0.000001242 0.000015508 10 1 0.000009293 -0.000000895 -0.000010758 11 6 0.000335590 -0.000008787 -0.000451465 12 1 0.000028670 -0.000000733 -0.000040552 13 1 0.000035888 -0.000000855 -0.000046335 14 6 0.000336702 0.000008384 -0.000452706 15 1 0.000036001 0.000000811 -0.000046459 16 1 0.000028807 0.000000704 -0.000040704 17 16 -0.000575836 -0.000006114 0.000993309 18 8 -0.000775932 0.000003977 0.000592833 19 8 -0.000026861 0.000003136 0.000154175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993309 RMS 0.000239642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004970840 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03745 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831306 -0.744533 -0.873292 2 6 0 1.912936 -1.416535 -0.132641 3 6 0 2.872015 -0.728832 0.516080 4 6 0 2.871782 0.729461 0.515727 5 6 0 1.912475 1.416543 -0.133315 6 6 0 0.831047 0.743835 -0.873622 7 1 0 1.899333 -2.506701 -0.138653 8 1 0 3.671898 -1.228505 1.061038 9 1 0 3.671509 1.229656 1.060436 10 1 0 1.898515 2.506703 -0.139846 11 6 0 -0.104460 1.470640 -1.508064 12 1 0 -0.114079 2.550876 -1.513357 13 1 0 -0.915744 1.044204 -2.081772 14 6 0 -0.103918 -1.471943 -1.507460 15 1 0 -0.915315 -1.046028 -2.081392 16 1 0 -0.113161 -2.552181 -1.512278 17 16 0 -2.010996 -0.000510 0.697347 18 8 0 -1.665453 0.001613 2.058404 19 8 0 -3.157113 0.000554 -0.117096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473118 0.000000 3 C 2.468824 1.346702 0.000000 4 C 2.874991 2.438251 1.458293 0.000000 5 C 2.527200 2.833078 2.438249 1.346702 0.000000 6 C 1.488368 2.527199 2.874990 2.468825 1.473118 7 H 2.187605 1.090268 2.129696 3.441892 3.923270 8 H 3.470566 2.134050 1.089250 2.184304 3.393866 9 H 3.962761 3.393867 2.184305 1.089250 2.134050 10 H 3.499630 3.923271 3.441892 2.129697 1.090269 11 C 2.487083 3.781198 4.218321 3.674655 2.441493 12 H 3.487572 4.664281 4.877689 4.043526 2.701509 13 H 2.777082 4.225610 4.923373 4.603413 3.454554 14 C 1.343851 2.441495 3.674656 4.218323 3.781198 15 H 2.145015 3.454549 4.603405 4.923362 4.225595 16 H 2.137268 2.701511 4.043527 4.877691 4.664280 17 S 3.331540 4.253381 4.940355 4.940381 4.253430 18 O 3.922420 4.429073 4.847775 4.847279 4.428004 19 O 4.127284 5.264388 6.106005 6.105681 5.263650 6 7 8 9 10 6 C 0.000000 7 H 3.499628 0.000000 8 H 3.962760 2.492997 0.000000 9 H 3.470566 4.305669 2.458161 0.000000 10 H 2.187606 5.013404 4.305669 2.492997 0.000000 11 C 1.343851 4.659369 5.305332 4.573096 2.637680 12 H 2.137270 5.614510 5.936738 4.764526 2.437010 13 H 2.145023 4.930445 6.007405 5.563340 3.718875 14 C 2.487082 2.637682 4.573098 5.305334 4.659369 15 H 2.777066 3.718876 5.563334 6.007393 4.930429 16 H 3.487568 2.437016 4.764530 5.936740 5.614510 17 S 3.331546 4.719170 5.825421 5.825462 4.719246 18 O 3.921756 4.881229 5.567337 5.566614 4.879512 19 O 4.126768 5.643973 7.038038 7.037567 5.642754 11 12 13 14 15 11 C 0.000000 12 H 1.080292 0.000000 13 H 1.081282 1.798840 0.000000 14 C 2.942583 4.022836 2.705529 0.000000 15 H 2.705515 3.728587 2.090232 1.081280 0.000000 16 H 4.022833 5.103058 3.728599 1.080289 1.798844 17 S 3.265425 3.872348 3.164570 3.265461 3.164651 18 O 4.161061 4.654350 4.334756 4.162348 4.335685 19 O 3.662599 4.208769 3.157988 3.663790 3.159027 16 17 18 19 16 H 0.000000 17 S 3.872370 0.000000 18 O 4.656312 1.404236 0.000000 19 O 4.210538 1.406024 2.637774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5442236 0.6031955 0.5940644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0946442185 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119319797388E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214662 -0.000005261 -0.000282586 2 6 0.000100029 0.000008019 -0.000105839 3 6 -0.000028642 -0.000005185 0.000061301 4 6 -0.000028742 0.000005180 0.000061377 5 6 0.000099691 -0.000008148 -0.000105578 6 6 0.000214362 0.000004879 -0.000282126 7 1 0.000008974 0.000000854 -0.000010321 8 1 -0.000013808 0.000001207 0.000014350 9 1 -0.000013816 -0.000001199 0.000014354 10 1 0.000008927 -0.000000864 -0.000010290 11 6 0.000323910 -0.000008386 -0.000431924 12 1 0.000027620 -0.000000673 -0.000038628 13 1 0.000034890 -0.000000712 -0.000044381 14 6 0.000325070 0.000008007 -0.000433212 15 1 0.000035009 0.000000670 -0.000044506 16 1 0.000027765 0.000000646 -0.000038790 17 16 -0.000558890 -0.000006557 0.000961126 18 8 -0.000757405 0.000004205 0.000569958 19 8 -0.000019607 0.000003317 0.000145716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961126 RMS 0.000231568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005119134 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.28173 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836730 -0.744526 -0.880397 2 6 0 1.915367 -1.416529 -0.135374 3 6 0 2.871491 -0.728834 0.517698 4 6 0 2.871255 0.729464 0.517347 5 6 0 1.914897 1.416533 -0.136041 6 6 0 0.836461 0.743821 -0.880715 7 1 0 1.902005 -2.506693 -0.141768 8 1 0 3.669014 -1.228496 1.066103 9 1 0 3.668622 1.229650 1.065502 10 1 0 1.901173 2.506691 -0.142950 11 6 0 -0.096393 1.470562 -1.519069 12 1 0 -0.105876 2.550767 -1.524924 13 1 0 -0.905904 1.043782 -2.095000 14 6 0 -0.095821 -1.471876 -1.518500 15 1 0 -0.905441 -1.045619 -2.094662 16 1 0 -0.104915 -2.552084 -1.523897 17 16 0 -2.016246 -0.000576 0.706338 18 8 0 -1.679721 0.001697 2.069684 19 8 0 -3.157709 0.000620 -0.114606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473127 0.000000 3 C 2.468839 1.346700 0.000000 4 C 2.875000 2.438247 1.458297 0.000000 5 C 2.527189 2.833062 2.438246 1.346700 0.000000 6 C 1.488347 2.527189 2.874999 2.468840 1.473128 7 H 2.187605 1.090265 2.129690 3.441887 3.923251 8 H 3.470580 2.134053 1.089245 2.184299 3.393856 9 H 3.962765 3.393858 2.184300 1.089245 2.134053 10 H 3.499611 3.923252 3.441888 2.129692 1.090266 11 C 2.487014 3.781148 4.218305 3.674663 2.441510 12 H 3.487532 4.664302 4.877786 4.043677 2.701667 13 H 2.776703 4.225261 4.923115 4.603268 3.454472 14 C 1.343825 2.441512 3.674664 4.218307 3.781149 15 H 2.144821 3.454467 4.603259 4.923103 4.225245 16 H 2.137300 2.701670 4.043679 4.877788 4.664301 17 S 3.348233 4.262744 4.945293 4.945336 4.262826 18 O 3.948715 4.449529 4.863730 4.863207 4.448400 19 O 4.134878 5.267337 6.105994 6.105652 5.266555 6 7 8 9 10 6 C 0.000000 7 H 3.499610 0.000000 8 H 3.962764 2.493003 0.000000 9 H 3.470580 4.305659 2.458147 0.000000 10 H 2.187606 5.013384 4.305658 2.493003 0.000000 11 C 1.343824 4.659304 5.305311 4.573115 2.637714 12 H 2.137302 5.614500 5.936838 4.764713 2.437219 13 H 2.144830 4.930044 6.007137 5.563236 3.718908 14 C 2.487012 2.637717 4.573117 5.305313 4.659304 15 H 2.776686 3.718909 5.563230 6.007124 4.930027 16 H 3.487529 2.437225 4.764717 5.936841 5.614499 17 S 3.348254 4.727854 5.827470 5.827537 4.727986 18 O 3.948009 4.900133 5.579384 5.578622 4.898321 19 O 4.134327 5.646952 7.036260 7.035763 5.645660 11 12 13 14 15 11 C 0.000000 12 H 1.080263 0.000000 13 H 1.081270 1.798899 0.000000 14 C 2.942438 4.022661 2.705017 0.000000 15 H 2.705002 3.727989 2.089401 1.081269 0.000000 16 H 4.022658 5.102852 3.728001 1.080260 1.798903 17 S 3.286719 3.890681 3.189207 3.286741 3.189296 18 O 4.188513 4.679312 4.362262 4.189896 4.363274 19 O 3.674902 4.219708 3.175023 3.676183 3.176153 16 17 18 19 16 H 0.000000 17 S 3.890673 0.000000 18 O 4.681414 1.404267 0.000000 19 O 4.221605 1.406019 2.637342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352753 0.6015132 0.5910985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8074150788 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120343787053E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207241 -0.000005205 -0.000271298 2 6 0.000096902 0.000007799 -0.000102511 3 6 -0.000025884 -0.000004996 0.000055333 4 6 -0.000025987 0.000004985 0.000055417 5 6 0.000096555 -0.000007923 -0.000102229 6 6 0.000206931 0.000004830 -0.000270820 7 1 0.000008646 0.000000828 -0.000009914 8 1 -0.000013108 0.000001166 0.000013299 9 1 -0.000013116 -0.000001159 0.000013304 10 1 0.000008598 -0.000000837 -0.000009880 11 6 0.000312688 -0.000008059 -0.000413479 12 1 0.000026613 -0.000000624 -0.000036836 13 1 0.000033900 -0.000000591 -0.000042500 14 6 0.000313906 0.000007702 -0.000414826 15 1 0.000034025 0.000000554 -0.000042630 16 1 0.000026765 0.000000599 -0.000037005 17 16 -0.000542276 -0.000007014 0.000930415 18 8 -0.000739617 0.000004441 0.000548011 19 8 -0.000012783 0.000003505 0.000138147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930415 RMS 0.000223886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291518 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52601 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842158 -0.744520 -0.887461 2 6 0 1.917809 -1.416522 -0.138116 3 6 0 2.871011 -0.728835 0.519219 4 6 0 2.870772 0.729465 0.518870 5 6 0 1.917330 1.416522 -0.138776 6 6 0 0.841878 0.743806 -0.887768 7 1 0 1.904679 -2.506684 -0.144870 8 1 0 3.666196 -1.228488 1.071010 9 1 0 3.665800 1.229645 1.070409 10 1 0 1.903832 2.506678 -0.146041 11 6 0 -0.088330 1.470488 -1.529984 12 1 0 -0.097689 2.550665 -1.536352 13 1 0 -0.896038 1.043388 -2.108185 14 6 0 -0.087728 -1.471814 -1.529454 15 1 0 -0.895540 -1.045238 -2.107893 16 1 0 -0.096682 -2.551992 -1.535381 17 16 0 -2.021515 -0.000649 0.715348 18 8 0 -1.694148 0.001789 2.080956 19 8 0 -3.158206 0.000692 -0.112186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473136 0.000000 3 C 2.468854 1.346699 0.000000 4 C 2.875009 2.438243 1.458301 0.000000 5 C 2.527177 2.833044 2.438242 1.346698 0.000000 6 C 1.488326 2.527177 2.875007 2.468855 1.473137 7 H 2.187605 1.090262 2.129685 3.441882 3.923231 8 H 3.470594 2.134057 1.089240 2.184293 3.393846 9 H 3.962768 3.393848 2.184295 1.089240 2.134056 10 H 3.499591 3.923233 3.441882 2.129686 1.090264 11 C 2.486947 3.781101 4.218289 3.674671 2.441526 12 H 3.487494 4.664319 4.877876 4.043819 2.701815 13 H 2.776348 4.224934 4.922874 4.603132 3.454395 14 C 1.343800 2.441527 3.674672 4.218291 3.781101 15 H 2.144640 3.454389 4.603123 4.922861 4.224917 16 H 2.137330 2.701817 4.043821 4.877878 4.664318 17 S 3.364961 4.272163 4.950306 4.950368 4.272283 18 O 3.975088 4.470137 4.879910 4.879357 4.468943 19 O 4.142379 5.270209 6.105927 6.105565 5.269378 6 7 8 9 10 6 C 0.000000 7 H 3.499590 0.000000 8 H 3.962767 2.493008 0.000000 9 H 3.470595 4.305648 2.458133 0.000000 10 H 2.187606 5.013362 4.305647 2.493009 0.000000 11 C 1.343800 4.659241 5.305291 4.573132 2.637745 12 H 2.137332 5.614488 5.936932 4.764887 2.437414 13 H 2.144649 4.929669 6.006886 5.563139 3.718938 14 C 2.486946 2.637748 4.573135 5.305293 4.659242 15 H 2.776330 3.718939 5.563132 6.006872 4.929650 16 H 3.487490 2.437421 4.764891 5.936934 5.614487 17 S 3.364999 4.736579 5.829591 5.829686 4.736774 18 O 3.974335 4.919176 5.591678 5.590875 4.917260 19 O 4.141789 5.649850 7.034437 7.033912 5.648481 11 12 13 14 15 11 C 0.000000 12 H 1.080235 0.000000 13 H 1.081260 1.798954 0.000000 14 C 2.942302 4.022496 2.704540 0.000000 15 H 2.704523 3.727431 2.088626 1.081258 0.000000 16 H 4.022493 5.102657 3.727444 1.080232 1.798959 17 S 3.308015 3.909023 3.213884 3.308020 3.213981 18 O 4.215995 4.704292 4.389853 4.217481 4.390956 19 O 3.687084 4.230528 3.191963 3.688463 3.193192 16 17 18 19 16 H 0.000000 17 S 3.908979 0.000000 18 O 4.706548 1.404300 0.000000 19 O 4.232566 1.406017 2.636919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5265114 0.5998053 0.5881411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5222189007 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121332375687E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200134 -0.000005146 -0.000260600 2 6 0.000093940 0.000007596 -0.000099385 3 6 -0.000023447 -0.000004842 0.000049897 4 6 -0.000023551 0.000004824 0.000049994 5 6 0.000093584 -0.000007715 -0.000099081 6 6 0.000199814 0.000004772 -0.000260104 7 1 0.000008350 0.000000805 -0.000009552 8 1 -0.000012469 0.000001131 0.000012331 9 1 -0.000012478 -0.000001123 0.000012337 10 1 0.000008298 -0.000000813 -0.000009513 11 6 0.000301768 -0.000007771 -0.000395848 12 1 0.000025635 -0.000000585 -0.000035143 13 1 0.000032907 -0.000000494 -0.000040681 14 6 0.000303045 0.000007440 -0.000397263 15 1 0.000033039 0.000000456 -0.000040814 16 1 0.000025796 0.000000563 -0.000035321 17 16 -0.000525824 -0.000007515 0.000900780 18 8 -0.000722299 0.000004703 0.000526731 19 8 -0.000006244 0.000003712 0.000131235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900780 RMS 0.000216483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491011 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.77029 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847591 -0.744512 -0.894487 2 6 0 1.920266 -1.416515 -0.140872 3 6 0 2.870573 -0.728837 0.520649 4 6 0 2.870330 0.729467 0.520302 5 6 0 1.919777 1.416511 -0.141522 6 6 0 0.847300 0.743791 -0.894781 7 1 0 1.907358 -2.506674 -0.147966 8 1 0 3.663438 -1.228479 1.075766 9 1 0 3.663038 1.229640 1.075166 10 1 0 1.906494 2.506665 -0.149124 11 6 0 -0.080277 1.470418 -1.540808 12 1 0 -0.089524 2.550567 -1.547645 13 1 0 -0.886157 1.043018 -2.121315 14 6 0 -0.079641 -1.471754 -1.540319 15 1 0 -0.885619 -1.044881 -2.121072 16 1 0 -0.088466 -2.551906 -1.546735 17 16 0 -2.026797 -0.000730 0.724376 18 8 0 -1.708734 0.001890 2.092217 19 8 0 -3.158600 0.000772 -0.109832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473145 0.000000 3 C 2.468869 1.346698 0.000000 4 C 2.875016 2.438239 1.458304 0.000000 5 C 2.527164 2.833026 2.438237 1.346697 0.000000 6 C 1.488303 2.527164 2.875015 2.468870 1.473145 7 H 2.187605 1.090259 2.129680 3.441876 3.923210 8 H 3.470608 2.134061 1.089235 2.184288 3.393836 9 H 3.962771 3.393838 2.184289 1.089235 2.134060 10 H 3.499570 3.923212 3.441876 2.129681 1.090261 11 C 2.486882 3.781054 4.218275 3.674679 2.441540 12 H 3.487455 4.664333 4.877961 4.043952 2.701953 13 H 2.776014 4.224626 4.922648 4.603005 3.454322 14 C 1.343777 2.441542 3.674680 4.218277 3.781055 15 H 2.144470 3.454316 4.602994 4.922634 4.224608 16 H 2.137358 2.701956 4.043954 4.877963 4.664332 17 S 3.381721 4.281636 4.955389 4.955470 4.281798 18 O 4.001539 4.490902 4.896309 4.895724 4.489636 19 O 4.149783 5.273002 6.105798 6.105413 5.272119 6 7 8 9 10 6 C 0.000000 7 H 3.499568 0.000000 8 H 3.962769 2.493014 0.000000 9 H 3.470608 4.305637 2.458119 0.000000 10 H 2.187606 5.013339 4.305637 2.493015 0.000000 11 C 1.343777 4.659181 5.305272 4.573150 2.637774 12 H 2.137360 5.614475 5.937019 4.765050 2.437597 13 H 2.144480 4.929315 6.006650 5.563047 3.718965 14 C 2.486881 2.637777 4.573152 5.305274 4.659182 15 H 2.775995 3.718966 5.563039 6.006635 4.929296 16 H 3.487451 2.437604 4.765055 5.937022 5.614474 17 S 3.381777 4.745346 5.831776 5.831902 4.745610 18 O 4.000736 4.938364 5.604214 5.603364 4.936333 19 O 4.149152 5.652670 7.032560 7.032004 5.651215 11 12 13 14 15 11 C 0.000000 12 H 1.080210 0.000000 13 H 1.081250 1.799006 0.000000 14 C 2.942173 4.022340 2.704091 0.000000 15 H 2.704073 3.726906 2.087899 1.081248 0.000000 16 H 4.022337 5.102473 3.726920 1.080206 1.799011 17 S 3.329306 3.927369 3.238585 3.329290 3.238690 18 O 4.243503 4.729291 4.417515 4.245102 4.418717 19 O 3.699139 4.241226 3.208792 3.700624 3.210128 16 17 18 19 16 H 0.000000 17 S 3.927286 0.000000 18 O 4.731714 1.404336 0.000000 19 O 4.243416 1.406017 2.636500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5179309 0.5980729 0.5851933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2391291669 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122286756279E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193198 -0.000005082 -0.000250281 2 6 0.000091136 0.000007403 -0.000096464 3 6 -0.000021270 -0.000004695 0.000044907 4 6 -0.000021378 0.000004676 0.000045010 5 6 0.000090759 -0.000007521 -0.000096143 6 6 0.000192870 0.000004718 -0.000249746 7 1 0.000008065 0.000000783 -0.000009204 8 1 -0.000011881 0.000001096 0.000011432 9 1 -0.000011887 -0.000001092 0.000011440 10 1 0.000008012 -0.000000793 -0.000009167 11 6 0.000291036 -0.000007525 -0.000378857 12 1 0.000024680 -0.000000553 -0.000033528 13 1 0.000031898 -0.000000409 -0.000038895 14 6 0.000292384 0.000007214 -0.000380334 15 1 0.000032037 0.000000377 -0.000039038 16 1 0.000024843 0.000000532 -0.000033710 17 16 -0.000509409 -0.000008031 0.000871904 18 8 -0.000705236 0.000004979 0.000505854 19 8 0.000000143 0.000003923 0.000124822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871904 RMS 0.000209273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005716779 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01458 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853027 -0.744504 -0.901477 2 6 0 1.922736 -1.416507 -0.143642 3 6 0 2.870173 -0.728838 0.521990 4 6 0 2.869927 0.729468 0.521646 5 6 0 1.922236 1.416500 -0.144284 6 6 0 0.852724 0.743775 -0.901757 7 1 0 1.910045 -2.506664 -0.151063 8 1 0 3.660736 -1.228471 1.080380 9 1 0 3.660332 1.229635 1.079781 10 1 0 1.909164 2.506651 -0.152206 11 6 0 -0.072236 1.470350 -1.551540 12 1 0 -0.081382 2.550473 -1.558808 13 1 0 -0.876269 1.042669 -2.134379 14 6 0 -0.071563 -1.471697 -1.551096 15 1 0 -0.875689 -1.044543 -2.134190 16 1 0 -0.080269 -2.551822 -1.557964 17 16 0 -2.032089 -0.000820 0.733421 18 8 0 -1.723481 0.002001 2.103465 19 8 0 -3.158887 0.000859 -0.107542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473153 0.000000 3 C 2.468883 1.346697 0.000000 4 C 2.875023 2.438235 1.458306 0.000000 5 C 2.527150 2.833007 2.438233 1.346697 0.000000 6 C 1.488279 2.527149 2.875021 2.468884 1.473154 7 H 2.187605 1.090256 2.129675 3.441869 3.923189 8 H 3.470621 2.134064 1.089230 2.184282 3.393826 9 H 3.962773 3.393828 2.184284 1.089230 2.134063 10 H 3.499549 3.923191 3.441870 2.129677 1.090258 11 C 2.486820 3.781010 4.218261 3.674687 2.441555 12 H 3.487417 4.664345 4.878040 4.044078 2.702084 13 H 2.775698 4.224335 4.922435 4.602885 3.454253 14 C 1.343756 2.441557 3.674689 4.218264 3.781010 15 H 2.144309 3.454247 4.602874 4.922420 4.224316 16 H 2.137385 2.702087 4.044081 4.878043 4.664344 17 S 3.398507 4.291160 4.960533 4.960638 4.291369 18 O 4.028070 4.511825 4.912927 4.912307 4.510481 19 O 4.157084 5.275711 6.105599 6.105190 5.274771 6 7 8 9 10 6 C 0.000000 7 H 3.499547 0.000000 8 H 3.962771 2.493020 0.000000 9 H 3.470621 4.305626 2.458106 0.000000 10 H 2.187606 5.013316 4.305626 2.493021 0.000000 11 C 1.343756 4.659122 5.305254 4.573166 2.637801 12 H 2.137387 5.614460 5.937101 4.765205 2.437769 13 H 2.144321 4.928981 6.006427 5.562960 3.718990 14 C 2.486819 2.637805 4.573169 5.305256 4.659123 15 H 2.775677 3.718992 5.562952 6.006411 4.928960 16 H 3.487413 2.437777 4.765211 5.937104 5.614459 17 S 3.398584 4.754155 5.834018 5.834178 4.754495 18 O 4.027210 4.957702 5.616989 5.616089 4.955546 19 O 4.156408 5.655407 7.030623 7.030033 5.653859 11 12 13 14 15 11 C 0.000000 12 H 1.080186 0.000000 13 H 1.081241 1.799055 0.000000 14 C 2.942048 4.022190 2.703666 0.000000 15 H 2.703647 3.726410 2.087212 1.081239 0.000000 16 H 4.022186 5.102295 3.726424 1.080182 1.799061 17 S 3.350584 3.945715 3.263291 3.350546 3.263405 18 O 4.271033 4.754308 4.445232 4.272756 4.446541 19 O 3.711058 4.251793 3.225490 3.712659 3.226943 16 17 18 19 16 H 0.000000 17 S 3.945588 0.000000 18 O 4.756914 1.404374 0.000000 19 O 4.254150 1.406021 2.636085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095333 0.5963167 0.5822561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9582199024 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123207722263E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186413 -0.000004991 -0.000240273 2 6 0.000088363 0.000007217 -0.000093595 3 6 -0.000019264 -0.000004550 0.000040242 4 6 -0.000019374 0.000004522 0.000040360 5 6 0.000087982 -0.000007327 -0.000093249 6 6 0.000186064 0.000004625 -0.000239711 7 1 0.000007800 0.000000764 -0.000008898 8 1 -0.000011325 0.000001068 0.000010582 9 1 -0.000011333 -0.000001063 0.000010589 10 1 0.000007745 -0.000000770 -0.000008853 11 6 0.000280351 -0.000007290 -0.000362267 12 1 0.000023738 -0.000000524 -0.000031979 13 1 0.000030869 -0.000000340 -0.000037149 14 6 0.000281760 0.000007005 -0.000363809 15 1 0.000031016 0.000000305 -0.000037294 16 1 0.000023916 0.000000507 -0.000032175 17 16 -0.000492934 -0.000008580 0.000843504 18 8 -0.000688217 0.000005269 0.000485278 19 8 0.000006428 0.000004152 0.000118697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843504 RMS 0.000202179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962368 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25886 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858466 -0.744496 -0.908431 2 6 0 1.925222 -1.416500 -0.146431 3 6 0 2.869811 -0.728839 0.523245 4 6 0 2.869560 0.729469 0.522904 5 6 0 1.924710 1.416488 -0.147061 6 6 0 0.858149 0.743759 -0.908696 7 1 0 1.912741 -2.506654 -0.154166 8 1 0 3.658089 -1.228463 1.084853 9 1 0 3.657680 1.229630 1.084256 10 1 0 1.911842 2.506637 -0.155293 11 6 0 -0.064211 1.470284 -1.562178 12 1 0 -0.073266 2.550382 -1.569842 13 1 0 -0.866384 1.042336 -2.147365 14 6 0 -0.063499 -1.471642 -1.561783 15 1 0 -0.865758 -1.044223 -2.147234 16 1 0 -0.072093 -2.551742 -1.569071 17 16 0 -2.037388 -0.000919 0.742484 18 8 0 -1.738394 0.002123 2.114699 19 8 0 -3.159058 0.000954 -0.105317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473161 0.000000 3 C 2.468897 1.346697 0.000000 4 C 2.875030 2.438230 1.458308 0.000000 5 C 2.527136 2.832988 2.438228 1.346696 0.000000 6 C 1.488255 2.527135 2.875027 2.468898 1.473161 7 H 2.187605 1.090254 2.129670 3.441863 3.923167 8 H 3.470634 2.134068 1.089225 2.184276 3.393816 9 H 3.962774 3.393819 2.184278 1.089224 2.134067 10 H 3.499526 3.923170 3.441864 2.129672 1.090256 11 C 2.486758 3.780966 4.218248 3.674696 2.441569 12 H 3.487378 4.664354 4.878115 4.044198 2.702209 13 H 2.775398 4.224059 4.922233 4.602772 3.454188 14 C 1.343737 2.441571 3.674698 4.218252 3.780967 15 H 2.144158 3.454182 4.602760 4.922217 4.224039 16 H 2.137411 2.702212 4.044202 4.878118 4.664353 17 S 3.415318 4.300734 4.965736 4.965866 4.300995 18 O 4.054681 4.532911 4.929766 4.929106 4.531481 19 O 4.164275 5.278330 6.105322 6.104887 5.277327 6 7 8 9 10 6 C 0.000000 7 H 3.499524 0.000000 8 H 3.962772 2.493026 0.000000 9 H 3.470634 4.305615 2.458094 0.000000 10 H 2.187606 5.013292 4.305615 2.493027 0.000000 11 C 1.343736 4.659064 5.305236 4.573183 2.637828 12 H 2.137413 5.614444 5.937179 4.765353 2.437933 13 H 2.144170 4.928663 6.006216 5.562878 3.719014 14 C 2.486757 2.637832 4.573186 5.305239 4.659065 15 H 2.775376 3.719016 5.562870 6.006199 4.928640 16 H 3.487374 2.437942 4.765359 5.937182 5.614443 17 S 3.415418 4.763004 5.836312 5.836511 4.763429 18 O 4.053761 4.977199 5.630005 5.629050 4.974904 19 O 4.163548 5.658060 7.028618 7.027991 5.656410 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 H 1.081233 1.799102 0.000000 14 C 2.941926 4.022044 2.703261 0.000000 15 H 2.703241 3.725937 2.086559 1.081231 0.000000 16 H 4.022040 5.102124 3.725952 1.080159 1.799108 17 S 3.371844 3.964059 3.287987 3.371781 3.288110 18 O 4.298582 4.779343 4.472990 4.300440 4.474417 19 O 3.722828 4.262221 3.242035 3.724556 3.243616 16 17 18 19 16 H 0.000000 17 S 3.963883 0.000000 18 O 4.782149 1.404415 0.000000 19 O 4.264761 1.406028 2.635671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013181 0.5945376 0.5793303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6795620743 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124095753133E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179636 -0.000004917 -0.000230426 2 6 0.000085672 0.000007041 -0.000090813 3 6 -0.000017406 -0.000004444 0.000035851 4 6 -0.000017517 0.000004412 0.000035979 5 6 0.000085266 -0.000007150 -0.000090441 6 6 0.000179275 0.000004556 -0.000229827 7 1 0.000007542 0.000000745 -0.000008593 8 1 -0.000010792 0.000001038 0.000009773 9 1 -0.000010800 -0.000001035 0.000009783 10 1 0.000007485 -0.000000752 -0.000008547 11 6 0.000269678 -0.000007068 -0.000345987 12 1 0.000022795 -0.000000502 -0.000030463 13 1 0.000029812 -0.000000278 -0.000035418 14 6 0.000271164 0.000006805 -0.000347606 15 1 0.000029967 0.000000247 -0.000035571 16 1 0.000022979 0.000000486 -0.000030667 17 16 -0.000476333 -0.000009152 0.000815374 18 8 -0.000671118 0.000005578 0.000464823 19 8 0.000012696 0.000004389 0.000112778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815374 RMS 0.000195149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006240693 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.50314 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863906 -0.744487 -0.915349 2 6 0 1.927723 -1.416492 -0.149239 3 6 0 2.869487 -0.728840 0.524414 4 6 0 2.869232 0.729470 0.524077 5 6 0 1.927199 1.416477 -0.149857 6 6 0 0.863575 0.743743 -0.915597 7 1 0 1.915451 -2.506644 -0.157279 8 1 0 3.655497 -1.228456 1.089190 9 1 0 3.655083 1.229625 1.088594 10 1 0 1.914531 2.506623 -0.158388 11 6 0 -0.056208 1.470219 -1.572719 12 1 0 -0.065182 2.550293 -1.580749 13 1 0 -0.856512 1.042019 -2.160262 14 6 0 -0.055452 -1.471588 -1.572377 15 1 0 -0.855835 -1.043917 -2.160193 16 1 0 -0.063944 -2.551664 -1.580057 17 16 0 -2.042691 -0.001030 0.751564 18 8 0 -1.753477 0.002257 2.125919 19 8 0 -3.159106 0.001059 -0.103161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473168 0.000000 3 C 2.468910 1.346697 0.000000 4 C 2.875035 2.438225 1.458309 0.000000 5 C 2.527120 2.832969 2.438223 1.346696 0.000000 6 C 1.488230 2.527119 2.875033 2.468911 1.473168 7 H 2.187605 1.090251 2.129666 3.441856 3.923145 8 H 3.470646 2.134072 1.089220 2.184270 3.393806 9 H 3.962775 3.393809 2.184272 1.089219 2.134071 10 H 3.499503 3.923148 3.441857 2.129668 1.090254 11 C 2.486698 3.780923 4.218236 3.674705 2.441583 12 H 3.487340 4.664362 4.878186 4.044314 2.702328 13 H 2.775112 4.223796 4.922041 4.602665 3.454127 14 C 1.343719 2.441586 3.674707 4.218240 3.780924 15 H 2.144016 3.454120 4.602653 4.922025 4.223774 16 H 2.137435 2.702331 4.044317 4.878190 4.664361 17 S 3.432147 4.310356 4.970995 4.971153 4.310674 18 O 4.081376 4.554166 4.946829 4.946127 4.552642 19 O 4.171344 5.280852 6.104959 6.104495 5.279781 6 7 8 9 10 6 C 0.000000 7 H 3.499501 0.000000 8 H 3.962772 2.493032 0.000000 9 H 3.470646 4.305605 2.458081 0.000000 10 H 2.187606 5.013268 4.305604 2.493033 0.000000 11 C 1.343718 4.659007 5.305219 4.573200 2.637855 12 H 2.137438 5.614427 5.937252 4.765494 2.438090 13 H 2.144028 4.928359 6.006015 5.562801 3.719038 14 C 2.486697 2.637859 4.573203 5.305223 4.659009 15 H 2.775089 3.719041 5.562792 6.005997 4.928335 16 H 3.487335 2.438099 4.765500 5.937256 5.614426 17 S 3.432272 4.771895 5.838656 5.838898 4.772414 18 O 4.080390 4.996860 5.643267 5.642251 4.994415 19 O 4.170563 5.660621 7.026536 7.025869 5.658859 11 12 13 14 15 11 C 0.000000 12 H 1.080141 0.000000 13 H 1.081226 1.799147 0.000000 14 C 2.941807 4.021902 2.702873 0.000000 15 H 2.702852 3.725484 2.085936 1.081223 0.000000 16 H 4.021897 5.101957 3.725501 1.080137 1.799153 17 S 3.393078 3.982396 3.312658 3.392988 3.312789 18 O 4.326147 4.804395 4.500777 4.328152 4.502332 19 O 3.734435 4.272497 3.258405 3.736302 3.260124 16 17 18 19 16 H 0.000000 17 S 3.982164 0.000000 18 O 4.807421 1.404459 0.000000 19 O 4.275236 1.406037 2.635259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932854 0.5927363 0.5764168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4032271842 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124951091901E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172857 -0.000004824 -0.000220677 2 6 0.000082986 0.000006865 -0.000088048 3 6 -0.000015628 -0.000004332 0.000031672 4 6 -0.000015744 0.000004294 0.000031816 5 6 0.000082564 -0.000006969 -0.000087651 6 6 0.000172480 0.000004463 -0.000220046 7 1 0.000007291 0.000000727 -0.000008304 8 1 -0.000010274 0.000001010 0.000008994 9 1 -0.000010281 -0.000001008 0.000009004 10 1 0.000007231 -0.000000733 -0.000008254 11 6 0.000258929 -0.000006847 -0.000329890 12 1 0.000021853 -0.000000481 -0.000028984 13 1 0.000028724 -0.000000225 -0.000033704 14 6 0.000260497 0.000006608 -0.000331591 15 1 0.000028889 0.000000196 -0.000033864 16 1 0.000022046 0.000000467 -0.000029198 17 16 -0.000459587 -0.000009751 0.000787361 18 8 -0.000653831 0.000005905 0.000444380 19 8 0.000018998 0.000004636 0.000106982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787361 RMS 0.000188142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006551864 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74743 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869345 -0.744478 -0.922230 2 6 0 1.930242 -1.416484 -0.152069 3 6 0 2.869201 -0.728840 0.525496 4 6 0 2.868941 0.729470 0.525163 5 6 0 1.929704 1.416465 -0.152674 6 6 0 0.868998 0.743726 -0.922460 7 1 0 1.918175 -2.506634 -0.160406 8 1 0 3.652961 -1.228448 1.093387 9 1 0 3.652543 1.229620 1.092795 10 1 0 1.917232 2.506609 -0.161494 11 6 0 -0.048231 1.470155 -1.583159 12 1 0 -0.057132 2.550206 -1.591528 13 1 0 -0.846663 1.041714 -2.173057 14 6 0 -0.047426 -1.471535 -1.582877 15 1 0 -0.845930 -1.043624 -2.173057 16 1 0 -0.055823 -2.551588 -1.590923 17 16 0 -2.047995 -0.001152 0.760663 18 8 0 -1.768737 0.002405 2.137122 19 8 0 -3.159019 0.001174 -0.101077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473174 0.000000 3 C 2.468923 1.346697 0.000000 4 C 2.875040 2.438220 1.458310 0.000000 5 C 2.527104 2.832949 2.438217 1.346696 0.000000 6 C 1.488205 2.527103 2.875037 2.468924 1.473175 7 H 2.187605 1.090249 2.129663 3.441850 3.923124 8 H 3.470657 2.134076 1.089214 2.184264 3.393796 9 H 3.962774 3.393799 2.184266 1.089214 2.134075 10 H 3.499480 3.923126 3.441851 2.129665 1.090251 11 C 2.486639 3.780881 4.218224 3.674715 2.441597 12 H 3.487301 4.664368 4.878255 4.044425 2.702442 13 H 2.774839 4.223545 4.921859 4.602564 3.454070 14 C 1.343702 2.441600 3.674717 4.218229 3.780882 15 H 2.143881 3.454063 4.602551 4.921841 4.223521 16 H 2.137459 2.702446 4.044428 4.878258 4.664367 17 S 3.448990 4.320025 4.976309 4.976498 4.320407 18 O 4.108156 4.575597 4.964124 4.963375 4.573970 19 O 4.178278 5.283269 6.104503 6.104007 5.282123 6 7 8 9 10 6 C 0.000000 7 H 3.499477 0.000000 8 H 3.962772 2.493038 0.000000 9 H 3.470657 4.305594 2.458069 0.000000 10 H 2.187606 5.013244 4.305594 2.493039 0.000000 11 C 1.343701 4.658951 5.305203 4.573217 2.637881 12 H 2.137461 5.614409 5.937322 4.765630 2.438240 13 H 2.143894 4.928069 6.005823 5.562728 3.719062 14 C 2.486637 2.637886 4.573221 5.305207 4.658953 15 H 2.774814 3.719064 5.562719 6.005804 4.928043 16 H 3.487296 2.438250 4.765637 5.937327 5.614407 17 S 3.449144 4.780828 5.841050 5.841339 4.781450 18 O 4.107097 5.016695 5.656783 5.655701 5.014085 19 O 4.177437 5.663084 7.024371 7.023659 5.661200 11 12 13 14 15 11 C 0.000000 12 H 1.080121 0.000000 13 H 1.081219 1.799190 0.000000 14 C 2.941690 4.021762 2.702501 0.000000 15 H 2.702478 3.725050 2.085338 1.081217 0.000000 16 H 4.021758 5.101795 3.725067 1.080116 1.799196 17 S 3.414279 4.000721 3.337286 3.414159 3.337427 18 O 4.353725 4.829463 4.528579 4.355892 4.530275 19 O 3.745862 4.282606 3.274571 3.747881 3.276444 16 17 18 19 16 H 0.000000 17 S 4.000429 0.000000 18 O 4.832729 1.404506 0.000000 19 O 4.285564 1.406050 2.634847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854355 0.5909133 0.5735166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1292885976 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125773815045E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166030 -0.000004730 -0.000210979 2 6 0.000080304 0.000006687 -0.000085284 3 6 -0.000013901 -0.000004223 0.000027667 4 6 -0.000014018 0.000004179 0.000027822 5 6 0.000079862 -0.000006789 -0.000084858 6 6 0.000165637 0.000004369 -0.000210307 7 1 0.000007044 0.000000708 -0.000008018 8 1 -0.000009761 0.000000982 0.000008241 9 1 -0.000009769 -0.000000981 0.000008252 10 1 0.000006981 -0.000000714 -0.000007966 11 6 0.000248072 -0.000006626 -0.000313907 12 1 0.000020906 -0.000000461 -0.000027527 13 1 0.000027606 -0.000000177 -0.000032000 14 6 0.000249727 0.000006408 -0.000315693 15 1 0.000027780 0.000000150 -0.000032168 16 1 0.000021111 0.000000450 -0.000027753 17 16 -0.000442693 -0.000010372 0.000759351 18 8 -0.000636284 0.000006248 0.000423870 19 8 0.000025367 0.000004892 0.000101260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759351 RMS 0.000181130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006903204 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.99171 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874781 -0.744469 -0.929073 2 6 0 1.932778 -1.416476 -0.154922 3 6 0 2.868956 -0.728841 0.526490 4 6 0 2.868691 0.729470 0.526161 5 6 0 1.932226 1.416453 -0.155512 6 6 0 0.874417 0.743709 -0.929282 7 1 0 1.920915 -2.506624 -0.163550 8 1 0 3.650486 -1.228441 1.097443 9 1 0 3.650062 1.229615 1.096854 10 1 0 1.919948 2.506595 -0.164615 11 6 0 -0.040284 1.470092 -1.593495 12 1 0 -0.049123 2.550122 -1.602177 13 1 0 -0.836847 1.041420 -2.185738 14 6 0 -0.039428 -1.471482 -1.593277 15 1 0 -0.836053 -1.043342 -2.185814 16 1 0 -0.047734 -2.551513 -1.601667 17 16 0 -2.053299 -0.001287 0.769781 18 8 0 -1.784183 0.002568 2.148308 19 8 0 -3.158788 0.001300 -0.099072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473181 0.000000 3 C 2.468935 1.346697 0.000000 4 C 2.875045 2.438215 1.458311 0.000000 5 C 2.527087 2.832930 2.438212 1.346697 0.000000 6 C 1.488178 2.527086 2.875041 2.468936 1.473181 7 H 2.187604 1.090246 2.129659 3.441843 3.923102 8 H 3.470668 2.134080 1.089209 2.184258 3.393786 9 H 3.962774 3.393790 2.184260 1.089209 2.134079 10 H 3.499456 3.923105 3.441844 2.129662 1.090249 11 C 2.486580 3.780839 4.218213 3.674725 2.441612 12 H 3.487262 4.664373 4.878320 4.044531 2.702552 13 H 2.774577 4.223303 4.921685 4.602469 3.454016 14 C 1.343686 2.441615 3.674727 4.218218 3.780840 15 H 2.143752 3.454008 4.602455 4.921666 4.223279 16 H 2.137481 2.702556 4.044535 4.878324 4.664372 17 S 3.465844 4.329740 4.981678 4.981901 4.330192 18 O 4.135024 4.597211 4.981662 4.980862 4.595471 19 O 4.185062 5.285570 6.103943 6.103413 5.284341 6 7 8 9 10 6 C 0.000000 7 H 3.499453 0.000000 8 H 3.962771 2.493045 0.000000 9 H 3.470668 4.305584 2.458056 0.000000 10 H 2.187606 5.013219 4.305583 2.493046 0.000000 11 C 1.343685 4.658896 5.305187 4.573233 2.637906 12 H 2.137484 5.614390 5.937389 4.765761 2.438385 13 H 2.143767 4.927790 6.005639 5.562659 3.719085 14 C 2.486579 2.637912 4.573238 5.305192 4.658898 15 H 2.774550 3.719088 5.562649 6.005620 4.927762 16 H 3.487256 2.438396 4.765768 5.937394 5.614388 17 S 3.466029 4.789801 5.843495 5.843836 4.790539 18 O 4.133885 5.036713 5.670566 5.669411 5.033921 19 O 4.184156 5.665441 7.022116 7.021355 5.663423 11 12 13 14 15 11 C 0.000000 12 H 1.080101 0.000000 13 H 1.081213 1.799231 0.000000 14 C 2.941574 4.021626 2.702141 0.000000 15 H 2.702117 3.724630 2.084763 1.081210 0.000000 16 H 4.021620 5.101635 3.724649 1.080096 1.799237 17 S 3.435441 4.019029 3.361858 3.435287 3.362009 18 O 4.381312 4.854545 4.556382 4.383657 4.558233 19 O 3.757088 4.292532 3.290507 3.759274 3.292547 16 17 18 19 16 H 0.000000 17 S 4.018670 0.000000 18 O 4.858075 1.404555 0.000000 19 O 4.295731 1.406065 2.634436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777693 0.5890691 0.5706302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8578222790 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126563892620E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159134 -0.000004625 -0.000201289 2 6 0.000077611 0.000006505 -0.000082501 3 6 -0.000012188 -0.000004116 0.000023805 4 6 -0.000012310 0.000004064 0.000023974 5 6 0.000077147 -0.000006604 -0.000082046 6 6 0.000158722 0.000004262 -0.000200576 7 1 0.000006798 0.000000689 -0.000007737 8 1 -0.000009248 0.000000954 0.000007506 9 1 -0.000009256 -0.000000954 0.000007519 10 1 0.000006732 -0.000000695 -0.000007680 11 6 0.000237087 -0.000006396 -0.000297998 12 1 0.000019952 -0.000000443 -0.000026088 13 1 0.000026456 -0.000000134 -0.000030306 14 6 0.000238838 0.000006200 -0.000299877 15 1 0.000026641 0.000000109 -0.000030481 16 1 0.000020168 0.000000434 -0.000026325 17 16 -0.000425666 -0.000011021 0.000731273 18 8 -0.000618432 0.000006611 0.000403240 19 8 0.000031813 0.000005159 0.000095586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731273 RMS 0.000174101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007300751 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23599 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880211 -0.744460 -0.935875 2 6 0 1.935333 -1.416469 -0.157800 3 6 0 2.868755 -0.728842 0.527392 4 6 0 2.868484 0.729470 0.527069 5 6 0 1.934765 1.416441 -0.158374 6 6 0 0.879828 0.743692 -0.936061 7 1 0 1.923673 -2.506614 -0.166714 8 1 0 3.648076 -1.228434 1.101354 9 1 0 3.647646 1.229610 1.100768 10 1 0 1.922680 2.506581 -0.167753 11 6 0 -0.032376 1.470029 -1.603720 12 1 0 -0.041158 2.550039 -1.612693 13 1 0 -0.827074 1.041138 -2.198293 14 6 0 -0.031461 -1.471430 -1.603572 15 1 0 -0.826213 -1.043070 -2.198451 16 1 0 -0.039683 -2.551441 -1.612287 17 16 0 -2.058601 -0.001437 0.778921 18 8 0 -1.799824 0.002747 2.159476 19 8 0 -3.158397 0.001439 -0.097153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473187 0.000000 3 C 2.468947 1.346698 0.000000 4 C 2.875048 2.438210 1.458311 0.000000 5 C 2.527070 2.832910 2.438207 1.346697 0.000000 6 C 1.488152 2.527069 2.875044 2.468948 1.473187 7 H 2.187603 1.090244 2.129656 3.441837 3.923080 8 H 3.470678 2.134084 1.089204 2.184251 3.393776 9 H 3.962772 3.393780 2.184254 1.089204 2.134082 10 H 3.499431 3.923083 3.441837 2.129659 1.090247 11 C 2.486522 3.780798 4.218202 3.674735 2.441626 12 H 3.487223 4.664377 4.878382 4.044635 2.702658 13 H 2.774325 4.223072 4.921518 4.602378 3.453966 14 C 1.343671 2.441630 3.674738 4.218207 3.780800 15 H 2.143630 3.453957 4.602363 4.921498 4.223045 16 H 2.137503 2.702662 4.044639 4.878387 4.664375 17 S 3.482703 4.339501 4.987105 4.987366 4.340031 18 O 4.161983 4.619019 4.999455 4.998598 4.617154 19 O 4.191679 5.287743 6.103272 6.102703 5.286424 6 7 8 9 10 6 C 0.000000 7 H 3.499428 0.000000 8 H 3.962769 2.493051 0.000000 9 H 3.470678 4.305573 2.458044 0.000000 10 H 2.187605 5.013195 4.305573 2.493052 0.000000 11 C 1.343670 4.658841 5.305172 4.573250 2.637932 12 H 2.137506 5.614370 5.937453 4.765887 2.438524 13 H 2.143646 4.927521 6.005464 5.562594 3.719108 14 C 2.486521 2.637938 4.573255 5.305177 4.658843 15 H 2.774297 3.719112 5.562583 6.005443 4.927492 16 H 3.487217 2.438536 4.765896 5.937458 5.614368 17 S 3.482922 4.798817 5.845994 5.846393 4.799681 18 O 4.160756 5.056924 5.684632 5.683396 5.053930 19 O 4.190700 5.667681 7.019764 7.018949 5.665515 11 12 13 14 15 11 C 0.000000 12 H 1.080083 0.000000 13 H 1.081208 1.799271 0.000000 14 C 2.941460 4.021491 2.701794 0.000000 15 H 2.701768 3.724226 2.084208 1.081205 0.000000 16 H 4.021486 5.101480 3.724246 1.080077 1.799277 17 S 3.456555 4.037315 3.386358 3.456363 3.386520 18 O 4.408904 4.879637 4.584173 4.411444 4.586194 19 O 3.768091 4.302255 3.306180 3.770461 3.308404 16 17 18 19 16 H 0.000000 17 S 4.036883 0.000000 18 O 4.883459 1.404605 0.000000 19 O 4.305718 1.406082 2.634027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702881 0.5872041 0.5677586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5889084056 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127321241525E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152158 -0.000004516 -0.000191589 2 6 0.000074905 0.000006316 -0.000079693 3 6 -0.000010469 -0.000004004 0.000020066 4 6 -0.000010595 0.000003944 0.000020251 5 6 0.000074413 -0.000006412 -0.000079205 6 6 0.000151727 0.000004149 -0.000190832 7 1 0.000006552 0.000000670 -0.000007455 8 1 -0.000008730 0.000000924 0.000006791 9 1 -0.000008738 -0.000000926 0.000006805 10 1 0.000006483 -0.000000676 -0.000007394 11 6 0.000225970 -0.000006157 -0.000282140 12 1 0.000018991 -0.000000425 -0.000024662 13 1 0.000025275 -0.000000094 -0.000028618 14 6 0.000227825 0.000005984 -0.000284121 15 1 0.000025473 0.000000071 -0.000028803 16 1 0.000019220 0.000000418 -0.000024912 17 16 -0.000408544 -0.000011694 0.000703088 18 8 -0.000600258 0.000006991 0.000382462 19 8 0.000038341 0.000005435 0.000089961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703088 RMS 0.000167047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007752806 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.48027 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885633 -0.744451 -0.942632 2 6 0 1.937909 -1.416462 -0.160705 3 6 0 2.868602 -0.728842 0.528199 4 6 0 2.868325 0.729469 0.527881 5 6 0 1.937323 1.416430 -0.161260 6 6 0 0.885229 0.743675 -0.942794 7 1 0 1.926451 -2.506604 -0.169899 8 1 0 3.645739 -1.228427 1.105111 9 1 0 3.645303 1.229605 1.104530 10 1 0 1.925429 2.506567 -0.170909 11 6 0 -0.024511 1.469967 -1.613827 12 1 0 -0.033245 2.549957 -1.623070 13 1 0 -0.817358 1.040864 -2.210707 14 6 0 -0.023532 -1.471379 -1.613757 15 1 0 -0.816422 -1.042808 -2.210956 16 1 0 -0.031675 -2.551370 -1.622779 17 16 0 -2.063898 -0.001603 0.788082 18 8 0 -1.815670 0.002946 2.170625 19 8 0 -3.157834 0.001593 -0.095329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473192 0.000000 3 C 2.468958 1.346699 0.000000 4 C 2.875051 2.438205 1.458312 0.000000 5 C 2.527053 2.832891 2.438201 1.346698 0.000000 6 C 1.488125 2.527051 2.875047 2.468959 1.473193 7 H 2.187602 1.090241 2.129654 3.441830 3.923058 8 H 3.470688 2.134088 1.089199 2.184244 3.393766 9 H 3.962770 3.393771 2.184247 1.089199 2.134086 10 H 3.499407 3.923061 3.441831 2.129657 1.090245 11 C 2.486465 3.780757 4.218191 3.674745 2.441640 12 H 3.487184 4.664380 4.878442 4.044735 2.702760 13 H 2.774083 4.222849 4.921358 4.602292 3.453918 14 C 1.343657 2.441645 3.674748 4.218197 3.780759 15 H 2.143514 3.453909 4.602276 4.921337 4.222821 16 H 2.137524 2.702765 4.044740 4.878447 4.664378 17 S 3.499561 4.349308 4.992592 4.992895 4.349924 18 O 4.189035 4.641031 5.017518 5.016598 4.639028 19 O 4.198110 5.289777 6.102479 6.101868 5.288358 6 7 8 9 10 6 C 0.000000 7 H 3.499403 0.000000 8 H 3.962766 2.493058 0.000000 9 H 3.470688 4.305563 2.458032 0.000000 10 H 2.187604 5.013171 4.305563 2.493059 0.000000 11 C 1.343656 4.658787 5.305156 4.573267 2.637957 12 H 2.137528 5.614350 5.937515 4.766010 2.438659 13 H 2.143531 4.927262 6.005295 5.562532 3.719132 14 C 2.486464 2.637963 4.573272 5.305163 4.658789 15 H 2.774053 3.719135 5.562521 6.005272 4.927231 16 H 3.487178 2.438672 4.766019 5.937520 5.614348 17 S 3.499817 4.807873 5.848552 5.849016 4.808878 18 O 4.187710 5.077338 5.698999 5.697673 5.074122 19 O 4.197051 5.669794 7.017307 7.016434 5.667466 11 12 13 14 15 11 C 0.000000 12 H 1.080065 0.000000 13 H 1.081204 1.799309 0.000000 14 C 2.941347 4.021359 2.701458 0.000000 15 H 2.701431 3.723834 2.083672 1.081201 0.000000 16 H 4.021353 5.101327 3.723856 1.080059 1.799316 17 S 3.477612 4.055572 3.410767 3.477379 3.410943 18 O 4.436494 4.904735 4.611938 4.439250 4.614147 19 O 3.778845 4.311753 3.321556 3.781417 3.323983 16 17 18 19 16 H 0.000000 17 S 4.055058 0.000000 18 O 4.908879 1.404658 0.000000 19 O 4.315506 1.406101 2.633620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629939 0.5853185 0.5649024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3226340677 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000377 0.000000 -0.000483 Rot= 1.000000 -0.000001 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128045766978E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145109 -0.000004398 -0.000181881 2 6 0.000072182 0.000006117 -0.000076851 3 6 -0.000008725 -0.000003888 0.000016441 4 6 -0.000008858 0.000003821 0.000016643 5 6 0.000071665 -0.000006212 -0.000076328 6 6 0.000144655 0.000004025 -0.000181073 7 1 0.000006307 0.000000650 -0.000007173 8 1 -0.000008204 0.000000894 0.000006093 9 1 -0.000008212 -0.000000896 0.000006109 10 1 0.000006234 -0.000000655 -0.000007108 11 6 0.000214725 -0.000005907 -0.000266331 12 1 0.000018023 -0.000000407 -0.000023248 13 1 0.000024068 -0.000000058 -0.000026941 14 6 0.000216692 0.000005756 -0.000268418 15 1 0.000024277 0.000000037 -0.000027134 16 1 0.000018266 0.000000402 -0.000023513 17 16 -0.000391379 -0.000012393 0.000674793 18 8 -0.000581761 0.000007391 0.000361522 19 8 0.000044938 0.000005722 0.000084399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674793 RMS 0.000159973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008270546 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72456 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891043 -0.744441 -0.949343 2 6 0 1.940507 -1.416454 -0.163637 3 6 0 2.868503 -0.728843 0.528904 4 6 0 2.868220 0.729469 0.528594 5 6 0 1.939901 1.416418 -0.164171 6 6 0 0.890615 0.743657 -0.949477 7 1 0 1.929251 -2.506594 -0.173107 8 1 0 3.643483 -1.228420 1.108707 9 1 0 3.643040 1.229599 1.108132 10 1 0 1.928196 2.506553 -0.174084 11 6 0 -0.016697 1.469906 -1.623808 12 1 0 -0.025390 2.549878 -1.633301 13 1 0 -0.807709 1.040600 -2.222966 14 6 0 -0.015648 -1.471329 -1.623825 15 1 0 -0.806691 -1.042555 -2.223316 16 1 0 -0.023714 -2.551300 -1.633139 17 16 0 -2.069191 -0.001788 0.797266 18 8 0 -1.831734 0.003166 2.181754 19 8 0 -3.157081 0.001762 -0.093609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473197 0.000000 3 C 2.468969 1.346700 0.000000 4 C 2.875054 2.438200 1.458311 0.000000 5 C 2.527036 2.832872 2.438196 1.346699 0.000000 6 C 1.488098 2.527034 2.875049 2.468970 1.473198 7 H 2.187601 1.090239 2.129651 3.441823 3.923036 8 H 3.470697 2.134091 1.089194 2.184237 3.393756 9 H 3.962768 3.393761 2.184241 1.089193 2.134090 10 H 3.499382 3.923040 3.441824 2.129655 1.090243 11 C 2.486409 3.780717 4.218181 3.674755 2.441654 12 H 3.487146 4.664382 4.878500 4.044831 2.702859 13 H 2.773850 4.222635 4.921205 4.602210 3.453873 14 C 1.343644 2.441659 3.674759 4.218188 3.780720 15 H 2.143403 3.453863 4.602193 4.921183 4.222604 16 H 2.137545 2.702865 4.044837 4.878505 4.664380 17 S 3.516413 4.359162 4.998145 4.998494 4.359872 18 O 4.216182 4.663259 5.035869 5.034880 4.661102 19 O 4.204332 5.291658 6.101555 6.100897 5.290129 6 7 8 9 10 6 C 0.000000 7 H 3.499378 0.000000 8 H 3.962763 2.493065 0.000000 9 H 3.470697 4.305553 2.458019 0.000000 10 H 2.187603 5.013147 4.305553 2.493066 0.000000 11 C 1.343643 4.658734 5.305141 4.573283 2.637981 12 H 2.137549 5.614329 5.937574 4.766128 2.438789 13 H 2.143421 4.927013 6.005132 5.562473 3.719155 14 C 2.486408 2.637988 4.573289 5.305148 4.658736 15 H 2.773818 3.719159 5.562461 6.005109 4.926979 16 H 3.487139 2.438804 4.766138 5.937580 5.614327 17 S 3.516710 4.816971 5.851177 5.851712 4.818132 18 O 4.214750 5.097967 5.713688 5.712263 5.094506 19 O 4.203185 5.671767 7.014741 7.013802 5.669259 11 12 13 14 15 11 C 0.000000 12 H 1.080048 0.000000 13 H 1.081201 1.799346 0.000000 14 C 2.941236 4.021230 2.701133 0.000000 15 H 2.701104 3.723455 2.083155 1.081197 0.000000 16 H 4.021224 5.101178 3.723479 1.080041 1.799354 17 S 3.498601 4.073791 3.435070 3.498324 3.435261 18 O 4.464077 4.929834 4.639660 4.467072 4.642078 19 O 3.789323 4.320999 3.336599 3.792118 3.339249 16 17 18 19 16 H 0.000000 17 S 4.073188 0.000000 18 O 4.934334 1.404712 0.000000 19 O 4.325075 1.406121 2.633216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558891 0.5834127 0.5620624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0590913213 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 -0.000001 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128737408634E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137992 -0.000004272 -0.000172166 2 6 0.000069448 0.000005905 -0.000073978 3 6 -0.000006945 -0.000003768 0.000012926 4 6 -0.000007081 0.000003691 0.000013145 5 6 0.000068898 -0.000005998 -0.000073414 6 6 0.000137513 0.000003889 -0.000171303 7 1 0.000006061 0.000000628 -0.000006890 8 1 -0.000007667 0.000000862 0.000005413 9 1 -0.000007676 -0.000000865 0.000005430 10 1 0.000005984 -0.000000633 -0.000006820 11 6 0.000203375 -0.000005643 -0.000250587 12 1 0.000017049 -0.000000389 -0.000021846 13 1 0.000022834 -0.000000025 -0.000025275 14 6 0.000205462 0.000005515 -0.000252790 15 1 0.000023056 0.000000005 -0.000025477 16 1 0.000017308 0.000000386 -0.000022127 17 16 -0.000374233 -0.000013116 0.000646405 18 8 -0.000562964 0.000007810 0.000340425 19 8 0.000051585 0.000006018 0.000078930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646405 RMS 0.000152889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008864830 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96884 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896437 -0.744432 -0.956001 2 6 0 1.943129 -1.416447 -0.166598 3 6 0 2.868465 -0.728843 0.529503 4 6 0 2.868174 0.729468 0.529200 5 6 0 1.942501 1.416406 -0.167109 6 6 0 0.895984 0.743639 -0.956104 7 1 0 1.932074 -2.506584 -0.176340 8 1 0 3.641320 -1.228413 1.112132 9 1 0 3.640869 1.229594 1.111563 10 1 0 1.930984 2.506538 -0.177281 11 6 0 -0.008943 1.469846 -1.633653 12 1 0 -0.017602 2.549800 -1.643380 13 1 0 -0.798143 1.040344 -2.235052 14 6 0 -0.007815 -1.471281 -1.633766 15 1 0 -0.797032 -1.042310 -2.235514 16 1 0 -0.015807 -2.551233 -1.643360 17 16 0 -2.074477 -0.001993 0.806474 18 8 0 -1.848028 0.003411 2.192860 19 8 0 -3.156123 0.001949 -0.092005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473202 0.000000 3 C 2.468979 1.346701 0.000000 4 C 2.875056 2.438195 1.458311 0.000000 5 C 2.527018 2.832853 2.438190 1.346700 0.000000 6 C 1.488071 2.527015 2.875051 2.468980 1.473203 7 H 2.187600 1.090237 2.129649 3.441817 3.923015 8 H 3.470705 2.134095 1.089188 2.184230 3.393746 9 H 3.962764 3.393752 2.184234 1.089188 2.134093 10 H 3.499357 3.923019 3.441818 2.129653 1.090241 11 C 2.486354 3.780678 4.218170 3.674765 2.441668 12 H 3.487108 4.664383 4.878556 4.044925 2.702954 13 H 2.773626 4.222428 4.921057 4.602132 3.453830 14 C 1.343632 2.441674 3.674770 4.218178 3.780681 15 H 2.143297 3.453820 4.602114 4.921034 4.222396 16 H 2.137565 2.702961 4.044931 4.878562 4.664381 17 S 3.533251 4.369063 5.003769 5.004170 4.369878 18 O 4.243428 4.685714 5.054528 5.053462 4.683388 19 O 4.210323 5.293372 6.100491 6.099782 5.291720 6 7 8 9 10 6 C 0.000000 7 H 3.499352 0.000000 8 H 3.962760 2.493072 0.000000 9 H 3.470705 4.305543 2.458007 0.000000 10 H 2.187602 5.013123 4.305543 2.493073 0.000000 11 C 1.343630 4.658681 5.305126 4.573299 2.638005 12 H 2.137569 5.614309 5.937630 4.766242 2.438915 13 H 2.143317 4.926772 6.004976 5.562416 3.719177 14 C 2.486352 2.638013 4.573306 5.305134 4.658684 15 H 2.773591 3.719182 5.562404 6.004951 4.926735 16 H 3.487100 2.438930 4.766253 5.937637 5.614306 17 S 3.533594 4.826112 5.853877 5.854491 4.827444 18 O 4.241876 5.118824 5.728726 5.727191 5.115089 19 O 4.209079 5.673588 7.012059 7.011048 5.670881 11 12 13 14 15 11 C 0.000000 12 H 1.080032 0.000000 13 H 1.081198 1.799382 0.000000 14 C 2.941127 4.021104 2.700819 0.000000 15 H 2.700787 3.723089 2.082655 1.081194 0.000000 16 H 4.021097 5.101033 3.723114 1.080024 1.799390 17 S 3.519512 4.091964 3.459246 3.519187 3.459454 18 O 4.491644 4.954926 4.667322 4.494905 4.669970 19 O 3.799492 4.329968 3.351267 3.802536 3.354165 16 17 18 19 16 H 0.000000 17 S 4.091263 0.000000 18 O 4.959821 1.404768 0.000000 19 O 4.334400 1.406144 2.632817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489771 0.5814866 0.5592393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7983825232 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 -0.000001 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129396161390E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130826 -0.000004138 -0.000162460 2 6 0.000066706 0.000005680 -0.000071074 3 6 -0.000005117 -0.000003636 0.000009519 4 6 -0.000005260 0.000003550 0.000009760 5 6 0.000066120 -0.000005773 -0.000070470 6 6 0.000130324 0.000003745 -0.000161543 7 1 0.000005815 0.000000605 -0.000006604 8 1 -0.000007118 0.000000827 0.000004751 9 1 -0.000007127 -0.000000832 0.000004770 10 1 0.000005733 -0.000000610 -0.000006529 11 6 0.000191940 -0.000005368 -0.000234932 12 1 0.000016072 -0.000000370 -0.000020459 13 1 0.000021579 0.000000005 -0.000023623 14 6 0.000194162 0.000005261 -0.000237261 15 1 0.000021816 -0.000000023 -0.000023837 16 1 0.000016347 0.000000369 -0.000020755 17 16 -0.000357174 -0.000013871 0.000617960 18 8 -0.000543903 0.000008252 0.000319184 19 8 0.000058258 0.000006326 0.000073604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617960 RMS 0.000145812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551802 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.21312 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901812 -0.744423 -0.962601 2 6 0 1.945778 -1.416440 -0.169591 3 6 0 2.868495 -0.728844 0.529988 4 6 0 2.868195 0.729466 0.529694 5 6 0 1.945125 1.416394 -0.170075 6 6 0 0.901330 0.743621 -0.962670 7 1 0 1.934923 -2.506575 -0.179600 8 1 0 3.639261 -1.228406 1.115374 9 1 0 3.638802 1.229588 1.114811 10 1 0 1.933792 2.506524 -0.180498 11 6 0 -0.001259 1.469787 -1.643353 12 1 0 -0.009890 2.549724 -1.653294 13 1 0 -0.788673 1.040098 -2.246949 14 6 0 -0.000042 -1.471233 -1.643573 15 1 0 -0.787459 -1.042075 -2.247536 16 1 0 -0.007963 -2.551168 -1.653434 17 16 0 -2.079756 -0.002222 0.815707 18 8 0 -1.864568 0.003684 2.203940 19 8 0 -3.154941 0.002156 -0.090529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473207 0.000000 3 C 2.468989 1.346702 0.000000 4 C 2.875058 2.438190 1.458310 0.000000 5 C 2.527000 2.832834 2.438184 1.346701 0.000000 6 C 1.488044 2.526997 2.875052 2.468990 1.473207 7 H 2.187599 1.090234 2.129648 3.441810 3.922993 8 H 3.470713 2.134098 1.089183 2.184223 3.393735 9 H 3.962761 3.393742 2.184227 1.089182 2.134097 10 H 3.499332 3.922998 3.441811 2.129651 1.090239 11 C 2.486300 3.780640 4.218160 3.674775 2.441682 12 H 3.487070 4.664383 4.878609 4.045015 2.703047 13 H 2.773410 4.222230 4.920916 4.602057 3.453790 14 C 1.343621 2.441688 3.674780 4.218169 3.780643 15 H 2.143196 3.453779 4.602038 4.920891 4.222195 16 H 2.137584 2.703054 4.045022 4.878616 4.664381 17 S 3.550070 4.379013 5.009471 5.009930 4.379944 18 O 4.270773 4.708411 5.073519 5.072367 4.705896 19 O 4.216057 5.294903 6.099277 6.098510 5.293116 6 7 8 9 10 6 C 0.000000 7 H 3.499327 0.000000 8 H 3.962755 2.493079 0.000000 9 H 3.470713 4.305533 2.457994 0.000000 10 H 2.187601 5.013099 4.305532 2.493080 0.000000 11 C 1.343619 4.658629 5.305111 4.573314 2.638027 12 H 2.137589 5.614288 5.937684 4.766353 2.439036 13 H 2.143217 4.926540 6.004826 5.562363 3.719200 14 C 2.486298 2.638036 4.573322 5.305120 4.658632 15 H 2.773373 3.719204 5.562349 6.004799 4.926500 16 H 3.487062 2.439053 4.766365 5.937692 5.614285 17 S 3.550462 4.835294 5.856662 5.857365 4.836817 18 O 4.269089 5.139921 5.744141 5.742484 5.135883 19 O 4.214705 5.675242 7.009256 7.008165 5.672315 11 12 13 14 15 11 C 0.000000 12 H 1.080017 0.000000 13 H 1.081196 1.799417 0.000000 14 C 2.941021 4.020981 2.700516 0.000000 15 H 2.700481 3.722735 2.082173 1.081191 0.000000 16 H 4.020973 5.100892 3.722762 1.080008 1.799426 17 S 3.540330 4.110078 3.483273 3.539953 3.483502 18 O 4.519186 4.980001 4.694904 4.522742 4.697809 19 O 3.809320 4.338627 3.365516 3.812638 3.368689 16 17 18 19 16 H 0.000000 17 S 4.109272 0.000000 18 O 4.985337 1.404824 0.000000 19 O 4.343455 1.406167 2.632423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422618 0.5795404 0.5564340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5406208906 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 -0.000001 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130022101988E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123637 -0.000003994 -0.000152792 2 6 0.000063965 0.000005439 -0.000068148 3 6 -0.000003238 -0.000003494 0.000006228 4 6 -0.000003389 0.000003397 0.000006491 5 6 0.000063343 -0.000005531 -0.000067501 6 6 0.000123108 0.000003586 -0.000151813 7 1 0.000005571 0.000000581 -0.000006317 8 1 -0.000006557 0.000000790 0.000004109 9 1 -0.000006568 -0.000000796 0.000004132 10 1 0.000005482 -0.000000584 -0.000006236 11 6 0.000180459 -0.000005079 -0.000219403 12 1 0.000015094 -0.000000350 -0.000019086 13 1 0.000020305 0.000000032 -0.000021990 14 6 0.000182824 0.000004995 -0.000221867 15 1 0.000020560 -0.000000049 -0.000022217 16 1 0.000015386 0.000000352 -0.000019399 17 16 -0.000340283 -0.000014659 0.000589518 18 8 -0.000524624 0.000008720 0.000297820 19 8 0.000064925 0.000006646 0.000068471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589518 RMS 0.000138762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010349838 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45740 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907163 -0.744414 -0.969138 2 6 0 1.948455 -1.416434 -0.172615 3 6 0 2.868602 -0.728845 0.530351 4 6 0 2.868293 0.729465 0.530067 5 6 0 1.947775 1.416381 -0.173068 6 6 0 0.906648 0.743603 -0.969169 7 1 0 1.937800 -2.506565 -0.182887 8 1 0 3.637321 -1.228400 1.118418 9 1 0 3.636852 1.229582 1.117864 10 1 0 1.936625 2.506509 -0.183738 11 6 0 0.006346 1.469730 -1.652892 12 1 0 -0.002264 2.549650 -1.663033 13 1 0 -0.779318 1.039859 -2.258636 14 6 0 0.007662 -1.471188 -1.653233 15 1 0 -0.777987 -1.041847 -2.259362 16 1 0 -0.000188 -2.551105 -1.663351 17 16 0 -2.085028 -0.002477 0.824965 18 8 0 -1.881369 0.003988 2.214992 19 8 0 -3.153515 0.002385 -0.089192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473211 0.000000 3 C 2.468998 1.346703 0.000000 4 C 2.875059 2.438184 1.458309 0.000000 5 C 2.526982 2.832815 2.438178 1.346702 0.000000 6 C 1.488017 2.526979 2.875052 2.469000 1.473212 7 H 2.187597 1.090232 2.129646 3.441803 3.922971 8 H 3.470720 2.134102 1.089177 2.184215 3.393725 9 H 3.962757 3.393732 2.184219 1.089177 2.134100 10 H 3.499306 3.922977 3.441804 2.129650 1.090237 11 C 2.486247 3.780602 4.218150 3.674785 2.441695 12 H 3.487033 4.664383 4.878660 4.045103 2.703136 13 H 2.773202 4.222038 4.920780 4.601986 3.453751 14 C 1.343610 2.441701 3.674791 4.218160 3.780606 15 H 2.143099 3.453740 4.601965 4.920754 4.222001 16 H 2.137603 2.703143 4.045110 4.878668 4.664381 17 S 3.566859 4.389012 5.015262 5.015784 4.390071 18 O 4.298220 4.731365 5.092865 5.091618 4.728639 19 O 4.221507 5.296236 6.097903 6.097073 5.294297 6 7 8 9 10 6 C 0.000000 7 H 3.499301 0.000000 8 H 3.962751 2.493086 0.000000 9 H 3.470720 4.305523 2.457982 0.000000 10 H 2.187599 5.013074 4.305522 2.493087 0.000000 11 C 1.343608 4.658578 5.305096 4.573329 2.638049 12 H 2.137609 5.614267 5.937736 4.766459 2.439152 13 H 2.143122 4.926316 6.004681 5.562311 3.719221 14 C 2.486246 2.638059 4.573338 5.305106 4.658582 15 H 2.773162 3.719226 5.562297 6.004653 4.926273 16 H 3.487024 2.439171 4.766473 5.937744 5.614263 17 S 3.567307 4.844519 5.859546 5.860347 4.846254 18 O 4.296388 5.161274 5.759965 5.758171 5.156897 19 O 4.220034 5.676716 7.006327 7.005147 5.673544 11 12 13 14 15 11 C 0.000000 12 H 1.080002 0.000000 13 H 1.081195 1.799451 0.000000 14 C 2.940918 4.020862 2.700224 0.000000 15 H 2.700186 3.722393 2.081707 1.081190 0.000000 16 H 4.020853 5.100755 3.722422 1.079993 1.799460 17 S 3.561041 4.128122 3.507127 3.560608 3.507381 18 O 4.546690 5.005048 4.722382 4.550576 4.725575 19 O 3.818767 4.346944 3.379298 3.822392 3.382779 16 17 18 19 16 H 0.000000 17 S 4.127200 0.000000 18 O 5.010876 1.404881 0.000000 19 O 4.352213 1.406191 2.632037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357481 0.5775741 0.5536473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2859334786 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130615406050E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.51D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116455 -0.000003843 -0.000143183 2 6 0.000061235 0.000005181 -0.000065217 3 6 -0.000001308 -0.000003341 0.000003061 4 6 -0.000001465 0.000003232 0.000003349 5 6 0.000060570 -0.000005271 -0.000064521 6 6 0.000115894 0.000003412 -0.000142132 7 1 0.000005328 0.000000555 -0.000006030 8 1 -0.000005984 0.000000750 0.000003494 9 1 -0.000005996 -0.000000758 0.000003517 10 1 0.000005233 -0.000000556 -0.000005943 11 6 0.000168968 -0.000004777 -0.000204041 12 1 0.000014117 -0.000000328 -0.000017732 13 1 0.000019018 0.000000053 -0.000020382 14 6 0.000171488 0.000004717 -0.000206652 15 1 0.000019291 -0.000000072 -0.000020619 16 1 0.000014429 0.000000335 -0.000018066 17 16 -0.000323648 -0.000015483 0.000561151 18 8 -0.000505179 0.000009216 0.000276356 19 8 0.000071554 0.000006980 0.000063592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561151 RMS 0.000131763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011282681 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.70168 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912485 -0.744405 -0.975605 2 6 0 1.951165 -1.416428 -0.175672 3 6 0 2.868796 -0.728845 0.530583 4 6 0 2.868477 0.729463 0.530311 5 6 0 1.950454 1.416369 -0.176091 6 6 0 0.911934 0.743585 -0.975592 7 1 0 1.940708 -2.506556 -0.186204 8 1 0 3.635517 -1.228393 1.121249 9 1 0 3.635037 1.229575 1.120706 10 1 0 1.939482 2.506494 -0.187000 11 6 0 0.013859 1.469674 -1.662258 12 1 0 0.005264 2.549578 -1.672581 13 1 0 -0.770094 1.039629 -2.270090 14 6 0 0.015287 -1.471144 -1.662733 15 1 0 -0.768634 -1.041629 -2.270972 16 1 0 0.007507 -2.551044 -1.673100 17 16 0 -2.090290 -0.002763 0.834248 18 8 0 -1.898448 0.004329 2.226009 19 8 0 -3.151825 0.002641 -0.088008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473215 0.000000 3 C 2.469008 1.346704 0.000000 4 C 2.875060 2.438179 1.458308 0.000000 5 C 2.526964 2.832796 2.438173 1.346703 0.000000 6 C 1.487990 2.526960 2.875053 2.469009 1.473216 7 H 2.187595 1.090229 2.129645 3.441797 3.922950 8 H 3.470727 2.134105 1.089172 2.184207 3.393714 9 H 3.962752 3.393722 2.184212 1.089171 2.134103 10 H 3.499281 3.922955 3.441798 2.129649 1.090235 11 C 2.486196 3.780566 4.218141 3.674795 2.441707 12 H 3.486997 4.664383 4.878710 4.045187 2.703222 13 H 2.773003 4.221854 4.920650 4.601918 3.453715 14 C 1.343600 2.441715 3.674801 4.218152 3.780570 15 H 2.143007 3.453703 4.601895 4.920622 4.221814 16 H 2.137622 2.703230 4.045195 4.878718 4.664380 17 S 3.583610 4.399062 5.021150 5.021743 4.400265 18 O 4.325769 4.754592 5.112595 5.111241 4.751630 19 O 4.226645 5.297353 6.096361 6.095459 5.295247 6 7 8 9 10 6 C 0.000000 7 H 3.499275 0.000000 8 H 3.962745 2.493093 0.000000 9 H 3.470727 4.305513 2.457969 0.000000 10 H 2.187598 5.013050 4.305512 2.493095 0.000000 11 C 1.343597 4.658529 5.305082 4.573343 2.638069 12 H 2.137628 5.614246 5.937785 4.766561 2.439263 13 H 2.143031 4.926100 6.004542 5.562262 3.719242 14 C 2.486194 2.638080 4.573353 5.305093 4.658532 15 H 2.772959 3.719247 5.562247 6.004512 4.926054 16 H 3.486987 2.439284 4.766576 5.937795 5.614242 17 S 3.584118 4.853787 5.862543 5.863453 4.855757 18 O 4.323771 5.182898 5.776233 5.774286 5.178142 19 O 4.225037 5.677993 7.003268 7.001989 5.674548 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.081194 1.799484 0.000000 14 C 2.940818 4.020747 2.699942 0.000000 15 H 2.699902 3.722064 2.081259 1.081189 0.000000 16 H 4.020738 5.100623 3.722095 1.079978 1.799494 17 S 3.581627 4.146081 3.530781 3.581133 3.531063 18 O 4.574142 5.030052 4.749730 4.578397 4.753245 19 O 3.827794 4.354879 3.392561 3.831762 3.396385 16 17 18 19 16 H 0.000000 17 S 4.145031 0.000000 18 O 5.036432 1.404938 0.000000 19 O 4.360642 1.406216 2.631659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294421 0.5755876 0.5508800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0344617947 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000374 -0.000001 -0.000468 Rot= 1.000000 -0.000001 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131176360958E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.55D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109313 -0.000003671 -0.000133668 2 6 0.000058523 0.000004902 -0.000062280 3 6 0.000000678 -0.000003167 0.000000021 4 6 0.000000507 0.000003044 0.000000338 5 6 0.000057812 -0.000004995 -0.000061533 6 6 0.000108721 0.000003225 -0.000132544 7 1 0.000005087 0.000000527 -0.000005744 8 1 -0.000005401 0.000000706 0.000002902 9 1 -0.000005412 -0.000000716 0.000002927 10 1 0.000004986 -0.000000530 -0.000005650 11 6 0.000157502 -0.000004459 -0.000188889 12 1 0.000013143 -0.000000308 -0.000016397 13 1 0.000017725 0.000000071 -0.000018805 14 6 0.000160197 0.000004417 -0.000191659 15 1 0.000018014 -0.000000086 -0.000019056 16 1 0.000013476 0.000000314 -0.000016751 17 16 -0.000307354 -0.000016345 0.000532946 18 8 -0.000485634 0.000009742 0.000254808 19 8 0.000078116 0.000007326 0.000059034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532946 RMS 0.000124842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012379576 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94595 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917774 -0.744397 -0.981993 2 6 0 1.953911 -1.416422 -0.178765 3 6 0 2.869091 -0.728846 0.530674 4 6 0 2.868759 0.729460 0.530415 5 6 0 1.953165 1.416356 -0.179144 6 6 0 0.917180 0.743566 -0.981931 7 1 0 1.943652 -2.506547 -0.189551 8 1 0 3.633868 -1.228387 1.123850 9 1 0 3.633375 1.229569 1.123319 10 1 0 1.942368 2.506479 -0.190285 11 6 0 0.021266 1.469620 -1.671432 12 1 0 0.012680 2.549509 -1.681922 13 1 0 -0.761024 1.039407 -2.281285 14 6 0 0.022821 -1.471103 -1.672060 15 1 0 -0.759416 -1.041419 -2.282343 16 1 0 0.015112 -2.550986 -1.682667 17 16 0 -2.095543 -0.003083 0.843555 18 8 0 -1.915823 0.004711 2.236986 19 8 0 -3.149848 0.002926 -0.086992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473219 0.000000 3 C 2.469017 1.346706 0.000000 4 C 2.875061 2.438174 1.458307 0.000000 5 C 2.526945 2.832778 2.438166 1.346705 0.000000 6 C 1.487963 2.526942 2.875053 2.469018 1.473220 7 H 2.187593 1.090227 2.129644 3.441790 3.922928 8 H 3.470733 2.134108 1.089166 2.184199 3.393703 9 H 3.962747 3.393712 2.184204 1.089165 2.134105 10 H 3.499255 3.922934 3.441791 2.129649 1.090233 11 C 2.486146 3.780530 4.218131 3.674804 2.441719 12 H 3.486962 4.664382 4.878757 4.045268 2.703304 13 H 2.772810 4.221678 4.920525 4.601853 3.453680 14 C 1.343590 2.441727 3.674811 4.218144 3.780534 15 H 2.142918 3.453667 4.601829 4.920495 4.221634 16 H 2.137641 2.703313 4.045277 4.878767 4.664379 17 S 3.600312 4.409166 5.027148 5.027820 4.410527 18 O 4.353420 4.778108 5.132739 5.131264 4.774881 19 O 4.231438 5.298239 6.094640 6.093659 5.295943 6 7 8 9 10 6 C 0.000000 7 H 3.499249 0.000000 8 H 3.962740 2.493100 0.000000 9 H 3.470733 4.305503 2.457956 0.000000 10 H 2.187596 5.013026 4.305502 2.493102 0.000000 11 C 1.343588 4.658480 5.305067 4.573356 2.638088 12 H 2.137647 5.614225 5.937832 4.766660 2.439370 13 H 2.142945 4.925892 6.004408 5.562214 3.719262 14 C 2.486144 2.638099 4.573367 5.305079 4.658484 15 H 2.772763 3.719268 5.562198 6.004376 4.925842 16 H 3.486952 2.439392 4.766676 5.937843 5.614220 17 S 3.600887 4.863099 5.865670 5.866702 4.865331 18 O 4.351235 5.204810 5.792985 5.790866 5.199627 19 O 4.229679 5.679059 7.000077 6.998687 5.675307 11 12 13 14 15 11 C 0.000000 12 H 1.079974 0.000000 13 H 1.081194 1.799517 0.000000 14 C 2.940723 4.020636 2.699672 0.000000 15 H 2.699628 3.721747 2.080827 1.081188 0.000000 16 H 4.020626 5.100495 3.721781 1.079963 1.799527 17 S 3.602068 4.163936 3.554202 3.601509 3.554520 18 O 4.601522 5.054993 4.776917 4.606192 4.780795 19 O 3.836354 4.362393 3.405246 3.840707 3.409456 16 17 18 19 16 H 0.000000 17 S 4.162748 0.000000 18 O 5.061994 1.404995 0.000000 19 O 4.368709 1.406241 2.631292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233507 0.5735807 0.5481331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7863685284 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000373 -0.000001 -0.000463 Rot= 1.000000 -0.000001 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131705373239E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.58D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102219 -0.000003488 -0.000124281 2 6 0.000055867 0.000004603 -0.000059349 3 6 0.000002698 -0.000002997 -0.000002877 4 6 0.000002517 0.000002859 -0.000002535 5 6 0.000055103 -0.000004698 -0.000058545 6 6 0.000101595 0.000003018 -0.000123080 7 1 0.000004851 0.000000495 -0.000005458 8 1 -0.000004804 0.000000662 0.000002335 9 1 -0.000004818 -0.000000673 0.000002365 10 1 0.000004742 -0.000000498 -0.000005356 11 6 0.000146116 -0.000004138 -0.000173998 12 1 0.000012182 -0.000000286 -0.000015091 13 1 0.000016425 0.000000090 -0.000017255 14 6 0.000148998 0.000004118 -0.000176942 15 1 0.000016737 -0.000000103 -0.000017524 16 1 0.000012538 0.000000293 -0.000015467 17 16 -0.000291488 -0.000017255 0.000504948 18 8 -0.000466043 0.000010306 0.000233250 19 8 0.000084565 0.000007689 0.000054861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504948 RMS 0.000118025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013666008 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.19023 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923023 -0.744389 -0.988294 2 6 0 1.956698 -1.416416 -0.181894 3 6 0 2.869499 -0.728848 0.530611 4 6 0 2.869153 0.729457 0.530368 5 6 0 1.955911 1.416342 -0.182229 6 6 0 0.922382 0.743547 -0.988176 7 1 0 1.946634 -2.506538 -0.192931 8 1 0 3.632394 -1.228381 1.126201 9 1 0 3.631886 1.229561 1.125684 10 1 0 1.945285 2.506463 -0.193593 11 6 0 0.028553 1.469567 -1.680395 12 1 0 0.019968 2.549441 -1.691035 13 1 0 -0.752131 1.039194 -2.292192 14 6 0 0.030251 -1.471064 -1.681196 15 1 0 -0.750356 -1.041218 -2.293449 16 1 0 0.022615 -2.550931 -1.692038 17 16 0 -2.100785 -0.003443 0.852883 18 8 0 -1.933513 0.005143 2.247916 19 8 0 -3.147562 0.003244 -0.086158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473223 0.000000 3 C 2.469025 1.346707 0.000000 4 C 2.875062 2.438168 1.458305 0.000000 5 C 2.526927 2.832759 2.438160 1.346706 0.000000 6 C 1.487936 2.526923 2.875052 2.469027 1.473223 7 H 2.187591 1.090225 2.129643 3.441783 3.922907 8 H 3.470739 2.134110 1.089160 2.184190 3.393692 9 H 3.962742 3.393702 2.184196 1.089159 2.134108 10 H 3.499230 3.922913 3.441784 2.129648 1.090232 11 C 2.486098 3.780496 4.218122 3.674812 2.441730 12 H 3.486929 4.664381 4.878803 4.045347 2.703384 13 H 2.772626 4.221508 4.920406 4.601791 3.453647 14 C 1.343581 2.441739 3.674820 4.218136 3.780500 15 H 2.142833 3.453633 4.601765 4.920374 4.221461 16 H 2.137658 2.703394 4.045356 4.878813 4.664378 17 S 3.616953 4.419324 5.033269 5.034029 4.420864 18 O 4.381170 4.801932 5.153329 5.151719 4.798406 19 O 4.235855 5.298874 6.092732 6.091662 5.296367 6 7 8 9 10 6 C 0.000000 7 H 3.499223 0.000000 8 H 3.962733 2.493107 0.000000 9 H 3.470739 4.305492 2.457943 0.000000 10 H 2.187594 5.013002 4.305491 2.493109 0.000000 11 C 1.343578 4.658433 5.305052 4.573368 2.638104 12 H 2.137666 5.614204 5.937877 4.766754 2.439472 13 H 2.142862 4.925692 6.004279 5.562169 3.719281 14 C 2.486096 2.638117 4.573380 5.305066 4.658437 15 H 2.772575 3.719287 5.562152 6.004245 4.925638 16 H 3.486917 2.439496 4.766772 5.937889 5.614199 17 S 3.617601 4.872455 5.868946 5.870115 4.874980 18 O 4.378775 5.227027 5.810262 5.807949 5.221364 19 O 4.233926 5.679898 6.996751 6.995236 5.675802 11 12 13 14 15 11 C 0.000000 12 H 1.079961 0.000000 13 H 1.081196 1.799548 0.000000 14 C 2.940632 4.020530 2.699413 0.000000 15 H 2.699365 3.721442 2.080412 1.081189 0.000000 16 H 4.020519 5.100373 3.721480 1.079949 1.799559 17 S 3.622340 4.181667 3.577354 3.621710 3.577715 18 O 4.628809 5.079850 4.803905 4.633948 4.808194 19 O 3.844399 4.369439 3.417290 3.849185 3.421934 16 17 18 19 16 H 0.000000 17 S 4.180329 0.000000 18 O 5.087552 1.405051 0.000000 19 O 4.376378 1.406266 2.630935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174823 0.5715533 0.5454077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5418352119 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000372 -0.000001 -0.000458 Rot= 1.000000 -0.000001 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132202972258E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.62D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095235 -0.000003293 -0.000115057 2 6 0.000053255 0.000004284 -0.000056444 3 6 0.000004763 -0.000002807 -0.000005631 4 6 0.000004572 0.000002655 -0.000005257 5 6 0.000052431 -0.000004381 -0.000055575 6 6 0.000094568 0.000002793 -0.000113762 7 1 0.000004620 0.000000463 -0.000005174 8 1 -0.000004201 0.000000612 0.000001801 9 1 -0.000004215 -0.000000625 0.000001832 10 1 0.000004503 -0.000000464 -0.000005066 11 6 0.000134845 -0.000003801 -0.000159410 12 1 0.000011229 -0.000000261 -0.000013810 13 1 0.000015128 0.000000100 -0.000015750 14 6 0.000137932 0.000003803 -0.000162545 15 1 0.000015461 -0.000000113 -0.000016033 16 1 0.000011611 0.000000273 -0.000014211 17 16 -0.000276139 -0.000018212 0.000477256 18 8 -0.000446477 0.000010906 0.000211692 19 8 0.000090877 0.000008070 0.000051145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477256 RMS 0.000111342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015184021 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43451 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928226 -0.744382 -0.994497 2 6 0 1.959530 -1.416411 -0.185062 3 6 0 2.870036 -0.728849 0.530383 4 6 0 2.869674 0.729454 0.530158 5 6 0 1.958697 1.416329 -0.185345 6 6 0 0.927531 0.743527 -0.994315 7 1 0 1.949660 -2.506530 -0.196344 8 1 0 3.631121 -1.228376 1.128279 9 1 0 3.630596 1.229554 1.127779 10 1 0 1.948236 2.506447 -0.196924 11 6 0 0.035702 1.469516 -1.689125 12 1 0 0.027110 2.549376 -1.699898 13 1 0 -0.743441 1.038988 -2.302778 14 6 0 0.037564 -1.471028 -1.690121 15 1 0 -0.741475 -1.041025 -2.304262 16 1 0 0.030002 -2.550879 -1.701194 17 16 0 -2.106017 -0.003850 0.862231 18 8 0 -1.951538 0.005631 2.258789 19 8 0 -3.144941 0.003602 -0.085522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473227 0.000000 3 C 2.469034 1.346709 0.000000 4 C 2.875063 2.438163 1.458303 0.000000 5 C 2.526909 2.832740 2.438154 1.346707 0.000000 6 C 1.487909 2.526904 2.875052 2.469035 1.473227 7 H 2.187588 1.090222 2.129642 3.441776 3.922885 8 H 3.470745 2.134113 1.089154 2.184181 3.393681 9 H 3.962737 3.393692 2.184188 1.089153 2.134110 10 H 3.499204 3.922892 3.441778 2.129648 1.090230 11 C 2.486051 3.780462 4.218113 3.674820 2.441740 12 H 3.486896 4.664380 4.878847 4.045422 2.703460 13 H 2.772450 4.221345 4.920291 4.601732 3.453615 14 C 1.343572 2.441750 3.674829 4.218129 3.780468 15 H 2.142751 3.453600 4.601704 4.920257 4.221295 16 H 2.137676 2.703471 4.045433 4.878858 4.664376 17 S 3.633519 4.429541 5.039530 5.040389 4.431278 18 O 4.409016 4.826081 5.174401 5.172637 4.822218 19 O 4.239859 5.299243 6.090630 6.089460 5.296497 6 7 8 9 10 6 C 0.000000 7 H 3.499197 0.000000 8 H 3.962727 2.493114 0.000000 9 H 3.470744 4.305482 2.457930 0.000000 10 H 2.187591 5.012977 4.305481 2.493117 0.000000 11 C 1.343569 4.658387 5.305037 4.573379 2.638119 12 H 2.137685 5.614184 5.937920 4.766844 2.439569 13 H 2.142783 4.925500 6.004155 5.562125 3.719298 14 C 2.486050 2.638133 4.573392 5.305053 4.658392 15 H 2.772394 3.719305 5.562107 6.004119 4.925442 16 H 3.486883 2.439595 4.766864 5.937933 5.614178 17 S 3.634248 4.881855 5.872393 5.873716 4.884708 18 O 4.406383 5.249569 5.828113 5.825581 5.243361 19 O 4.237738 5.680493 6.993290 6.991635 5.676010 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.081198 1.799579 0.000000 14 C 2.940545 4.020430 2.699166 0.000000 15 H 2.699114 3.721151 2.080015 1.081190 0.000000 16 H 4.020418 5.100257 3.721191 1.079935 1.799591 17 S 3.642415 4.199251 3.600196 3.641711 3.600609 18 O 4.655974 5.104595 4.830653 4.661645 4.835408 19 O 3.851874 4.375967 3.428622 3.857151 3.433759 16 17 18 19 16 H 0.000000 17 S 4.197748 0.000000 18 O 5.113092 1.405107 0.000000 19 O 4.383610 1.406291 2.630591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118467 0.5695051 0.5427051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3010709002 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000370 -0.000001 -0.000453 Rot= 1.000000 -0.000001 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132669810552E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.67D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088386 -0.000003079 -0.000106023 2 6 0.000050704 0.000003941 -0.000053579 3 6 0.000006867 -0.000002597 -0.000008228 4 6 0.000006661 0.000002427 -0.000007819 5 6 0.000049816 -0.000004041 -0.000052645 6 6 0.000087677 0.000002549 -0.000104630 7 1 0.000004394 0.000000428 -0.000004894 8 1 -0.000003590 0.000000560 0.000001299 9 1 -0.000003605 -0.000000575 0.000001333 10 1 0.000004268 -0.000000430 -0.000004777 11 6 0.000123730 -0.000003453 -0.000145170 12 1 0.000010293 -0.000000237 -0.000012562 13 1 0.000013835 0.000000106 -0.000014286 14 6 0.000127040 0.000003475 -0.000148513 15 1 0.000014193 -0.000000118 -0.000014589 16 1 0.000010703 0.000000251 -0.000012991 17 16 -0.000261395 -0.000019230 0.000449959 18 8 -0.000426996 0.000011553 0.000190165 19 8 0.000097017 0.000008471 0.000047949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449959 RMS 0.000104823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016979480 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.67878 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933376 -0.744376 -1.000590 2 6 0 1.962414 -1.416406 -0.188271 3 6 0 2.870720 -0.728851 0.529974 4 6 0 2.870340 0.729450 0.529770 5 6 0 1.961528 1.416314 -0.188493 6 6 0 0.932620 0.743507 -1.000335 7 1 0 1.952736 -2.506522 -0.199794 8 1 0 3.630075 -1.228370 1.130060 9 1 0 3.629531 1.229546 1.129580 10 1 0 1.951225 2.506430 -0.200278 11 6 0 0.042693 1.469467 -1.697593 12 1 0 0.034086 2.549313 -1.708484 13 1 0 -0.734985 1.038790 -2.313003 14 6 0 0.044742 -1.470995 -1.698815 15 1 0 -0.732802 -1.040842 -2.314746 16 1 0 0.037258 -2.550831 -1.710114 17 16 0 -2.111238 -0.004310 0.871594 18 8 0 -1.969918 0.006186 2.269592 19 8 0 -3.141961 0.004004 -0.085101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473230 0.000000 3 C 2.469042 1.346710 0.000000 4 C 2.875064 2.438157 1.458301 0.000000 5 C 2.526891 2.832721 2.438147 1.346708 0.000000 6 C 1.487883 2.526886 2.875051 2.469044 1.473231 7 H 2.187585 1.090220 2.129641 3.441770 3.922863 8 H 3.470750 2.134115 1.089148 2.184172 3.393669 9 H 3.962732 3.393681 2.184179 1.089146 2.134112 10 H 3.499179 3.922871 3.441771 2.129648 1.090228 11 C 2.486007 3.780430 4.218104 3.674828 2.441748 12 H 3.486865 4.664379 4.878888 4.045494 2.703533 13 H 2.772281 4.221190 4.920182 4.601676 3.453585 14 C 1.343564 2.441760 3.674838 4.218122 3.780436 15 H 2.142673 3.453568 4.601646 4.920146 4.221135 16 H 2.137694 2.703545 4.045506 4.878901 4.664374 17 S 3.649992 4.439817 5.045946 5.046917 4.441777 18 O 4.436952 4.850577 5.195991 5.194053 4.846329 19 O 4.243414 5.299326 6.088328 6.087044 5.296311 6 7 8 9 10 6 C 0.000000 7 H 3.499171 0.000000 8 H 3.962720 2.493121 0.000000 9 H 3.470750 4.305471 2.457916 0.000000 10 H 2.187589 5.012953 4.305470 2.493124 0.000000 11 C 1.343561 4.658343 5.305022 4.573388 2.638132 12 H 2.137703 5.614164 5.937960 4.766930 2.439661 13 H 2.142708 4.925316 6.004037 5.562083 3.719315 14 C 2.486005 2.638147 4.573403 5.305040 4.658348 15 H 2.772220 3.719322 5.562063 6.003998 4.925252 16 H 3.486850 2.439690 4.766952 5.937974 5.614158 17 S 3.650811 4.891301 5.876037 5.877533 4.894521 18 O 4.434049 5.272455 5.846588 5.843806 5.265628 19 O 4.241076 5.680830 6.989695 6.987883 5.675909 11 12 13 14 15 11 C 0.000000 12 H 1.079936 0.000000 13 H 1.081201 1.799610 0.000000 14 C 2.940463 4.020335 2.698931 0.000000 15 H 2.698874 3.720871 2.079634 1.081193 0.000000 16 H 4.020321 5.100146 3.720916 1.079921 1.799622 17 S 3.662261 4.216659 3.622677 3.661477 3.623154 18 O 4.682985 5.129192 4.857109 4.689261 4.862394 19 O 3.858721 4.381922 3.439166 3.864553 3.444861 16 17 18 19 16 H 0.000000 17 S 4.214976 0.000000 18 O 5.138594 1.405162 0.000000 19 O 4.390363 1.406316 2.630260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064555 0.5674358 0.5400265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0643149953 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000368 -0.000001 -0.000447 Rot= 1.000000 -0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133106662099E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.71D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081694 -0.000002852 -0.000097209 2 6 0.000048233 0.000003578 -0.000050761 3 6 0.000008997 -0.000002380 -0.000010665 4 6 0.000008777 0.000002191 -0.000010223 5 6 0.000047272 -0.000003683 -0.000049750 6 6 0.000080937 0.000002287 -0.000095708 7 1 0.000004179 0.000000391 -0.000004621 8 1 -0.000002972 0.000000504 0.000000829 9 1 -0.000002988 -0.000000521 0.000000867 10 1 0.000004043 -0.000000392 -0.000004495 11 6 0.000112819 -0.000003097 -0.000131321 12 1 0.000009375 -0.000000212 -0.000011347 13 1 0.000012553 0.000000107 -0.000012871 14 6 0.000116376 0.000003139 -0.000134896 15 1 0.000012938 -0.000000118 -0.000013194 16 1 0.000009815 0.000000228 -0.000011807 17 16 -0.000247339 -0.000020316 0.000423136 18 8 -0.000407667 0.000012251 0.000168695 19 8 0.000102958 0.000008898 0.000045342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423136 RMS 0.000098496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 295 Maximum DWI gradient std dev = 0.019112180 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.92305 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938466 -0.744370 -1.006558 2 6 0 1.965357 -1.416402 -0.191522 3 6 0 2.871571 -0.728853 0.529370 4 6 0 2.871169 0.729445 0.529190 5 6 0 1.964409 1.416299 -0.191674 6 6 0 0.937638 0.743487 -1.006219 7 1 0 1.955869 -2.506515 -0.203281 8 1 0 3.629289 -1.228366 1.131515 9 1 0 3.628722 1.229537 1.131059 10 1 0 1.954258 2.506413 -0.203655 11 6 0 0.049502 1.469420 -1.705769 12 1 0 0.040870 2.549253 -1.716759 13 1 0 -0.726798 1.038600 -2.322824 14 6 0 0.051767 -1.470966 -1.707250 15 1 0 -0.724364 -1.040667 -2.324864 16 1 0 0.044366 -2.550786 -1.718775 17 16 0 -2.116448 -0.004833 0.880966 18 8 0 -1.988675 0.006818 2.280311 19 8 0 -3.138596 0.004459 -0.084912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473234 0.000000 3 C 2.469051 1.346711 0.000000 4 C 2.875065 2.438152 1.458299 0.000000 5 C 2.526873 2.832702 2.438140 1.346710 0.000000 6 C 1.487857 2.526867 2.875050 2.469052 1.473234 7 H 2.187582 1.090217 2.129641 3.441762 3.922840 8 H 3.470755 2.134117 1.089141 2.184162 3.393657 9 H 3.962726 3.393670 2.184171 1.089139 2.134114 10 H 3.499154 3.922850 3.441764 2.129648 1.090227 11 C 2.485964 3.780399 4.218095 3.674834 2.441756 12 H 3.486835 4.664378 4.878928 4.045563 2.703603 13 H 2.772119 4.221041 4.920078 4.601623 3.453557 14 C 1.343557 2.441769 3.674846 4.218116 3.780406 15 H 2.142598 3.453538 4.601590 4.920039 4.220981 16 H 2.137711 2.703616 4.045576 4.878943 4.664372 17 S 3.666355 4.450156 5.052540 5.053636 4.452367 18 O 4.464969 4.875437 5.218141 5.216004 4.870752 19 O 4.246482 5.299108 6.085819 6.084406 5.295786 6 7 8 9 10 6 C 0.000000 7 H 3.499144 0.000000 8 H 3.962713 2.493127 0.000000 9 H 3.470754 4.305460 2.457903 0.000000 10 H 2.187586 5.012928 4.305459 2.493131 0.000000 11 C 1.343553 4.658300 5.305007 4.573396 2.638142 12 H 2.137721 5.614145 5.937998 4.767011 2.439748 13 H 2.142636 4.925140 6.003923 5.562043 3.719329 14 C 2.485963 2.638159 4.573413 5.305028 4.658305 15 H 2.772053 3.719337 5.562022 6.003881 4.925070 16 H 3.486819 2.439780 4.767035 5.938014 5.614137 17 S 3.667273 4.900792 5.879906 5.881598 4.904427 18 O 4.461756 5.295706 5.865742 5.862676 5.288174 19 O 4.243896 5.680895 6.985973 6.983981 5.675476 11 12 13 14 15 11 C 0.000000 12 H 1.079924 0.000000 13 H 1.081205 1.799639 0.000000 14 C 2.940387 4.020245 2.698707 0.000000 15 H 2.698644 3.720605 2.079270 1.081196 0.000000 16 H 4.020230 5.100041 3.720654 1.079907 1.799653 17 S 3.681842 4.233858 3.644742 3.680973 3.645297 18 O 4.709799 5.153601 4.883212 4.716767 4.889105 19 O 3.864875 4.387244 3.448835 3.871340 3.455168 16 17 18 19 16 H 0.000000 17 S 4.231979 0.000000 18 O 5.164038 1.405215 0.000000 19 O 4.396593 1.406340 2.629944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013223 0.5653450 0.5373735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8318426601 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000366 -0.000001 -0.000439 Rot= 1.000000 -0.000002 0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133514418570E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.75D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075192 -0.000002599 -0.000088646 2 6 0.000045854 0.000003190 -0.000048002 3 6 0.000011158 -0.000002148 -0.000012945 4 6 0.000010916 0.000001936 -0.000012460 5 6 0.000044809 -0.000003305 -0.000046911 6 6 0.000074390 0.000002009 -0.000087033 7 1 0.000003972 0.000000349 -0.000004353 8 1 -0.000002352 0.000000446 0.000000394 9 1 -0.000002369 -0.000000466 0.000000437 10 1 0.000003824 -0.000000355 -0.000004218 11 6 0.000102140 -0.000002735 -0.000117896 12 1 0.000008478 -0.000000189 -0.000010171 13 1 0.000011287 0.000000106 -0.000011504 14 6 0.000105975 0.000002789 -0.000121728 15 1 0.000011698 -0.000000110 -0.000011856 16 1 0.000008953 0.000000201 -0.000010663 17 16 -0.000234066 -0.000021482 0.000396874 18 8 -0.000388542 0.000013010 0.000147305 19 8 0.000108684 0.000009352 0.000043378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396874 RMS 0.000092395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021648331 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.16732 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943487 -0.744366 -1.012387 2 6 0 1.968367 -1.416399 -0.194818 3 6 0 2.872612 -0.728857 0.528551 4 6 0 2.872185 0.729440 0.528400 5 6 0 1.967348 1.416283 -0.194889 6 6 0 0.942577 0.743465 -1.011950 7 1 0 1.959066 -2.506508 -0.206810 8 1 0 3.628798 -1.228361 1.132613 9 1 0 3.628204 1.229528 1.132184 10 1 0 1.957339 2.506394 -0.207055 11 6 0 0.056104 1.469374 -1.713618 12 1 0 0.047437 2.549194 -1.724688 13 1 0 -0.718920 1.038418 -2.332189 14 6 0 0.058619 -1.470940 -1.715397 15 1 0 -0.716196 -1.040501 -2.334572 16 1 0 0.051306 -2.550745 -1.727149 17 16 0 -2.121646 -0.005430 0.890338 18 8 0 -2.007829 0.007543 2.290929 19 8 0 -3.134817 0.004974 -0.084974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473237 0.000000 3 C 2.469059 1.346713 0.000000 4 C 2.875066 2.438146 1.458296 0.000000 5 C 2.526855 2.832682 2.438133 1.346711 0.000000 6 C 1.487831 2.526849 2.875050 2.469061 1.473237 7 H 2.187579 1.090215 2.129640 3.441755 3.922818 8 H 3.470760 2.134118 1.089134 2.184153 3.393644 9 H 3.962720 3.393659 2.184162 1.089132 2.134115 10 H 3.499128 3.922828 3.441756 2.129648 1.090225 11 C 2.485924 3.780369 4.218086 3.674841 2.441763 12 H 3.486806 4.664376 4.878967 4.045629 2.703670 13 H 2.771965 4.220899 4.919979 4.601572 3.453529 14 C 1.343549 2.441777 3.674853 4.218110 3.780377 15 H 2.142526 3.453509 4.601536 4.919936 4.220834 16 H 2.137727 2.703684 4.045643 4.878983 4.664370 17 S 3.682584 4.460561 5.059332 5.060571 4.463054 18 O 4.493053 4.900681 5.240893 5.238528 4.895495 19 O 4.249020 5.298571 6.083102 6.081542 5.294900 6 7 8 9 10 6 C 0.000000 7 H 3.499118 0.000000 8 H 3.962705 2.493134 0.000000 9 H 3.470759 4.305449 2.457889 0.000000 10 H 2.187583 5.012903 4.305448 2.493138 0.000000 11 C 1.343545 4.658258 5.304992 4.573403 2.638151 12 H 2.137739 5.614126 5.938034 4.767089 2.439830 13 H 2.142568 4.924971 6.003814 5.562004 3.719343 14 C 2.485922 2.638169 4.573421 5.305015 4.658264 15 H 2.771893 3.719351 5.561981 6.003769 4.924895 16 H 3.486789 2.439865 4.767116 5.938052 5.614117 17 S 3.683613 4.910329 5.884034 5.885948 4.914433 18 O 4.489486 5.319342 5.885636 5.882245 5.311002 19 O 4.246150 5.680672 6.982129 6.979933 5.674686 11 12 13 14 15 11 C 0.000000 12 H 1.079912 0.000000 13 H 1.081210 1.799668 0.000000 14 C 2.940316 4.020161 2.698495 0.000000 15 H 2.698426 3.720350 2.078922 1.081200 0.000000 16 H 4.020145 5.099942 3.720404 1.079894 1.799683 17 S 3.701112 4.250810 3.666325 3.700153 3.666975 18 O 4.736366 5.177768 4.908890 4.744129 4.915482 19 O 3.870262 4.391863 3.457534 3.877452 3.464598 16 17 18 19 16 H 0.000000 17 S 4.248716 0.000000 18 O 5.189395 1.405267 0.000000 19 O 4.402251 1.406364 2.629643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964631 0.5632324 0.5347480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6039731477 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\cheletropicIRC.chk" B after Tr= 0.000364 -0.000001 -0.000431 Rot= 1.000000 -0.000002 0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894084414E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.18D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.80D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068921 -0.000002353 -0.000080362 2 6 0.000043575 0.000002788 -0.000045333 3 6 0.000013325 -0.000001901 -0.000015058 4 6 0.000013070 0.000001672 -0.000014524 5 6 0.000042454 -0.000002905 -0.000044145 6 6 0.000068038 0.000001691 -0.000078614 7 1 0.000003773 0.000000313 -0.000004093 8 1 -0.000001729 0.000000384 -0.000000002 9 1 -0.000001752 -0.000000406 0.000000041 10 1 0.000003614 -0.000000308 -0.000003944 11 6 0.000091751 -0.000002359 -0.000104926 12 1 0.000007605 -0.000000157 -0.000009031 13 1 0.000010035 0.000000091 -0.000010198 14 6 0.000095871 0.000002440 -0.000109056 15 1 0.000010486 -0.000000109 -0.000010568 16 1 0.000008117 0.000000185 -0.000009565 17 16 -0.000221648 -0.000022744 0.000371230 18 8 -0.000369676 0.000013844 0.000126020 19 8 0.000114169 0.000009836 0.000042127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371230 RMS 0.000086547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024666183 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.41159 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41159 2 -0.01735 -14.16732 3 -0.01731 -13.92305 4 -0.01727 -13.67878 5 -0.01722 -13.43451 6 -0.01717 -13.19023 7 -0.01712 -12.94595 8 -0.01706 -12.70168 9 -0.01700 -12.45740 10 -0.01694 -12.21312 11 -0.01688 -11.96884 12 -0.01681 -11.72456 13 -0.01673 -11.48027 14 -0.01666 -11.23599 15 -0.01658 -10.99171 16 -0.01650 -10.74743 17 -0.01641 -10.50314 18 -0.01632 -10.25886 19 -0.01623 -10.01458 20 -0.01613 -9.77029 21 -0.01604 -9.52601 22 -0.01593 -9.28173 23 -0.01583 -9.03745 24 -0.01572 -8.79316 25 -0.01560 -8.54888 26 -0.01548 -8.30460 27 -0.01536 -8.06032 28 -0.01523 -7.81603 29 -0.01509 -7.57175 30 -0.01495 -7.32747 31 -0.01480 -7.08319 32 -0.01464 -6.83891 33 -0.01447 -6.59463 34 -0.01429 -6.35035 35 -0.01409 -6.10607 36 -0.01388 -5.86179 37 -0.01366 -5.61751 38 -0.01341 -5.37323 39 -0.01315 -5.12895 40 -0.01286 -4.88469 41 -0.01255 -4.64042 42 -0.01221 -4.39617 43 -0.01184 -4.15193 44 -0.01143 -3.90769 45 -0.01098 -3.66347 46 -0.01049 -3.41924 47 -0.00994 -3.17502 48 -0.00935 -2.93081 49 -0.00869 -2.68659 50 -0.00797 -2.44236 51 -0.00718 -2.19814 52 -0.00633 -1.95390 53 -0.00543 -1.70966 54 -0.00448 -1.46541 55 -0.00351 -1.22116 56 -0.00254 -0.97691 57 -0.00162 -0.73266 58 -0.00082 -0.48843 59 -0.00023 -0.24422 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00137 0.48843 63 -0.00340 0.73267 64 -0.00647 0.97693 65 -0.01053 1.22118 66 -0.01536 1.46544 67 -0.02077 1.70969 68 -0.02655 1.95394 69 -0.03252 2.19819 70 -0.03854 2.44244 71 -0.04448 2.68669 72 -0.05024 2.93094 73 -0.05572 3.17519 74 -0.06082 3.41942 75 -0.06549 3.66364 76 -0.06964 3.90782 77 -0.07325 4.15194 78 -0.07631 4.39594 79 -0.07884 4.63978 80 -0.08093 4.88353 81 -0.08268 5.12735 82 -0.08415 5.37130 83 -0.08540 5.61533 84 -0.08648 5.85935 85 -0.08741 6.10331 86 -0.08822 6.34723 87 -0.08896 6.59118 88 -0.08963 6.83521 89 -0.09026 7.07933 90 -0.09087 7.32351 91 -0.09146 7.56774 92 -0.09202 7.81200 93 -0.09257 8.05626 94 -0.09311 8.30054 95 -0.09362 8.54482 96 -0.09413 8.78909 97 -0.09462 9.03338 98 -0.09510 9.27766 99 -0.09556 9.52194 100 -0.09601 9.76622 101 -0.09645 10.01050 102 -0.09688 10.25478 103 -0.09729 10.49906 104 -0.09769 10.74335 105 -0.09807 10.98763 106 -0.09845 11.23191 107 -0.09881 11.47619 108 -0.09916 11.72047 109 -0.09950 11.96476 110 -0.09983 12.20904 111 -0.10015 12.45332 112 -0.10045 12.69760 113 -0.10075 12.94188 114 -0.10103 13.18617 115 -0.10131 13.43045 116 -0.10157 13.67473 117 -0.10182 13.91901 118 -0.10207 14.16330 119 -0.10230 14.40758 120 -0.10253 14.65186 121 -0.10274 14.89614 122 -0.10295 15.14043 123 -0.10315 15.38471 124 -0.10333 15.62899 125 -0.10351 15.87327 126 -0.10369 16.11755 127 -0.10385 16.36183 128 -0.10401 16.60612 129 -0.10415 16.85040 130 -0.10429 17.09468 131 -0.10443 17.33896 132 -0.10455 17.58324 133 -0.10467 17.82753 134 -0.10478 18.07181 135 -0.10488 18.31609 136 -0.10498 18.56037 137 -0.10507 18.80465 138 -0.10515 19.04894 139 -0.10523 19.29322 140 -0.10530 19.53750 141 -0.10536 19.78179 142 -0.10541 20.02607 143 -0.10547 20.27036 144 -0.10551 20.51464 145 -0.10555 20.75893 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943487 -0.744366 -1.012387 2 6 0 1.968367 -1.416399 -0.194818 3 6 0 2.872612 -0.728857 0.528551 4 6 0 2.872185 0.729440 0.528400 5 6 0 1.967348 1.416283 -0.194889 6 6 0 0.942577 0.743465 -1.011950 7 1 0 1.959066 -2.506508 -0.206810 8 1 0 3.628798 -1.228361 1.132613 9 1 0 3.628204 1.229528 1.132184 10 1 0 1.957339 2.506394 -0.207055 11 6 0 0.056104 1.469374 -1.713618 12 1 0 0.047437 2.549194 -1.724688 13 1 0 -0.718920 1.038418 -2.332189 14 6 0 0.058619 -1.470940 -1.715397 15 1 0 -0.716196 -1.040501 -2.334572 16 1 0 0.051306 -2.550745 -1.727149 17 16 0 -2.121646 -0.005430 0.890338 18 8 0 -2.007829 0.007543 2.290929 19 8 0 -3.134817 0.004974 -0.084974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473237 0.000000 3 C 2.469059 1.346713 0.000000 4 C 2.875066 2.438146 1.458296 0.000000 5 C 2.526855 2.832682 2.438133 1.346711 0.000000 6 C 1.487831 2.526849 2.875050 2.469061 1.473237 7 H 2.187579 1.090215 2.129640 3.441755 3.922818 8 H 3.470760 2.134118 1.089134 2.184153 3.393644 9 H 3.962720 3.393659 2.184162 1.089132 2.134115 10 H 3.499128 3.922828 3.441756 2.129648 1.090225 11 C 2.485924 3.780369 4.218086 3.674841 2.441763 12 H 3.486806 4.664376 4.878967 4.045629 2.703670 13 H 2.771965 4.220899 4.919979 4.601572 3.453529 14 C 1.343549 2.441777 3.674853 4.218110 3.780377 15 H 2.142526 3.453509 4.601536 4.919936 4.220834 16 H 2.137727 2.703684 4.045643 4.878983 4.664370 17 S 3.682584 4.460561 5.059332 5.060571 4.463054 18 O 4.493053 4.900681 5.240893 5.238528 4.895495 19 O 4.249020 5.298571 6.083102 6.081542 5.294900 6 7 8 9 10 6 C 0.000000 7 H 3.499118 0.000000 8 H 3.962705 2.493134 0.000000 9 H 3.470759 4.305449 2.457889 0.000000 10 H 2.187583 5.012903 4.305448 2.493138 0.000000 11 C 1.343545 4.658258 5.304992 4.573403 2.638151 12 H 2.137739 5.614126 5.938034 4.767089 2.439830 13 H 2.142568 4.924971 6.003814 5.562004 3.719343 14 C 2.485922 2.638169 4.573421 5.305015 4.658264 15 H 2.771893 3.719351 5.561981 6.003769 4.924895 16 H 3.486789 2.439865 4.767116 5.938052 5.614117 17 S 3.683613 4.910329 5.884034 5.885948 4.914433 18 O 4.489486 5.319342 5.885636 5.882245 5.311002 19 O 4.246150 5.680672 6.982129 6.979933 5.674686 11 12 13 14 15 11 C 0.000000 12 H 1.079912 0.000000 13 H 1.081210 1.799668 0.000000 14 C 2.940316 4.020161 2.698495 0.000000 15 H 2.698426 3.720350 2.078922 1.081200 0.000000 16 H 4.020145 5.099942 3.720404 1.079894 1.799683 17 S 3.701112 4.250810 3.666325 3.700153 3.666975 18 O 4.736366 5.177768 4.908890 4.744129 4.915482 19 O 3.870262 4.391863 3.457534 3.877452 3.464598 16 17 18 19 16 H 0.000000 17 S 4.248716 0.000000 18 O 5.189395 1.405267 0.000000 19 O 4.402251 1.406364 2.629643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964631 0.5632324 0.5347480 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00104 0.00952 0.39491 -0.29805 -0.30593 2 1PX -0.00116 -0.00199 0.03832 0.14467 -0.00094 3 1PY 0.00022 0.00093 0.04477 -0.01625 0.20503 4 1PZ 0.00017 -0.00096 0.03217 0.11375 -0.00181 5 2 C 1S 0.00001 0.00421 0.34882 0.14056 -0.37624 6 1PX -0.00023 -0.00097 -0.00424 0.14032 0.03196 7 1PY 0.00002 0.00139 0.11781 0.05650 -0.00118 8 1PZ -0.00003 -0.00083 -0.00275 0.11198 0.02500 9 3 C 1S -0.00012 0.00279 0.33121 0.37185 -0.17152 10 1PX -0.00002 -0.00105 -0.09028 -0.02343 0.06560 11 1PY 0.00000 0.00039 0.04638 0.06094 0.11825 12 1PZ 0.00002 -0.00090 -0.07200 -0.01876 0.05238 13 4 C 1S -0.00012 0.00279 0.33117 0.37181 0.17153 14 1PX -0.00002 -0.00105 -0.09026 -0.02340 -0.06571 15 1PY 0.00000 -0.00040 -0.04647 -0.06098 0.11819 16 1PZ 0.00002 -0.00090 -0.07197 -0.01875 -0.05238 17 5 C 1S 0.00002 0.00421 0.34877 0.14056 0.37627 18 1PX -0.00024 -0.00096 -0.00417 0.14036 -0.03201 19 1PY -0.00002 -0.00139 -0.11781 -0.05639 -0.00123 20 1PZ -0.00004 -0.00083 -0.00273 0.11192 -0.02496 21 6 C 1S 0.00108 0.00952 0.39487 -0.29800 0.30602 22 1PX -0.00118 -0.00199 0.03838 0.14471 0.00067 23 1PY -0.00020 -0.00093 -0.04477 0.01639 0.20502 24 1PZ 0.00017 -0.00096 0.03214 0.11366 0.00194 25 7 H 1S 0.00004 0.00141 0.10909 0.03294 -0.17366 26 8 H 1S -0.00005 0.00069 0.09722 0.14312 -0.06869 27 9 H 1S -0.00005 0.00069 0.09720 0.14309 0.06869 28 10 H 1S 0.00005 0.00141 0.10906 0.03294 0.17366 29 11 C 1S 0.00157 0.00852 0.19149 -0.33302 0.30889 30 1PX -0.00075 -0.00003 0.06950 -0.05138 0.08720 31 1PY -0.00068 -0.00273 -0.06279 0.08563 -0.00882 32 1PZ 0.00066 0.00155 0.05563 -0.04138 0.06983 33 12 H 1S 0.00059 0.00281 0.06347 -0.11309 0.13999 34 13 H 1S 0.00167 0.00539 0.06855 -0.14795 0.09079 35 14 C 1S 0.00151 0.00853 0.19153 -0.33309 -0.30884 36 1PX -0.00074 -0.00003 0.06938 -0.05123 -0.08711 37 1PY 0.00067 0.00273 0.06284 -0.08567 -0.00885 38 1PZ 0.00063 0.00155 0.05574 -0.04151 -0.06990 39 15 H 1S 0.00164 0.00538 0.06856 -0.14798 -0.09077 40 16 H 1S 0.00056 0.00281 0.06349 -0.11313 -0.13999 41 17 S 1S 0.63470 0.00558 0.00208 -0.00333 -0.00005 42 1PX -0.18375 -0.21346 0.00954 -0.01006 0.00000 43 1PY 0.00484 -0.00044 0.00001 0.00000 0.00305 44 1PZ 0.09200 -0.44678 0.00462 0.00059 0.00000 45 1D 0 0.08980 -0.05038 0.00080 -0.00050 -0.00001 46 1D+1 0.07488 0.04880 -0.00124 0.00123 0.00000 47 1D-1 0.00049 -0.00164 0.00003 -0.00002 -0.00012 48 1D+2 0.03126 0.02974 -0.00059 0.00055 0.00000 49 1D-2 -0.00048 -0.00070 0.00002 -0.00001 0.00008 50 18 O 1S 0.45519 -0.58095 0.00927 -0.00461 -0.00003 51 1PX -0.05037 -0.00376 0.00127 -0.00181 0.00000 52 1PY -0.00176 0.00203 -0.00003 0.00001 0.00074 53 1PZ -0.25628 0.17745 -0.00305 0.00168 0.00001 54 19 O 1S 0.44517 0.58843 -0.01267 0.01083 -0.00002 55 1PX 0.16422 0.14300 -0.00144 -0.00081 0.00000 56 1PY -0.00123 -0.00174 0.00004 -0.00003 0.00102 57 1PZ 0.19917 0.11298 -0.00339 0.00370 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 1 1 C 1S -0.14302 -0.16699 -0.22393 0.00423 0.19707 2 1PX 0.13018 -0.19226 0.02921 0.00208 0.12814 3 1PY 0.09486 -0.07120 -0.31043 0.00065 -0.11175 4 1PZ 0.10310 -0.15357 0.02162 -0.00619 0.10285 5 2 C 1S 0.28580 -0.20991 0.27561 -0.00419 0.14151 6 1PX 0.15028 0.12389 0.02804 -0.00014 -0.22346 7 1PY 0.01429 -0.01244 -0.20763 0.00210 -0.01766 8 1PZ 0.12018 0.09864 0.02206 -0.00237 -0.17810 9 3 C 1S 0.28999 0.28513 -0.09216 0.00209 -0.23898 10 1PX -0.05707 0.14792 -0.08401 0.00307 -0.06628 11 1PY -0.19028 0.12360 -0.20391 0.00371 0.14435 12 1PZ -0.04565 0.11819 -0.06736 0.00139 -0.05285 13 4 C 1S -0.29007 0.28508 -0.09216 0.00217 0.23904 14 1PX 0.05720 0.14799 -0.08416 0.00308 0.06625 15 1PY -0.19021 -0.12352 0.20384 -0.00366 0.14438 16 1PZ 0.04569 0.11819 -0.06738 0.00140 0.05282 17 5 C 1S -0.28582 -0.20988 0.27563 -0.00424 -0.14151 18 1PX -0.15037 0.12385 0.02785 -0.00007 0.22353 19 1PY 0.01420 0.01254 0.20761 -0.00210 -0.01743 20 1PZ -0.12011 0.09860 0.02204 -0.00230 0.17807 21 6 C 1S 0.14306 -0.16695 -0.22386 0.00415 -0.19713 22 1PX -0.13046 -0.19244 0.02887 0.00203 -0.12825 23 1PY 0.09475 0.07108 0.31049 -0.00069 -0.11176 24 1PZ -0.10289 -0.15338 0.02177 -0.00620 -0.10271 25 7 H 1S 0.11763 -0.08610 0.24982 -0.00319 0.07748 26 8 H 1S 0.14195 0.19275 -0.04385 0.00171 -0.19522 27 9 H 1S -0.14197 0.19270 -0.04385 0.00177 0.19526 28 10 H 1S -0.11763 -0.08608 0.24979 -0.00321 -0.07744 29 11 C 1S 0.34710 0.29645 0.17153 0.00350 0.25733 30 1PX 0.02862 -0.08567 -0.04445 0.00487 -0.16921 31 1PY -0.00953 0.01007 0.17986 -0.00001 0.06830 32 1PZ 0.02333 -0.06769 -0.03543 -0.00258 -0.13414 33 12 H 1S 0.15399 0.14381 0.18701 0.00135 0.16764 34 13 H 1S 0.13693 0.19893 0.07613 -0.00030 0.21166 35 14 C 1S -0.34706 0.29648 0.17155 0.00345 -0.25726 36 1PX -0.02858 -0.08564 -0.04424 0.00496 0.16895 37 1PY -0.00952 -0.01016 -0.17994 0.00004 0.06842 38 1PZ -0.02334 -0.06779 -0.03562 -0.00255 0.13442 39 15 H 1S -0.13692 0.19897 0.07615 -0.00037 -0.21164 40 16 H 1S -0.15400 0.14386 0.18706 0.00131 -0.16761 41 17 S 1S -0.00005 0.00435 -0.00536 -0.51893 0.00007 42 1PX 0.00001 0.00521 -0.00298 -0.05929 0.00005 43 1PY 0.00337 0.00000 0.00000 0.00156 0.00375 44 1PZ 0.00000 -0.00294 0.00126 0.02824 -0.00002 45 1D 0 0.00000 0.00045 0.00027 0.01495 0.00000 46 1D+1 0.00000 -0.00071 0.00011 0.01166 -0.00001 47 1D-1 -0.00017 0.00001 0.00000 0.00011 -0.00022 48 1D+2 0.00000 -0.00053 -0.00012 0.00651 -0.00001 49 1D-2 0.00005 0.00001 0.00000 -0.00014 -0.00016 50 18 O 1S -0.00002 0.00014 0.00471 0.52038 -0.00010 51 1PX 0.00000 0.00131 -0.00094 0.01197 0.00001 52 1PY 0.00093 0.00000 0.00001 0.00305 0.00160 53 1PZ 0.00000 -0.00109 0.00238 0.30229 -0.00007 54 19 O 1S -0.00001 -0.00778 0.00355 0.52102 -0.00009 55 1PX 0.00001 0.00368 -0.00182 -0.22666 0.00008 56 1PY 0.00148 0.00000 0.00001 0.00251 0.00302 57 1PZ -0.00002 -0.00264 -0.00147 -0.20118 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 1 1 C 1S -0.09869 0.02689 0.21128 -0.00148 -0.00144 2 1PX 0.10911 0.13367 -0.11887 0.00219 -0.01306 3 1PY 0.08556 -0.25927 -0.07932 -0.00068 -0.00468 4 1PZ 0.08617 0.10525 -0.09284 -0.00342 0.04939 5 2 C 1S -0.00918 -0.07305 -0.17409 -0.00073 0.00151 6 1PX 0.04970 -0.22266 0.02091 0.00092 -0.03346 7 1PY 0.28391 0.09899 0.21909 -0.00303 -0.00480 8 1PZ 0.04014 -0.17787 0.01766 -0.00150 0.00591 9 3 C 1S -0.03069 0.02996 0.18645 -0.00003 -0.00137 10 1PX -0.27499 0.08981 0.11121 0.00208 0.00171 11 1PY 0.13988 0.30583 -0.08140 0.00009 0.01173 12 1PZ -0.21944 0.07189 0.08913 0.00102 0.02680 13 4 C 1S -0.03065 0.02994 -0.18647 0.00002 -0.00138 14 1PX -0.27485 0.08998 -0.11121 -0.00194 0.00173 15 1PY -0.14007 -0.30577 -0.08148 -0.00061 -0.01173 16 1PZ -0.21932 0.07197 -0.08920 -0.00003 0.02675 17 5 C 1S -0.00926 -0.07306 0.17411 0.00074 0.00152 18 1PX 0.04991 -0.22271 -0.02096 -0.00230 -0.03337 19 1PY -0.28381 -0.09914 0.21900 -0.00290 0.00481 20 1PZ 0.04016 -0.17769 -0.01782 0.00158 0.00583 21 6 C 1S -0.09868 0.02693 -0.21133 0.00138 -0.00144 22 1PX 0.10915 0.13334 0.11925 -0.00270 -0.01289 23 1PY -0.08547 0.25939 -0.07911 -0.00013 0.00466 24 1PZ 0.08607 0.10533 0.09249 0.00538 0.04918 25 7 H 1S -0.18697 -0.09065 -0.24363 0.00186 0.00482 26 8 H 1S -0.26312 -0.00812 0.20668 0.00135 0.00718 27 9 H 1S -0.26302 -0.00813 -0.20673 -0.00112 0.00716 28 10 H 1S -0.18696 -0.09064 0.24357 -0.00174 0.00485 29 11 C 1S 0.09011 0.03191 0.03312 -0.00359 -0.00735 30 1PX -0.20412 0.14653 -0.20527 -0.00602 -0.02718 31 1PY 0.09698 0.28863 0.25189 -0.00649 0.00843 32 1PZ -0.16226 0.11581 -0.16425 0.00543 0.02182 33 12 H 1S 0.10651 0.19696 0.19471 -0.00593 0.00262 34 13 H 1S 0.18307 -0.17917 0.10915 0.00188 0.00292 35 14 C 1S 0.09008 0.03190 -0.03306 0.00325 -0.00746 36 1PX -0.20384 0.14681 0.20487 0.00523 -0.02742 37 1PY -0.09718 -0.28866 0.25200 -0.00701 -0.00838 38 1PZ -0.16261 0.11574 0.16453 -0.00429 0.02205 39 15 H 1S 0.18308 -0.17924 -0.10913 -0.00208 0.00291 40 16 H 1S 0.10654 0.19707 -0.19467 0.00613 0.00252 41 17 S 1S 0.00022 -0.00190 0.00000 -0.00004 0.11899 42 1PX 0.00412 -0.01706 0.00005 0.01271 0.50041 43 1PY 0.00005 -0.00023 0.00364 0.61447 -0.01304 44 1PZ -0.00410 0.01326 -0.00002 -0.00669 -0.23425 45 1D 0 0.00097 -0.00219 0.00000 -0.00036 0.07385 46 1D+1 0.00023 -0.00127 0.00000 0.00085 0.09040 47 1D-1 0.00000 0.00000 -0.00006 0.01972 -0.00071 48 1D+2 -0.00051 0.00089 -0.00001 -0.00191 -0.02150 49 1D-2 0.00001 -0.00001 -0.00036 -0.04142 0.00187 50 18 O 1S 0.00387 -0.01099 -0.00002 -0.00001 0.08325 51 1PX 0.00291 -0.01341 0.00003 0.01149 0.56422 52 1PY 0.00007 -0.00030 0.00264 0.55593 -0.01197 53 1PZ 0.00243 -0.00788 -0.00005 -0.00610 -0.01407 54 19 O 1S -0.00092 -0.00099 -0.00001 -0.00001 0.08811 55 1PX 0.00542 -0.01410 0.00006 0.01154 0.36241 56 1PY 0.00004 -0.00018 0.00403 0.55704 -0.01235 57 1PZ -0.00572 0.01572 -0.00003 -0.00605 -0.43501 16 17 18 19 20 O O O O O Eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 1 1 C 1S 0.00078 0.04475 -0.05660 0.00878 0.00110 2 1PX 0.00273 0.13903 -0.24771 -0.11607 -0.25667 3 1PY -0.00094 0.01851 -0.23949 0.04374 0.00593 4 1PZ 0.00962 0.11137 -0.19014 -0.09245 0.32583 5 2 C 1S 0.00099 0.06405 -0.02500 0.07307 -0.00153 6 1PX -0.00879 0.02190 0.15781 0.08305 -0.22176 7 1PY -0.00195 0.45725 0.05695 -0.09938 0.00418 8 1PZ -0.00378 0.01943 0.13095 0.06572 0.28477 9 3 C 1S -0.00065 0.03060 0.05024 -0.06422 -0.00099 10 1PX 0.00467 -0.23861 -0.22216 -0.11278 -0.21668 11 1PY 0.00426 0.02610 0.07648 0.01746 -0.01287 12 1PZ 0.00610 -0.19008 -0.17312 -0.09060 0.27385 13 4 C 1S -0.00066 -0.03056 0.05029 0.06425 -0.00096 14 1PX 0.00470 0.23860 -0.22234 0.11336 -0.21650 15 1PY -0.00426 0.02637 -0.07667 0.01693 0.01281 16 1PZ 0.00612 0.18977 -0.17318 0.08996 0.27394 17 5 C 1S 0.00098 -0.06406 -0.02495 -0.07299 -0.00168 18 1PX -0.00878 -0.02193 0.15776 -0.08275 -0.22158 19 1PY 0.00201 0.45718 -0.05730 -0.09926 -0.00421 20 1PZ -0.00378 -0.01948 0.13099 -0.06660 0.28477 21 6 C 1S 0.00076 -0.04478 -0.05652 -0.00887 0.00086 22 1PX 0.00273 -0.13929 -0.24800 0.11697 -0.25629 23 1PY 0.00094 0.01867 0.23930 0.04419 -0.00633 24 1PZ 0.00960 -0.11157 -0.18966 0.09143 0.32610 25 7 H 1S 0.00207 -0.29796 -0.06117 0.10140 -0.00508 26 8 H 1S 0.00312 -0.18883 -0.18583 -0.13989 0.00505 27 9 H 1S 0.00313 0.18874 -0.18594 0.13973 0.00516 28 10 H 1S 0.00211 0.29789 -0.06149 -0.10120 -0.00506 29 11 C 1S -0.00263 -0.02284 0.02193 -0.04103 0.00112 30 1PX -0.00664 0.11445 0.25974 0.14094 -0.16543 31 1PY 0.00173 -0.03674 -0.12143 0.45433 0.00927 32 1PZ 0.00221 0.09053 0.21176 0.11056 0.20868 33 12 H 1S 0.00003 -0.03110 -0.08499 0.30447 0.00656 34 13 H 1S 0.00191 -0.09358 -0.18484 -0.24708 -0.00363 35 14 C 1S -0.00265 0.02284 0.02195 0.04101 0.00133 36 1PX -0.00667 -0.11393 0.25948 -0.14098 -0.16631 37 1PY -0.00169 -0.03672 0.12163 0.45458 -0.00815 38 1PZ 0.00221 -0.09053 0.21222 -0.11119 0.20804 39 15 H 1S 0.00194 0.09334 -0.18493 0.24733 -0.00266 40 16 H 1S -0.00001 0.03102 -0.08499 -0.30477 0.00559 41 17 S 1S -0.00039 0.00000 0.00490 0.00000 -0.00588 42 1PX -0.15596 0.00010 0.01754 0.00016 -0.03027 43 1PY -0.00044 0.00339 -0.00019 0.00596 0.00004 44 1PZ -0.33527 -0.00003 -0.01461 -0.00007 0.01744 45 1D 0 -0.03664 0.00000 0.00156 -0.00001 -0.01051 46 1D+1 0.03589 0.00001 0.00551 0.00004 -0.01536 47 1D-1 -0.00119 0.00036 -0.00004 0.00110 0.00005 48 1D+2 0.02152 -0.00001 0.00014 -0.00002 0.00111 49 1D-2 -0.00049 -0.00014 0.00004 -0.00030 -0.00010 50 18 O 1S 0.33418 -0.00001 0.00847 -0.00001 -0.00466 51 1PX -0.05029 0.00011 0.02671 0.00024 -0.06161 52 1PY 0.00718 0.00408 -0.00004 0.00903 0.00018 53 1PZ 0.56136 -0.00007 0.00957 -0.00013 0.00638 54 19 O 1S -0.33248 0.00002 -0.00177 0.00002 0.00071 55 1PX 0.47098 0.00004 0.02139 0.00009 -0.05087 56 1PY -0.00641 0.00239 -0.00033 0.00378 0.00038 57 1PZ 0.31255 -0.00004 -0.00753 -0.00005 0.03008 21 22 23 24 25 O O O O O Eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 1 1 C 1S 0.06503 0.06448 0.00131 -0.00033 -0.02193 2 1PX -0.00929 0.22684 0.00601 -0.00139 0.09778 3 1PY 0.17713 -0.01315 -0.00018 0.01286 -0.36792 4 1PZ -0.01995 0.18027 0.00288 -0.00287 0.07437 5 2 C 1S -0.07041 0.02181 0.00087 0.00029 0.02875 6 1PX 0.16265 -0.26642 -0.00520 -0.00241 -0.08839 7 1PY 0.16255 0.04748 0.00133 -0.01248 0.29221 8 1PZ 0.11790 -0.21254 -0.00548 0.00507 -0.07075 9 3 C 1S -0.01534 0.02677 0.00040 0.00054 -0.01992 10 1PX -0.00466 0.23013 0.00509 -0.00598 0.04915 11 1PY -0.39166 0.00702 0.00002 0.01401 -0.28463 12 1PZ -0.01630 0.18370 0.00329 0.00515 0.03839 13 4 C 1S -0.01521 -0.02678 -0.00041 0.00055 -0.01988 14 1PX -0.00470 -0.22988 -0.00487 -0.00588 0.04888 15 1PY 0.39168 0.00710 0.00049 -0.01402 0.28467 16 1PZ -0.01623 -0.18409 -0.00350 0.00522 0.03867 17 5 C 1S -0.07050 -0.02182 -0.00089 0.00031 0.02874 18 1PX 0.16257 0.26676 0.00532 -0.00250 -0.08875 19 1PY -0.16269 0.04747 0.00091 0.01246 -0.29238 20 1PZ 0.11775 0.21210 0.00530 0.00497 -0.07027 21 6 C 1S 0.06505 -0.06449 -0.00130 -0.00031 -0.02187 22 1PX -0.00891 -0.22680 -0.00598 -0.00128 0.09717 23 1PY -0.17707 -0.01314 0.00025 -0.01286 0.36801 24 1PZ -0.01975 -0.18032 -0.00279 -0.00282 0.07504 25 7 H 1S -0.16192 -0.02427 -0.00058 0.01090 -0.24217 26 8 H 1S 0.12020 0.23391 0.00484 -0.00625 0.15085 27 9 H 1S 0.12045 -0.23383 -0.00463 -0.00617 0.15096 28 10 H 1S -0.16214 0.02409 0.00021 0.01090 -0.24224 29 11 C 1S 0.02787 0.03559 -0.00009 0.00077 0.02520 30 1PX 0.11442 0.23838 0.00541 -0.00255 -0.01827 31 1PY 0.29555 0.07253 0.00312 0.00194 -0.20186 32 1PZ 0.08274 0.18994 0.00740 -0.00708 -0.01599 33 12 H 1S 0.23354 0.07639 0.00253 0.00249 -0.16571 34 13 H 1S -0.18662 -0.21106 -0.00614 0.00127 0.11516 35 14 C 1S 0.02792 -0.03556 0.00006 0.00077 0.02522 36 1PX 0.11466 -0.23801 -0.00530 -0.00243 -0.01805 37 1PY -0.29485 0.07237 0.00318 -0.00200 0.20173 38 1PZ 0.08254 -0.19034 -0.00714 -0.00698 -0.01615 39 15 H 1S -0.18640 0.21103 0.00608 0.00116 0.11502 40 16 H 1S 0.23314 -0.07642 -0.00261 0.00254 -0.16561 41 17 S 1S 0.00214 -0.00001 0.00000 -0.00005 -0.00062 42 1PX 0.00893 0.00005 0.00006 0.03272 -0.00047 43 1PY -0.00002 0.00184 -0.00161 0.00004 0.00001 44 1PZ -0.00623 -0.00001 0.00020 0.06452 0.00331 45 1D 0 -0.00003 -0.00010 0.00318 -0.13742 -0.00458 46 1D+1 0.00568 0.00010 -0.00257 0.13051 0.00417 47 1D-1 -0.00003 0.00461 -0.18978 -0.00389 -0.00002 48 1D+2 0.00109 0.00004 -0.00142 0.07954 0.00263 49 1D-2 0.00002 0.00192 -0.08987 -0.00161 0.00000 50 18 O 1S 0.00338 0.00000 0.00001 0.00295 -0.00041 51 1PX 0.02358 0.00049 -0.01230 0.68536 0.02241 52 1PY 0.00004 0.01839 -0.69069 -0.01136 -0.00003 53 1PZ 0.00473 -0.00020 0.00781 0.07690 0.00111 54 19 O 1S -0.00098 0.00001 -0.00001 -0.00203 -0.00028 55 1PX 0.01049 -0.00036 0.01326 -0.37367 -0.01459 56 1PY -0.00015 -0.01434 0.69124 0.01205 0.00003 57 1PZ 0.00287 0.00025 -0.00582 0.57903 0.01991 26 27 28 29 30 O O O O V Eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 -0.03312 1 1 C 1S 0.00094 0.00112 -0.00206 0.00000 -0.00039 2 1PX 0.21920 0.22012 0.02034 0.14101 0.15803 3 1PY 0.00101 -0.00091 -0.00129 -0.00093 0.00109 4 1PZ -0.27755 -0.27722 -0.02379 -0.18006 -0.19562 5 2 C 1S 0.00024 -0.00018 -0.00007 0.00022 -0.00049 6 1PX -0.14532 0.26603 -0.00251 -0.23268 0.22429 7 1PY -0.00056 0.00170 0.00085 -0.00077 0.00072 8 1PZ 0.18164 -0.33291 0.00250 0.29116 -0.28098 9 3 C 1S 0.00015 0.00045 -0.00004 0.00003 -0.00003 10 1PX -0.27969 0.15950 -0.01158 -0.20229 -0.20611 11 1PY -0.00009 0.00020 -0.00057 -0.00016 -0.00042 12 1PZ 0.34984 -0.20069 0.01458 0.25299 0.25777 13 4 C 1S 0.00018 -0.00046 -0.00004 -0.00004 -0.00001 14 1PX -0.27956 -0.15972 -0.01200 0.20238 -0.20593 15 1PY 0.00003 -0.00025 0.00057 -0.00013 0.00038 16 1PZ 0.34966 0.20099 0.01511 -0.25316 0.25762 17 5 C 1S 0.00015 0.00011 -0.00007 -0.00024 -0.00054 18 1PX -0.14489 -0.26587 -0.00307 0.23260 0.22427 19 1PY 0.00053 0.00210 -0.00084 -0.00060 -0.00059 20 1PZ 0.18150 0.33324 0.00321 -0.29119 -0.28101 21 6 C 1S 0.00093 -0.00107 -0.00204 -0.00004 -0.00035 22 1PX 0.21896 -0.21996 0.02027 -0.14095 0.15777 23 1PY -0.00058 -0.00193 0.00134 -0.00113 -0.00084 24 1PZ -0.27801 0.27725 -0.02379 0.18023 -0.19567 25 7 H 1S -0.00003 -0.00022 -0.00057 -0.00045 0.00068 26 8 H 1S -0.00001 -0.00027 0.00032 -0.00006 0.00025 27 9 H 1S -0.00007 0.00007 0.00032 0.00007 0.00025 28 10 H 1S -0.00005 0.00065 -0.00057 0.00050 0.00065 29 11 C 1S -0.00048 0.00024 -0.00266 0.00075 0.00209 30 1PX 0.21442 -0.22221 0.01815 -0.28105 -0.27655 31 1PY -0.00003 0.00135 0.00249 0.00065 -0.00042 32 1PZ -0.26839 0.27873 -0.01945 0.35312 0.34951 33 12 H 1S 0.00090 0.00011 0.00144 -0.00059 -0.00126 34 13 H 1S -0.00002 -0.00081 -0.00202 -0.00072 -0.00101 35 14 C 1S -0.00056 -0.00029 -0.00271 -0.00069 0.00205 36 1PX 0.21463 0.22260 0.01801 0.28154 -0.27698 37 1PY 0.00029 0.00162 -0.00248 0.00129 -0.00016 38 1PZ -0.26810 -0.27867 -0.01923 -0.35283 0.34910 39 15 H 1S -0.00006 0.00073 -0.00204 0.00071 -0.00100 40 16 H 1S 0.00100 0.00004 0.00144 0.00057 -0.00129 41 17 S 1S -0.02138 -0.00019 0.51498 0.00040 -0.00281 42 1PX -0.01061 -0.00013 0.26653 0.00018 0.00130 43 1PY 0.00034 -0.00109 -0.00707 0.00281 0.00033 44 1PZ 0.00357 0.00006 -0.12732 -0.00008 -0.00534 45 1D 0 0.01804 0.00013 -0.27349 -0.00020 0.00224 46 1D+1 0.01603 0.00013 -0.24999 -0.00018 -0.00038 47 1D-1 0.00001 -0.00016 -0.00067 -0.00059 0.00003 48 1D+2 0.00089 0.00005 -0.06508 -0.00003 0.00014 49 1D-2 0.00003 0.00183 -0.00010 0.00162 0.00003 50 18 O 1S -0.00165 -0.00001 0.00846 -0.00002 0.00205 51 1PX 0.01923 0.00016 -0.15220 -0.00008 -0.00118 52 1PY -0.00037 -0.00658 0.00855 -0.00619 -0.00028 53 1PZ -0.02520 -0.00012 0.47816 0.00044 -0.00542 54 19 O 1S -0.00248 -0.00002 0.00756 -0.00001 -0.00067 55 1PX 0.04870 0.00012 -0.46445 -0.00041 -0.00450 56 1PY -0.00042 -0.01185 0.00780 -0.00874 -0.00017 57 1PZ -0.01006 0.00002 -0.18446 -0.00018 0.00316 31 32 33 34 35 V V V V V Eigenvalues -- -0.01611 0.01398 0.03361 0.03433 0.08980 1 1 C 1S 0.00043 -0.00302 -0.00146 0.00268 -0.00750 2 1PX -0.00489 -0.00049 0.22910 -0.22920 0.27060 3 1PY -0.00055 -0.00081 0.00262 0.00169 -0.00482 4 1PZ 0.00547 0.00146 -0.28781 0.28573 -0.34023 5 2 C 1S 0.00022 0.00028 0.00153 -0.00008 0.00264 6 1PX -0.00054 0.00503 -0.27024 -0.14650 -0.22063 7 1PY -0.00010 0.00074 -0.00030 -0.00089 0.00015 8 1PZ 0.00049 -0.00778 0.33664 0.18527 0.27227 9 3 C 1S -0.00003 -0.00011 -0.00035 -0.00054 -0.00034 10 1PX 0.00205 -0.00362 0.16395 0.28541 0.21606 11 1PY -0.00001 -0.00012 0.00053 -0.00019 0.00006 12 1PZ -0.00251 0.00445 -0.20434 -0.35663 -0.27009 13 4 C 1S 0.00002 -0.00011 -0.00031 0.00058 0.00025 14 1PX -0.00198 -0.00341 0.16175 -0.28656 -0.21595 15 1PY 0.00000 0.00012 -0.00043 -0.00026 -0.00008 16 1PZ 0.00242 0.00420 -0.20177 0.35816 0.27029 17 5 C 1S -0.00020 0.00031 0.00143 0.00015 -0.00268 18 1PX 0.00045 0.00493 -0.26897 0.14838 0.22085 19 1PY -0.00014 -0.00074 0.00025 -0.00089 0.00026 20 1PZ -0.00046 -0.00769 0.33544 -0.18784 -0.27230 21 6 C 1S -0.00060 -0.00299 -0.00149 -0.00269 0.00746 22 1PX 0.00495 -0.00082 0.23041 0.22728 -0.27015 23 1PY -0.00049 0.00083 -0.00201 0.00218 -0.00534 24 1PZ -0.00550 0.00185 -0.28987 -0.28395 0.34065 25 7 H 1S -0.00013 0.00001 -0.00067 -0.00014 -0.00232 26 8 H 1S 0.00001 0.00035 0.00011 -0.00021 0.00047 27 9 H 1S 0.00001 0.00035 0.00004 0.00019 -0.00053 28 10 H 1S 0.00012 0.00000 -0.00071 0.00004 0.00240 29 11 C 1S -0.00178 -0.00264 0.00196 0.00211 -0.00303 30 1PX 0.00341 0.01150 -0.20632 -0.19573 0.16108 31 1PY 0.00013 0.00087 -0.00044 -0.00059 0.00069 32 1PZ -0.00351 -0.01383 0.26127 0.24831 -0.20600 33 12 H 1S 0.00023 0.00128 -0.00087 -0.00164 0.00272 34 13 H 1S -0.00062 -0.00116 -0.00129 -0.00070 0.00072 35 14 C 1S 0.00162 -0.00275 0.00196 -0.00216 0.00320 36 1PX -0.00266 0.01160 -0.20523 0.19734 -0.16110 37 1PY 0.00005 -0.00085 0.00002 -0.00022 0.00047 38 1PZ 0.00264 -0.01385 0.25928 -0.24986 0.20587 39 15 H 1S 0.00055 -0.00117 -0.00135 0.00070 -0.00071 40 16 H 1S -0.00015 0.00130 -0.00082 0.00168 -0.00277 41 17 S 1S 0.00017 -0.15615 -0.00327 -0.00004 0.00001 42 1PX 0.01628 0.67268 0.01451 0.00009 -0.00002 43 1PY 0.78779 -0.01727 -0.00021 -0.00509 0.00144 44 1PZ -0.00857 -0.31925 -0.01207 0.00001 -0.00003 45 1D 0 0.00060 0.11848 0.00378 0.00001 0.00001 46 1D+1 -0.00154 0.05714 0.00031 0.00003 -0.00001 47 1D-1 -0.03418 0.00227 0.00008 -0.00001 0.00006 48 1D+2 0.00332 0.10944 0.00153 0.00002 -0.00001 49 1D-2 0.07025 -0.00396 -0.00006 -0.00030 0.00013 50 18 O 1S -0.00004 0.09789 0.00365 0.00002 0.00001 51 1PX -0.00891 -0.37613 -0.00766 -0.00005 0.00001 52 1PY -0.43258 0.00539 -0.00003 0.00243 -0.00057 53 1PZ 0.00490 -0.21232 -0.00750 -0.00006 0.00000 54 19 O 1S -0.00004 0.09789 0.00091 0.00003 -0.00001 55 1PX -0.00902 -0.07303 -0.00532 0.00004 -0.00002 56 1PY -0.43061 0.00606 0.00007 0.00185 -0.00017 57 1PZ 0.00454 0.42374 0.00928 0.00009 -0.00002 36 37 38 39 40 V V V V V Eigenvalues -- 0.11232 0.13537 0.13852 0.14949 0.16351 1 1 C 1S 0.00032 0.13601 0.15601 -0.38048 0.18910 2 1PX 0.00147 -0.08405 0.31642 -0.14712 0.20056 3 1PY -0.00009 0.51629 -0.11561 -0.24252 -0.14062 4 1PZ -0.00234 -0.07237 0.25107 -0.10880 0.15632 5 2 C 1S -0.00014 0.06369 -0.17449 0.12572 -0.15231 6 1PX -0.00018 -0.06296 0.30644 -0.13758 0.27592 7 1PY 0.00001 0.17428 -0.15200 0.13601 -0.02339 8 1PZ 0.00028 -0.04746 0.24649 -0.11340 0.22325 9 3 C 1S -0.00006 0.06922 0.00865 0.18220 0.15887 10 1PX 0.00006 0.01745 0.09714 -0.02863 0.09207 11 1PY 0.00002 0.26517 0.01750 0.37130 0.38832 12 1PZ -0.00017 0.01226 0.07710 -0.02071 0.07223 13 4 C 1S -0.00006 -0.06926 0.00864 -0.18220 -0.15893 14 1PX 0.00005 -0.01778 0.09710 0.02847 -0.09230 15 1PY -0.00002 0.26517 -0.01716 0.37132 0.38824 16 1PZ -0.00016 -0.01236 0.07691 0.02066 -0.07231 17 5 C 1S -0.00014 -0.06350 -0.17444 -0.12588 0.15240 18 1PX -0.00017 0.06258 0.30618 0.13773 -0.27613 19 1PY -0.00001 0.17405 0.15236 0.13621 -0.02378 20 1PZ 0.00026 0.04699 0.24634 0.11353 -0.22322 21 6 C 1S 0.00032 -0.13624 0.15545 0.38055 -0.18914 22 1PX 0.00143 0.08301 0.31660 0.14773 -0.20066 23 1PY 0.00007 0.51618 0.11666 -0.24235 -0.14079 24 1PZ -0.00230 0.07238 0.25052 0.10879 -0.15644 25 7 H 1S 0.00025 0.19259 -0.00407 0.04509 0.13709 26 8 H 1S 0.00011 0.07142 -0.16347 0.08078 -0.07307 27 9 H 1S 0.00011 -0.07118 -0.16346 -0.08088 0.07314 28 10 H 1S 0.00026 -0.19248 -0.00433 -0.04506 -0.13702 29 11 C 1S 0.00364 -0.01175 0.05691 -0.06542 0.03526 30 1PX -0.00709 -0.00950 0.11888 -0.03048 -0.01345 31 1PY -0.00130 0.10335 -0.01567 -0.00997 -0.05039 32 1PZ 0.00301 -0.01041 0.09408 -0.01954 -0.01236 33 12 H 1S -0.00155 -0.15857 -0.05647 0.09867 0.04020 34 13 H 1S -0.00204 0.09099 0.13758 0.01910 -0.10177 35 14 C 1S 0.00364 0.01166 0.05684 0.06552 -0.03531 36 1PX -0.00714 0.00926 0.11886 0.03064 0.01337 37 1PY 0.00128 0.10342 0.01584 -0.00996 -0.05044 38 1PZ 0.00306 0.01031 0.09412 0.01964 0.01231 39 15 H 1S -0.00202 -0.09119 0.13756 -0.01897 0.10171 40 16 H 1S -0.00157 0.15871 -0.05621 -0.09876 -0.04019 41 17 S 1S -0.00022 0.00000 0.00007 0.00000 0.00000 42 1PX 0.32642 0.00000 0.00204 0.00000 -0.00001 43 1PY 0.00073 0.00040 0.00000 -0.00029 0.00013 44 1PZ 0.68701 0.00001 0.00004 0.00000 0.00000 45 1D 0 -0.19055 -0.00001 -0.00026 0.00000 0.00000 46 1D+1 0.17855 0.00000 0.00057 0.00000 0.00000 47 1D-1 -0.00622 0.00006 0.00000 0.00002 -0.00005 48 1D+2 0.10952 0.00000 0.00028 0.00000 0.00000 49 1D-2 -0.00264 0.00000 -0.00001 0.00001 -0.00003 50 18 O 1S -0.19758 0.00000 -0.00005 0.00000 0.00000 51 1PX -0.12068 0.00000 -0.00080 0.00000 0.00000 52 1PY 0.00626 -0.00017 0.00000 0.00013 -0.00003 53 1PZ 0.34175 0.00001 0.00012 0.00000 0.00000 54 19 O 1S 0.19774 0.00000 0.00023 0.00000 0.00000 55 1PX 0.34084 0.00000 -0.00019 0.00000 0.00000 56 1PY -0.00575 -0.00029 -0.00001 0.00005 0.00012 57 1PZ 0.12381 0.00000 0.00124 0.00000 -0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.18498 0.19250 0.19411 0.20736 0.21035 1 1 C 1S -0.20804 0.23685 -0.18714 -0.18291 0.11410 2 1PX 0.02467 -0.19327 0.15518 0.18042 -0.11746 3 1PY 0.13504 -0.07924 0.12615 0.12265 -0.09083 4 1PZ 0.02156 -0.15777 0.12505 0.14596 -0.09460 5 2 C 1S 0.26478 -0.19778 -0.19771 -0.15180 -0.08907 6 1PX 0.11891 -0.15738 -0.05322 -0.15459 0.08038 7 1PY 0.28716 -0.10340 0.07319 -0.09534 0.31444 8 1PZ 0.09411 -0.12413 -0.04155 -0.12364 0.06587 9 3 C 1S -0.18376 0.32287 -0.10322 0.32538 -0.10714 10 1PX 0.26374 -0.11999 -0.21305 0.00925 0.04906 11 1PY 0.11542 -0.02461 0.05273 -0.11125 0.04757 12 1PZ 0.21156 -0.09720 -0.17059 0.00711 0.03899 13 4 C 1S -0.18323 -0.32242 -0.10477 -0.32451 -0.10760 14 1PX 0.26367 0.12154 -0.21216 -0.00914 0.04949 15 1PY -0.11530 -0.02427 -0.05313 -0.11067 -0.04873 16 1PZ 0.21125 0.09838 -0.16980 -0.00705 0.03932 17 5 C 1S 0.26449 0.19904 -0.19638 0.15192 -0.08759 18 1PX 0.11880 0.15786 -0.05240 0.15405 0.08133 19 1PY -0.28682 -0.10332 -0.07370 -0.09452 -0.31340 20 1PZ 0.09404 0.12445 -0.04084 0.12310 0.06643 21 6 C 1S -0.20767 -0.23615 -0.18846 0.18220 0.11467 22 1PX 0.02475 0.19278 0.15651 -0.18036 -0.11811 23 1PY -0.13503 -0.07861 -0.12655 0.12196 0.09135 24 1PZ 0.02114 0.15698 0.12551 -0.14554 -0.09484 25 7 H 1S 0.08074 0.06020 0.22286 0.02380 0.35152 26 8 H 1S -0.10688 -0.14164 0.33694 -0.30026 0.04119 27 9 H 1S -0.10703 0.13953 0.33739 0.29944 0.04164 28 10 H 1S 0.08076 -0.06114 0.22231 -0.02456 0.34964 29 11 C 1S 0.13518 0.17890 0.10926 -0.09014 -0.07504 30 1PX 0.07871 0.21586 0.20349 -0.20669 -0.01774 31 1PY -0.18566 -0.15130 -0.14741 0.15402 0.31304 32 1PZ 0.06039 0.16789 0.15976 -0.16220 -0.01302 33 12 H 1S 0.09412 0.01049 0.04904 -0.06809 -0.25433 34 13 H 1S -0.10678 0.05357 0.08168 -0.11108 0.16307 35 14 C 1S 0.13537 -0.17915 0.10816 0.09000 -0.07444 36 1PX 0.07872 -0.21654 0.20210 0.20692 -0.01626 37 1PY 0.18598 -0.15185 0.14668 0.15509 -0.31387 38 1PZ 0.06073 -0.16907 0.15918 0.16305 -0.01240 39 15 H 1S -0.10672 -0.05439 0.08164 0.11140 0.16423 40 16 H 1S 0.09421 -0.01060 0.04899 0.06906 -0.25561 41 17 S 1S 0.00005 0.00000 -0.00043 0.00000 -0.00014 42 1PX -0.00076 0.00000 -0.00063 0.00000 0.00045 43 1PY 0.00000 -0.00002 0.00000 0.00039 0.00000 44 1PZ -0.00021 0.00000 0.00142 0.00001 0.00038 45 1D 0 0.00023 0.00000 -0.00038 0.00000 -0.00032 46 1D+1 -0.00035 0.00000 0.00015 0.00000 0.00036 47 1D-1 0.00000 -0.00002 -0.00001 0.00010 0.00000 48 1D+2 -0.00022 0.00000 0.00040 0.00000 0.00040 49 1D-2 0.00001 0.00000 0.00000 -0.00020 -0.00001 50 18 O 1S 0.00005 0.00000 -0.00028 0.00000 -0.00007 51 1PX 0.00030 0.00000 0.00012 0.00000 -0.00022 52 1PY 0.00000 0.00001 0.00001 -0.00011 0.00000 53 1PZ -0.00006 0.00000 0.00036 0.00000 0.00007 54 19 O 1S -0.00004 0.00000 0.00010 0.00000 -0.00002 55 1PX 0.00021 0.00000 0.00028 0.00000 -0.00023 56 1PY 0.00001 0.00000 0.00000 0.00003 0.00000 57 1PZ -0.00070 0.00000 0.00019 0.00000 0.00069 46 47 48 49 50 V V V V V Eigenvalues -- 0.21336 0.21540 0.21852 0.22034 0.22264 1 1 C 1S -0.13136 0.00322 0.08569 -0.03591 -0.07949 2 1PX -0.03660 -0.02654 0.03145 -0.08136 0.06770 3 1PY 0.14712 -0.05778 -0.04781 -0.04734 -0.22986 4 1PZ -0.02806 -0.02106 0.02521 -0.06431 0.05419 5 2 C 1S 0.24058 0.23451 0.11030 0.03063 -0.20933 6 1PX -0.03443 0.05508 0.14446 0.03547 0.01342 7 1PY -0.12200 -0.16601 -0.09894 0.32009 0.15537 8 1PZ -0.02932 0.04245 0.11490 0.02886 0.01200 9 3 C 1S -0.05724 0.09036 -0.23906 -0.03322 -0.07279 10 1PX 0.01899 0.18403 -0.07250 0.28678 -0.09738 11 1PY 0.05950 0.10385 0.19204 -0.17888 -0.08015 12 1PZ 0.01569 0.14772 -0.05769 0.22938 -0.07828 13 4 C 1S -0.05712 -0.09124 -0.24019 0.03339 0.06930 14 1PX 0.01979 -0.18401 -0.07152 -0.28707 0.09709 15 1PY -0.05926 0.10317 -0.19150 -0.17906 -0.08285 16 1PZ 0.01628 -0.14762 -0.05695 -0.22957 0.07799 17 5 C 1S 0.24080 -0.23431 0.11038 -0.03033 0.21152 18 1PX -0.03434 -0.05466 0.14496 -0.03604 -0.01129 19 1PY 0.12170 -0.16722 0.09723 0.32115 0.15592 20 1PZ -0.02915 -0.04216 0.11530 -0.02919 -0.01020 21 6 C 1S -0.13189 -0.00309 0.08579 0.03522 0.08147 22 1PX -0.03625 0.02599 0.03076 0.08208 -0.06863 23 1PY -0.14643 -0.05774 0.04885 -0.04806 -0.22812 24 1PZ -0.02792 0.02051 0.02462 0.06477 -0.05522 25 7 H 1S -0.27869 -0.30960 -0.14984 0.25406 0.25897 26 8 H 1S 0.04783 -0.20025 0.30174 -0.32110 0.10746 27 9 H 1S 0.04692 0.20099 0.30151 0.32137 -0.10382 28 10 H 1S -0.27869 0.31056 -0.14839 -0.25515 -0.26112 29 11 C 1S 0.00100 0.02713 0.22160 -0.06669 0.08752 30 1PX 0.24073 0.13884 -0.16032 0.06554 0.08247 31 1PY 0.22350 0.22239 0.07876 -0.08316 0.31958 32 1PZ 0.19059 0.10981 -0.12947 0.05279 0.06470 33 12 H 1S -0.20851 -0.24407 -0.21626 0.12531 -0.33593 34 13 H 1S 0.32861 0.23941 -0.26908 0.09384 0.15325 35 14 C 1S 0.00095 -0.02781 0.22215 0.06930 -0.09247 36 1PX 0.24127 -0.13817 -0.15937 -0.06550 -0.08280 37 1PY -0.22479 0.22037 -0.07884 -0.08373 0.32011 38 1PZ 0.19108 -0.10919 -0.12916 -0.05308 -0.06453 39 15 H 1S 0.32978 -0.23735 -0.26867 -0.09545 -0.15028 40 16 H 1S -0.20980 0.24267 -0.21655 -0.12753 0.33986 41 17 S 1S -0.00077 0.00000 0.00138 0.00000 -0.00001 42 1PX 0.00059 0.00001 0.00082 0.00000 0.00000 43 1PY 0.00000 -0.00017 0.00000 -0.00033 0.00053 44 1PZ 0.00325 0.00001 -0.00482 -0.00002 0.00003 45 1D 0 -0.00122 -0.00001 0.00158 0.00001 -0.00001 46 1D+1 0.00083 0.00001 -0.00059 0.00000 0.00000 47 1D-1 -0.00003 0.00006 0.00005 -0.00012 0.00023 48 1D+2 0.00152 0.00001 -0.00180 0.00000 0.00002 49 1D-2 -0.00002 0.00016 0.00002 0.00024 -0.00025 50 18 O 1S -0.00068 0.00000 0.00095 0.00000 -0.00001 51 1PX -0.00029 0.00000 -0.00013 0.00000 0.00000 52 1PY 0.00002 0.00002 -0.00003 0.00010 -0.00016 53 1PZ 0.00086 0.00000 -0.00114 -0.00001 0.00001 54 19 O 1S 0.00039 0.00000 -0.00050 0.00000 0.00000 55 1PX 0.00034 0.00000 -0.00075 -0.00001 0.00000 56 1PY -0.00002 -0.00021 0.00002 -0.00011 -0.00022 57 1PZ 0.00146 0.00001 -0.00124 0.00000 0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 0.22367 0.23563 0.30594 0.31318 0.31589 1 1 C 1S -0.13555 -0.00376 -0.00008 0.00001 0.00011 2 1PX 0.07584 0.15379 -0.00048 -0.00035 0.00043 3 1PY 0.13097 0.05851 0.00015 -0.00012 -0.00016 4 1PZ 0.06221 0.12384 0.00022 0.00010 -0.00021 5 2 C 1S -0.09883 -0.10398 0.00009 0.00000 -0.00008 6 1PX -0.13804 -0.00637 -0.00006 -0.00002 0.00004 7 1PY 0.00243 -0.08017 0.00010 0.00008 -0.00007 8 1PZ -0.11034 -0.00495 -0.00015 -0.00004 0.00013 9 3 C 1S 0.20072 0.03815 0.00001 -0.00001 -0.00001 10 1PX 0.01908 -0.09059 0.00000 0.00000 -0.00001 11 1PY -0.15608 0.00881 -0.00002 -0.00002 0.00001 12 1PZ 0.01511 -0.07258 0.00003 0.00001 -0.00002 13 4 C 1S 0.20172 -0.03818 0.00001 0.00001 -0.00001 14 1PX 0.02160 0.09064 0.00000 -0.00001 -0.00001 15 1PY 0.15590 0.00886 0.00002 -0.00002 -0.00001 16 1PZ 0.01715 0.07260 0.00003 -0.00001 -0.00002 17 5 C 1S -0.09587 0.10405 0.00009 -0.00002 -0.00008 18 1PX -0.13831 0.00645 -0.00006 0.00003 0.00004 19 1PY -0.00193 -0.08020 -0.00010 0.00010 0.00006 20 1PZ -0.11045 0.00496 -0.00014 0.00006 0.00012 21 6 C 1S -0.13458 0.00372 -0.00008 0.00000 0.00011 22 1PX 0.07454 -0.15400 -0.00046 0.00043 0.00040 23 1PY -0.13395 0.05842 -0.00015 -0.00009 0.00017 24 1PZ 0.06078 -0.12374 0.00021 -0.00014 -0.00019 25 7 H 1S 0.08034 0.01714 0.00002 0.00005 0.00000 26 8 H 1S -0.20588 0.05603 -0.00001 0.00000 0.00001 27 9 H 1S -0.20893 -0.05605 -0.00001 0.00000 0.00001 28 10 H 1S 0.07805 -0.01719 0.00002 -0.00005 0.00001 29 11 C 1S 0.36892 -0.39278 -0.00043 0.00053 0.00037 30 1PX 0.01016 0.13073 0.00018 0.00015 -0.00024 31 1PY 0.10061 0.00457 -0.00018 0.00025 0.00008 32 1PZ 0.00380 0.10788 0.00033 -0.00068 -0.00024 33 12 H 1S -0.34639 0.24591 0.00038 -0.00054 -0.00018 34 13 H 1S -0.18761 0.42308 0.00059 -0.00081 -0.00066 35 14 C 1S 0.36780 0.39217 -0.00045 -0.00048 0.00041 36 1PX 0.00912 -0.13033 0.00017 -0.00017 -0.00022 37 1PY -0.09537 0.00478 0.00019 0.00022 -0.00010 38 1PZ 0.00280 -0.10782 0.00037 0.00063 -0.00030 39 15 H 1S -0.19014 -0.42252 0.00063 0.00072 -0.00071 40 16 H 1S -0.34099 -0.24522 0.00041 0.00050 -0.00022 41 17 S 1S 0.00107 0.00000 0.13031 -0.00003 0.08062 42 1PX 0.00053 0.00001 -0.01087 -0.00075 -0.04851 43 1PY 0.00000 -0.00125 0.00020 -0.03352 0.00128 44 1PZ -0.00399 0.00000 0.00516 0.00039 0.02303 45 1D 0 0.00135 0.00000 0.52226 0.00816 0.41469 46 1D+1 -0.00051 0.00002 0.71589 -0.02054 -0.09299 47 1D-1 0.00004 -0.00063 -0.00874 -0.42727 0.02060 48 1D+2 -0.00139 0.00002 -0.25820 0.04511 0.87406 49 1D-2 0.00001 0.00135 0.02052 0.89815 -0.03996 50 18 O 1S 0.00079 0.00000 -0.07907 0.00002 -0.05327 51 1PX -0.00010 -0.00001 -0.08890 0.00149 0.02513 52 1PY -0.00003 0.00037 0.00446 0.05993 0.00082 53 1PZ -0.00096 -0.00001 0.22608 -0.00074 0.13607 54 19 O 1S -0.00044 0.00000 -0.07916 0.00002 -0.05327 55 1PX -0.00056 -0.00002 -0.23066 0.00146 -0.08927 56 1PY 0.00002 -0.00051 0.00411 0.05925 0.00055 57 1PZ -0.00107 0.00002 -0.07541 -0.00078 -0.10582 56 57 V V Eigenvalues -- 0.32845 0.35398 1 1 C 1S 0.00002 0.00003 2 1PX -0.00001 0.00001 3 1PY 0.00001 -0.00001 4 1PZ 0.00006 -0.00008 5 2 C 1S -0.00002 0.00000 6 1PX 0.00000 0.00002 7 1PY 0.00000 -0.00001 8 1PZ 0.00001 0.00000 9 3 C 1S 0.00000 0.00000 10 1PX 0.00000 0.00002 11 1PY 0.00000 0.00000 12 1PZ -0.00001 0.00000 13 4 C 1S 0.00000 0.00000 14 1PX 0.00000 0.00002 15 1PY 0.00000 0.00000 16 1PZ 0.00001 0.00000 17 5 C 1S 0.00002 0.00000 18 1PX 0.00000 0.00002 19 1PY 0.00000 0.00001 20 1PZ -0.00001 0.00000 21 6 C 1S -0.00002 0.00003 22 1PX 0.00000 0.00001 23 1PY 0.00001 0.00001 24 1PZ -0.00007 -0.00009 25 7 H 1S 0.00001 -0.00002 26 8 H 1S 0.00000 -0.00001 27 9 H 1S 0.00000 -0.00001 28 10 H 1S -0.00001 -0.00002 29 11 C 1S -0.00001 -0.00021 30 1PX -0.00018 0.00008 31 1PY -0.00010 0.00011 32 1PZ 0.00021 0.00026 33 12 H 1S 0.00010 0.00006 34 13 H 1S 0.00006 0.00084 35 14 C 1S 0.00001 -0.00020 36 1PX 0.00017 0.00008 37 1PY -0.00008 -0.00012 38 1PZ -0.00020 0.00024 39 15 H 1S -0.00006 0.00081 40 16 H 1S -0.00009 0.00006 41 17 S 1S 0.00000 0.00059 42 1PX 0.00003 0.07878 43 1PY 0.00018 0.00019 44 1PZ 0.00006 0.16692 45 1D 0 -0.01682 0.62673 46 1D+1 0.01384 -0.58770 47 1D-1 0.88253 0.02026 48 1D+2 0.00786 -0.36034 49 1D-2 0.42007 0.00860 50 18 O 1S -0.00001 -0.08786 51 1PX -0.00312 0.11142 52 1PY -0.14877 -0.00047 53 1PZ 0.00164 0.17025 54 19 O 1S 0.00001 0.08705 55 1PX 0.00310 0.05990 56 1PY 0.14826 0.00088 57 1PZ -0.00163 0.19270 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09017 2 1PX 0.00691 0.95132 3 1PY 0.01394 0.00105 0.94964 4 1PZ 0.00754 -0.00273 0.00258 0.95506 5 2 C 1S 0.26923 0.32633 -0.20828 0.25991 1.11363 6 1PX -0.32837 -0.20783 0.23167 -0.37959 -0.00940 7 1PY 0.23531 0.24955 -0.06988 0.19823 -0.06590 8 1PZ -0.26242 -0.38019 0.18456 -0.03443 -0.00603 9 3 C 1S -0.00143 -0.00261 0.00192 -0.00227 0.31776 10 1PX 0.01520 0.01550 -0.01597 0.00697 -0.34756 11 1PY 0.00017 0.00701 0.00604 0.00577 -0.24937 12 1PZ 0.01159 0.00513 -0.01241 0.01148 -0.27706 13 4 C 1S -0.02471 -0.01466 -0.00473 -0.01173 0.00177 14 1PX 0.00778 -0.02267 0.00721 0.02956 0.00578 15 1PY 0.01611 0.01914 -0.01535 0.01513 0.00462 16 1PZ 0.00649 0.02948 0.00622 -0.03607 0.00462 17 5 C 1S -0.01184 -0.00077 -0.01658 -0.00093 -0.02038 18 1PX 0.01612 0.00397 0.02554 -0.00113 0.00177 19 1PY 0.01984 -0.01042 0.02696 -0.00774 0.01383 20 1PZ 0.01279 -0.00112 0.01971 0.00552 0.00112 21 6 C 1S 0.27487 -0.00051 0.47269 -0.00045 -0.01184 22 1PX 0.00005 0.15011 -0.00371 -0.07618 -0.00079 23 1PY -0.47269 0.00474 -0.66068 0.00303 0.01659 24 1PZ -0.00071 -0.07624 -0.00362 0.18519 -0.00092 25 7 H 1S -0.01593 -0.01997 0.00208 -0.01616 0.56817 26 8 H 1S 0.05096 0.05312 -0.03234 0.04236 -0.01878 27 9 H 1S 0.00571 0.00526 -0.00072 0.00405 0.03880 28 10 H 1S 0.03968 -0.00199 0.06041 -0.00130 0.00770 29 11 C 1S -0.01290 0.00283 -0.01653 0.00194 0.02009 30 1PX -0.00342 0.00434 -0.01222 -0.00501 0.01811 31 1PY 0.02835 0.00840 0.03272 0.00714 -0.01826 32 1PZ -0.00369 -0.00520 -0.01266 0.00576 0.01442 33 12 H 1S 0.05375 -0.00225 0.07610 -0.00153 -0.00751 34 13 H 1S -0.01740 0.00042 -0.02369 0.00028 0.00425 35 14 C 1S 0.32922 -0.33229 -0.26530 -0.26227 -0.01973 36 1PX 0.34003 0.12004 -0.25786 -0.64308 -0.02168 37 1PY 0.28309 -0.26252 -0.08078 -0.21040 0.01359 38 1PZ 0.26981 -0.64243 -0.20481 0.41682 -0.01790 39 15 H 1S -0.00711 0.00224 0.01845 -0.00031 0.05514 40 16 H 1S -0.00847 0.01498 -0.00772 0.00956 -0.01990 41 17 S 1S -0.00123 0.00202 -0.00008 -0.00272 0.00016 42 1PX 0.00276 -0.00816 0.00175 0.00736 0.00023 43 1PY -0.00090 0.00456 0.00060 -0.00463 -0.00010 44 1PZ -0.00146 0.00558 -0.00092 -0.00417 -0.00011 45 1D 0 0.00069 -0.00181 0.00019 0.00170 -0.00006 46 1D+1 0.00022 0.00015 -0.00004 0.00014 0.00001 47 1D-1 0.00011 -0.00059 -0.00006 0.00055 0.00000 48 1D+2 0.00060 -0.00166 0.00039 0.00167 -0.00001 49 1D-2 -0.00016 0.00095 0.00007 -0.00099 -0.00003 50 18 O 1S 0.00055 -0.00179 0.00022 0.00158 -0.00001 51 1PX -0.00185 0.00405 -0.00079 -0.00382 -0.00005 52 1PY 0.00048 -0.00268 -0.00032 0.00285 0.00012 53 1PZ -0.00132 0.00417 -0.00040 -0.00416 0.00009 54 19 O 1S 0.00048 -0.00075 0.00019 0.00086 -0.00002 55 1PX -0.00032 0.00271 -0.00023 -0.00278 -0.00004 56 1PY 0.00043 -0.00312 -0.00019 0.00349 0.00016 57 1PZ 0.00205 -0.00540 0.00093 0.00559 0.00013 6 7 8 9 10 6 1PX 0.99169 7 1PY 0.00292 1.07148 8 1PZ -0.01642 0.00222 0.99768 9 3 C 1S 0.33295 0.27097 0.26627 1.10788 10 1PX 0.10423 -0.25437 -0.65357 0.05094 1.02364 11 1PY -0.25160 -0.07157 -0.20199 -0.02563 -0.02818 12 1PZ -0.65365 -0.20545 0.39932 0.04072 0.02826 13 4 C 1S -0.00193 -0.01320 -0.00154 0.26304 -0.00893 14 1PX 0.00696 -0.00687 0.00448 -0.00865 0.17011 15 1PY 0.01703 0.02098 0.01403 -0.47539 0.00225 16 1PZ 0.00429 -0.00547 0.00476 -0.00665 -0.10796 17 5 C 1S 0.00178 -0.01383 0.00112 0.00178 0.00577 18 1PX -0.11764 0.00133 0.12255 -0.00194 0.00703 19 1PY -0.00140 0.00721 -0.00179 0.01320 0.00688 20 1PZ 0.12268 0.00184 -0.17309 -0.00155 0.00439 21 6 C 1S 0.01613 -0.01983 0.01280 -0.02471 0.00782 22 1PX 0.00402 0.01036 -0.00109 -0.01469 -0.02263 23 1PY -0.02555 0.02695 -0.01974 0.00472 -0.00730 24 1PZ -0.00118 0.00779 0.00552 -0.01171 0.02958 25 7 H 1S -0.00827 -0.79848 -0.00929 -0.01652 0.01245 26 8 H 1S -0.00900 -0.01331 -0.00698 0.57130 0.55355 27 9 H 1S 0.03506 0.02878 0.02822 -0.01922 0.00166 28 10 H 1S -0.00066 0.00259 -0.00026 0.04867 -0.00259 29 11 C 1S -0.02212 0.01805 -0.01733 0.00392 -0.00121 30 1PX 0.00617 0.01481 -0.04807 0.00474 -0.00536 31 1PY 0.01918 -0.01288 0.01517 -0.00519 0.00142 32 1PZ -0.04830 0.01177 0.02828 0.00394 0.00492 33 12 H 1S 0.00903 -0.00839 0.00689 -0.00149 0.00114 34 13 H 1S -0.00435 0.00434 -0.00355 -0.00208 0.00029 35 14 C 1S 0.01087 0.00751 0.00829 0.02292 -0.02216 36 1PX 0.01614 -0.01586 0.01110 0.01980 -0.10749 37 1PY 0.00474 -0.00553 0.00355 0.00928 -0.01136 38 1PZ 0.01263 -0.01330 0.01151 0.01557 0.09851 39 15 H 1S -0.05312 0.02904 -0.04224 -0.00717 0.00848 40 16 H 1S 0.01480 -0.01208 0.01190 0.00482 -0.00527 41 17 S 1S 0.00083 0.00044 -0.00196 0.00000 -0.00122 42 1PX -0.00061 0.00016 0.00021 0.00009 0.00026 43 1PY -0.00007 -0.00002 0.00040 -0.00002 -0.00081 44 1PZ -0.00007 0.00001 0.00031 -0.00003 -0.00058 45 1D 0 -0.00027 -0.00016 0.00066 0.00002 0.00055 46 1D+1 -0.00027 -0.00003 0.00041 0.00000 0.00014 47 1D-1 0.00003 -0.00002 -0.00002 0.00000 0.00010 48 1D+2 -0.00029 -0.00007 0.00047 0.00000 0.00028 49 1D-2 0.00003 0.00001 0.00002 0.00000 -0.00017 50 18 O 1S -0.00010 -0.00008 0.00023 0.00001 0.00037 51 1PX 0.00055 0.00019 -0.00093 -0.00005 -0.00055 52 1PY 0.00005 -0.00005 -0.00021 -0.00001 0.00056 53 1PZ 0.00072 0.00025 -0.00137 -0.00001 -0.00135 54 19 O 1S -0.00019 -0.00005 0.00036 0.00002 0.00005 55 1PX 0.00019 0.00000 -0.00014 0.00002 -0.00069 56 1PY 0.00001 -0.00001 -0.00025 -0.00002 0.00073 57 1PZ -0.00113 -0.00020 0.00162 0.00002 0.00119 11 12 13 14 15 11 1PY 0.99061 12 1PZ -0.02222 1.01078 13 4 C 1S 0.47537 -0.00675 1.10787 14 1PX -0.00177 -0.10794 0.05095 1.02373 15 1PY -0.67591 0.00119 0.02568 0.02821 0.99064 16 1PZ -0.00107 0.21883 0.04070 0.02816 0.02223 17 5 C 1S -0.00460 0.00462 0.31776 -0.34776 0.24910 18 1PX -0.01704 0.00423 0.33319 0.10358 0.25163 19 1PY 0.02097 0.00545 -0.27071 0.25439 -0.07118 20 1PZ -0.01402 0.00483 0.26624 -0.65367 0.20162 21 6 C 1S -0.01610 0.00645 -0.00143 0.01520 -0.00016 22 1PX -0.01914 0.02947 -0.00262 0.01549 -0.00702 23 1PY -0.01537 -0.00611 -0.00192 0.01600 0.00604 24 1PZ -0.01512 -0.03609 -0.00227 0.00698 -0.00575 25 7 H 1S 0.00293 0.00879 0.04867 -0.00256 -0.07546 26 8 H 1S -0.36686 0.44204 -0.01922 0.00164 0.02366 27 9 H 1S -0.02365 0.00121 0.57131 0.55343 0.36728 28 10 H 1S 0.07546 -0.00192 -0.01653 0.01243 -0.00292 29 11 C 1S -0.00002 -0.00103 0.02292 -0.02214 0.01553 30 1PX 0.00218 0.00500 0.01987 -0.10739 0.01505 31 1PY -0.00250 0.00117 -0.00926 0.01117 -0.00755 32 1PZ 0.00187 -0.00774 0.01549 0.09868 0.01166 33 12 H 1S 0.00132 0.00098 0.00482 -0.00526 0.00092 34 13 H 1S -0.00313 0.00020 -0.00718 0.00846 -0.00425 35 14 C 1S -0.01555 -0.01859 0.00392 -0.00119 0.00002 36 1PX -0.01504 0.09794 0.00473 -0.00533 -0.00218 37 1PY -0.00757 -0.00886 0.00519 -0.00142 -0.00250 38 1PZ -0.01169 -0.15234 0.00395 0.00487 -0.00188 39 15 H 1S 0.00426 0.00713 -0.00208 0.00029 0.00313 40 16 H 1S -0.00092 -0.00342 -0.00149 0.00113 -0.00132 41 17 S 1S -0.00009 0.00145 0.00000 -0.00121 0.00009 42 1PX 0.00004 -0.00066 0.00009 0.00026 -0.00004 43 1PY 0.00002 0.00104 0.00002 0.00086 0.00002 44 1PZ -0.00001 0.00085 -0.00003 -0.00058 0.00001 45 1D 0 0.00003 -0.00071 0.00002 0.00054 -0.00003 46 1D+1 0.00001 -0.00015 0.00000 0.00014 -0.00001 47 1D-1 0.00000 -0.00013 0.00000 -0.00009 0.00000 48 1D+2 0.00003 -0.00037 0.00000 0.00028 -0.00003 49 1D-2 0.00000 0.00020 -0.00001 0.00017 0.00000 50 18 O 1S 0.00002 -0.00049 0.00001 0.00037 -0.00002 51 1PX -0.00006 0.00077 -0.00005 -0.00055 0.00006 52 1PY 0.00000 -0.00067 0.00001 -0.00063 0.00000 53 1PZ -0.00006 0.00171 -0.00001 -0.00132 0.00006 54 19 O 1S 0.00002 -0.00010 0.00002 0.00004 -0.00002 55 1PX -0.00001 0.00088 0.00002 -0.00072 0.00001 56 1PY 0.00001 -0.00087 0.00002 -0.00077 0.00001 57 1PZ 0.00009 -0.00153 0.00002 0.00118 -0.00009 16 17 18 19 20 16 1PZ 1.01090 17 5 C 1S -0.27706 1.11364 18 1PX -0.65375 -0.00942 0.99154 19 1PY 0.20509 0.06591 -0.00298 1.07148 20 1PZ 0.39958 -0.00606 -0.01632 -0.00225 0.99752 21 6 C 1S 0.01160 0.26922 -0.32832 -0.23557 -0.26225 22 1PX 0.00520 0.32631 -0.20787 -0.24976 -0.37995 23 1PY 0.01239 0.20852 -0.23178 -0.07025 -0.18484 24 1PZ 0.01145 0.25973 -0.37935 -0.19840 -0.03403 25 7 H 1S -0.00188 0.00770 -0.00066 -0.00259 -0.00025 26 8 H 1S 0.00121 0.03880 0.03512 -0.02875 0.02818 27 9 H 1S 0.44184 -0.01877 -0.00900 0.01330 -0.00695 28 10 H 1S 0.00882 0.56817 -0.00879 0.79846 -0.00942 29 11 C 1S -0.01863 -0.01973 0.01087 -0.00751 0.00828 30 1PX 0.09770 -0.02170 0.01618 0.01587 0.01110 31 1PY 0.00908 -0.01362 -0.00473 -0.00551 -0.00351 32 1PZ -0.15246 -0.01785 0.01250 0.01331 0.01154 33 12 H 1S -0.00344 -0.01990 0.01478 0.01209 0.01191 34 13 H 1S 0.00716 0.05514 -0.05310 -0.02908 -0.04223 35 14 C 1S -0.00104 0.02009 -0.02211 -0.01807 -0.01732 36 1PX 0.00497 0.01801 0.00632 -0.01473 -0.04803 37 1PY -0.00117 0.01827 -0.01916 -0.01291 -0.01522 38 1PZ -0.00768 0.01453 -0.04837 -0.01189 0.02816 39 15 H 1S 0.00019 0.00425 -0.00436 -0.00435 -0.00353 40 16 H 1S 0.00099 -0.00751 0.00904 0.00840 0.00687 41 17 S 1S 0.00144 0.00017 0.00083 -0.00044 -0.00196 42 1PX -0.00067 0.00023 -0.00060 -0.00016 0.00020 43 1PY -0.00111 0.00009 0.00005 -0.00001 -0.00036 44 1PZ 0.00085 -0.00011 -0.00007 -0.00002 0.00031 45 1D 0 -0.00070 -0.00006 -0.00027 0.00016 0.00066 46 1D+1 -0.00015 0.00001 -0.00027 0.00003 0.00041 47 1D-1 0.00012 0.00000 -0.00003 -0.00001 0.00002 48 1D+2 -0.00037 -0.00001 -0.00028 0.00007 0.00047 49 1D-2 -0.00020 0.00002 -0.00002 0.00001 -0.00003 50 18 O 1S -0.00048 -0.00001 -0.00010 0.00008 0.00023 51 1PX 0.00077 -0.00005 0.00054 -0.00019 -0.00093 52 1PY 0.00076 -0.00011 -0.00002 -0.00006 0.00014 53 1PZ 0.00167 0.00010 0.00072 -0.00025 -0.00137 54 19 O 1S -0.00010 -0.00003 -0.00019 0.00005 0.00037 55 1PX 0.00091 -0.00005 0.00019 -0.00001 -0.00014 56 1PY 0.00091 -0.00016 0.00002 -0.00002 0.00020 57 1PZ -0.00152 0.00012 -0.00112 0.00019 0.00161 21 22 23 24 25 21 6 C 1S 1.09018 22 1PX 0.00695 0.95146 23 1PY -0.01393 -0.00105 0.94968 24 1PZ 0.00752 -0.00281 -0.00257 0.95521 25 7 H 1S 0.03968 -0.00190 -0.06042 -0.00136 0.84758 26 8 H 1S 0.00571 0.00526 0.00072 0.00405 -0.01486 27 9 H 1S 0.05096 0.05313 0.03238 0.04233 -0.01317 28 10 H 1S -0.01594 -0.01996 -0.00210 -0.01618 0.01177 29 11 C 1S 0.32922 -0.33285 0.26505 -0.26182 -0.00731 30 1PX 0.34067 0.11810 0.25870 -0.64286 -0.00526 31 1PY -0.28284 0.26335 -0.08039 0.20907 0.00757 32 1PZ 0.26926 -0.64224 0.20345 0.41839 -0.00461 33 12 H 1S -0.00847 0.01496 0.00774 0.00957 0.00982 34 13 H 1S -0.00713 0.00227 -0.01846 -0.00029 -0.00337 35 14 C 1S -0.01291 0.00281 0.01654 0.00196 -0.01067 36 1PX -0.00338 0.00430 0.01217 -0.00500 -0.00442 37 1PY -0.02835 -0.00841 0.03271 -0.00715 -0.00937 38 1PZ -0.00372 -0.00512 0.01270 0.00570 -0.00321 39 15 H 1S -0.01740 0.00039 0.02369 0.00030 0.00438 40 16 H 1S 0.05375 -0.00216 -0.07611 -0.00157 0.01936 41 17 S 1S -0.00122 0.00197 0.00009 -0.00266 0.00010 42 1PX 0.00275 -0.00816 -0.00177 0.00736 0.00043 43 1PY 0.00096 -0.00475 0.00056 0.00482 -0.00015 44 1PZ -0.00146 0.00557 0.00092 -0.00417 -0.00020 45 1D 0 0.00068 -0.00177 -0.00020 0.00166 0.00002 46 1D+1 0.00022 0.00018 0.00004 0.00011 -0.00003 47 1D-1 -0.00010 0.00054 -0.00006 -0.00050 0.00000 48 1D+2 0.00060 -0.00166 -0.00039 0.00168 0.00004 49 1D-2 0.00016 -0.00093 0.00007 0.00098 -0.00001 50 18 O 1S 0.00054 -0.00176 -0.00023 0.00155 0.00005 51 1PX -0.00185 0.00405 0.00080 -0.00382 -0.00007 52 1PY -0.00056 0.00292 -0.00028 -0.00310 -0.00001 53 1PZ -0.00129 0.00402 0.00042 -0.00401 -0.00008 54 19 O 1S 0.00048 -0.00072 -0.00019 0.00083 0.00002 55 1PX -0.00033 0.00281 0.00023 -0.00290 -0.00010 56 1PY -0.00049 0.00327 -0.00015 -0.00366 0.00001 57 1PZ 0.00204 -0.00532 -0.00096 0.00552 0.00011 26 27 28 29 30 26 8 H 1S 0.85166 27 9 H 1S -0.01084 0.85162 28 10 H 1S -0.01317 -0.01486 0.84755 29 11 C 1S 0.00533 -0.00677 -0.01067 1.12550 30 1PX 0.00455 -0.00832 -0.00450 -0.04326 1.06543 31 1PY -0.00317 0.00349 0.00937 0.03267 0.04298 32 1PZ 0.00351 -0.00685 -0.00313 -0.03133 0.01682 33 12 H 1S -0.00059 -0.00424 0.01937 0.55626 0.01896 34 13 H 1S 0.00069 0.01165 0.00438 0.55457 -0.56918 35 14 C 1S -0.00677 0.00533 -0.00732 -0.02105 0.01114 36 1PX -0.00830 0.00453 -0.00523 0.01121 -0.12390 37 1PY -0.00350 0.00317 -0.00757 -0.01393 0.00613 38 1PZ -0.00688 0.00353 -0.00464 0.00803 0.12388 39 15 H 1S 0.01165 0.00070 -0.00337 0.00101 -0.00192 40 16 H 1S -0.00424 -0.00059 0.00982 0.00743 -0.00509 41 17 S 1S 0.00014 0.00014 0.00009 -0.00210 0.00160 42 1PX 0.00002 0.00002 0.00043 0.00067 -0.00436 43 1PY -0.00001 0.00001 0.00015 0.00171 -0.00681 44 1PZ 0.00001 0.00001 -0.00020 -0.00172 0.00564 45 1D 0 -0.00005 -0.00005 0.00002 0.00070 -0.00148 46 1D+1 -0.00002 -0.00002 -0.00003 0.00015 0.00025 47 1D-1 0.00000 0.00000 0.00000 -0.00018 0.00079 48 1D+2 -0.00003 -0.00003 0.00004 0.00055 -0.00118 49 1D-2 0.00000 0.00000 0.00001 0.00044 -0.00120 50 18 O 1S -0.00002 -0.00002 0.00005 0.00091 -0.00166 51 1PX 0.00009 0.00009 -0.00007 -0.00108 0.00338 52 1PY 0.00001 0.00000 0.00001 -0.00129 0.00365 53 1PZ 0.00007 0.00007 -0.00008 -0.00223 0.00263 54 19 O 1S -0.00003 -0.00003 0.00002 -0.00041 0.00014 55 1PX -0.00003 -0.00003 -0.00010 -0.00236 0.00145 56 1PY 0.00002 -0.00002 -0.00002 -0.00192 0.00374 57 1PZ -0.00008 -0.00008 0.00011 0.00286 -0.00378 31 32 33 34 35 31 1PY 1.12165 32 1PZ 0.03507 1.05636 33 12 H 1S 0.80864 0.01312 0.84154 34 13 H 1S -0.35106 -0.45385 0.00649 0.83599 35 14 C 1S 0.01394 0.00810 0.00743 0.00101 1.12547 36 1PX -0.00640 0.12431 -0.00510 -0.00196 -0.04320 37 1PY 0.00443 0.00569 0.00323 0.01335 -0.03269 38 1PZ -0.00538 -0.18138 -0.00369 -0.00075 -0.03136 39 15 H 1S -0.01335 -0.00079 -0.00139 0.04351 0.55457 40 16 H 1S -0.00324 -0.00370 0.00576 -0.00139 0.55627 41 17 S 1S 0.00020 0.00009 0.00129 0.00134 -0.00213 42 1PX -0.00150 0.00805 0.00092 0.00224 0.00068 43 1PY -0.00068 0.00842 0.00083 0.00197 -0.00165 44 1PZ 0.00247 -0.00596 -0.00045 -0.00490 -0.00173 45 1D 0 -0.00052 0.00143 -0.00030 0.00087 0.00072 46 1D+1 0.00030 -0.00025 -0.00008 -0.00061 0.00016 47 1D-1 0.00012 -0.00095 -0.00004 -0.00032 0.00020 48 1D+2 -0.00041 0.00113 -0.00020 0.00000 0.00054 49 1D-2 -0.00019 0.00126 0.00000 0.00018 -0.00045 50 18 O 1S -0.00070 0.00122 -0.00016 0.00096 0.00093 51 1PX 0.00070 -0.00471 0.00013 -0.00101 -0.00109 52 1PY 0.00025 -0.00415 -0.00011 -0.00073 0.00118 53 1PZ 0.00128 -0.00108 0.00068 -0.00116 -0.00230 54 19 O 1S 0.00033 0.00113 0.00005 0.00014 -0.00038 55 1PX 0.00130 0.00144 0.00060 0.00054 -0.00230 56 1PY 0.00038 -0.00350 0.00014 0.00028 0.00189 57 1PZ -0.00131 0.00272 -0.00075 -0.00166 0.00289 36 37 38 39 40 36 1PX 1.06563 37 1PY -0.04298 1.12154 38 1PZ 0.01670 -0.03505 1.05659 39 15 H 1S -0.56910 0.35066 -0.45427 0.83602 40 16 H 1S 0.01993 -0.80863 0.01264 0.00647 0.84160 41 17 S 1S 0.00167 -0.00020 0.00002 0.00133 0.00130 42 1PX -0.00438 0.00150 0.00802 0.00224 0.00092 43 1PY 0.00667 -0.00061 -0.00827 -0.00194 -0.00086 44 1PZ 0.00566 -0.00246 -0.00596 -0.00490 -0.00046 45 1D 0 -0.00154 0.00052 0.00147 0.00087 -0.00030 46 1D+1 0.00021 -0.00030 -0.00021 -0.00060 -0.00008 47 1D-1 -0.00083 0.00013 0.00096 0.00034 0.00004 48 1D+2 -0.00117 0.00040 0.00112 0.00000 -0.00020 49 1D-2 0.00121 -0.00019 -0.00128 -0.00017 0.00000 50 18 O 1S -0.00171 0.00070 0.00127 0.00097 -0.00015 51 1PX 0.00339 -0.00070 -0.00469 -0.00101 0.00013 52 1PY -0.00346 0.00017 0.00401 0.00066 0.00015 53 1PZ 0.00281 -0.00129 -0.00127 -0.00120 0.00067 54 19 O 1S 0.00010 -0.00032 0.00116 0.00014 0.00005 55 1PX 0.00134 -0.00129 0.00154 0.00053 0.00059 56 1PY -0.00363 0.00034 0.00334 -0.00028 -0.00012 57 1PZ -0.00388 0.00130 0.00283 -0.00160 -0.00074 41 42 43 44 45 41 17 S 1S 1.90422 42 1PX 0.22088 0.86360 43 1PY -0.00592 -0.00283 0.75586 44 1PZ -0.10473 -0.04230 0.00136 0.79476 45 1D 0 -0.16677 -0.08229 0.00247 0.10390 0.22355 46 1D+1 -0.15296 -0.09429 0.00293 -0.01577 0.12134 47 1D-1 -0.00038 0.00003 0.02491 0.00202 0.00045 48 1D+2 -0.03897 -0.08285 -0.00058 0.00212 0.01177 49 1D-2 -0.00012 0.00130 -0.05066 0.00031 0.00025 50 18 O 1S 0.05981 0.00414 0.00394 0.36671 0.13836 51 1PX -0.09859 0.56829 0.00125 -0.11213 -0.02456 52 1PY 0.00054 0.00309 0.68583 -0.01254 -0.00910 53 1PZ -0.14729 0.05391 -0.01611 -0.67076 -0.38170 54 19 O 1S 0.05978 -0.28141 0.00329 -0.23499 0.06990 55 1PX 0.05173 -0.14690 0.01159 -0.52880 0.38723 56 1PY 0.00088 0.00971 0.68262 0.00396 -0.00493 57 1PZ 0.16897 -0.69360 0.00749 0.04207 -0.12835 46 47 48 49 50 46 1D+1 0.19540 47 1D-1 0.00003 0.07290 48 1D+2 0.05873 -0.00015 0.02682 49 1D-2 0.00018 0.03251 0.00000 0.01962 50 18 O 1S 0.05940 0.00150 0.01081 0.00021 1.86910 51 1PX 0.34912 -0.00073 0.09922 0.00131 0.03421 52 1PY -0.00439 0.28436 -0.00221 0.07809 0.00209 53 1PZ -0.19611 -0.00653 -0.02679 -0.00193 0.25686 54 19 O 1S 0.12395 -0.00070 0.05023 -0.00073 0.05608 55 1PX 0.27063 -0.00306 0.02133 -0.00143 0.11358 56 1PY -0.00638 -0.24058 -0.00309 -0.17060 -0.00263 57 1PZ 0.22217 -0.00263 0.16508 -0.00252 -0.02345 51 52 53 54 55 51 1PX 1.64572 52 1PY -0.00239 1.57412 53 1PZ -0.08185 0.00074 1.47879 54 19 O 1S 0.09058 -0.00269 -0.07294 1.86927 55 1PX -0.02279 -0.00828 -0.15584 -0.17695 1.62719 56 1PY -0.00325 -0.33557 0.00802 0.00161 -0.00217 57 1PZ 0.29784 -0.00156 0.09273 -0.18870 -0.09905 56 57 56 1PY 1.57798 57 1PZ 0.00117 1.50195 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09017 2 1PX 0.00000 0.95132 3 1PY 0.00000 0.00000 0.94964 4 1PZ 0.00000 0.00000 0.00000 0.95506 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11363 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.99169 7 1PY 0.00000 1.07148 8 1PZ 0.00000 0.00000 0.99768 9 3 C 1S 0.00000 0.00000 0.00000 1.10788 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02364 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.99061 12 1PZ 0.00000 1.01078 13 4 C 1S 0.00000 0.00000 1.10787 14 1PX 0.00000 0.00000 0.00000 1.02373 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99064 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.01090 17 5 C 1S 0.00000 1.11364 18 1PX 0.00000 0.00000 0.99154 19 1PY 0.00000 0.00000 0.00000 1.07148 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99752 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.09018 22 1PX 0.00000 0.95146 23 1PY 0.00000 0.00000 0.94968 24 1PZ 0.00000 0.00000 0.00000 0.95521 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84758 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85166 27 9 H 1S 0.00000 0.85162 28 10 H 1S 0.00000 0.00000 0.84755 29 11 C 1S 0.00000 0.00000 0.00000 1.12550 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06543 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.12165 32 1PZ 0.00000 1.05636 33 12 H 1S 0.00000 0.00000 0.84154 34 13 H 1S 0.00000 0.00000 0.00000 0.83599 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12547 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PX 1.06563 37 1PY 0.00000 1.12154 38 1PZ 0.00000 0.00000 1.05659 39 15 H 1S 0.00000 0.00000 0.00000 0.83602 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84160 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 1.90422 42 1PX 0.00000 0.86360 43 1PY 0.00000 0.00000 0.75586 44 1PZ 0.00000 0.00000 0.00000 0.79476 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.22355 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 0.19540 47 1D-1 0.00000 0.07290 48 1D+2 0.00000 0.00000 0.02682 49 1D-2 0.00000 0.00000 0.00000 0.01962 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86910 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 1.64572 52 1PY 0.00000 1.57412 53 1PZ 0.00000 0.00000 1.47879 54 19 O 1S 0.00000 0.00000 0.00000 1.86927 55 1PX 0.00000 0.00000 0.00000 0.00000 1.62719 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 1.57798 57 1PZ 0.00000 1.50195 Gross orbital populations: 1 1 1 C 1S 1.09017 2 1PX 0.95132 3 1PY 0.94964 4 1PZ 0.95506 5 2 C 1S 1.11363 6 1PX 0.99169 7 1PY 1.07148 8 1PZ 0.99768 9 3 C 1S 1.10788 10 1PX 1.02364 11 1PY 0.99061 12 1PZ 1.01078 13 4 C 1S 1.10787 14 1PX 1.02373 15 1PY 0.99064 16 1PZ 1.01090 17 5 C 1S 1.11364 18 1PX 0.99154 19 1PY 1.07148 20 1PZ 0.99752 21 6 C 1S 1.09018 22 1PX 0.95146 23 1PY 0.94968 24 1PZ 0.95521 25 7 H 1S 0.84758 26 8 H 1S 0.85166 27 9 H 1S 0.85162 28 10 H 1S 0.84755 29 11 C 1S 1.12550 30 1PX 1.06543 31 1PY 1.12165 32 1PZ 1.05636 33 12 H 1S 0.84154 34 13 H 1S 0.83599 35 14 C 1S 1.12547 36 1PX 1.06563 37 1PY 1.12154 38 1PZ 1.05659 39 15 H 1S 0.83602 40 16 H 1S 0.84160 41 17 S 1S 1.90422 42 1PX 0.86360 43 1PY 0.75586 44 1PZ 0.79476 45 1D 0 0.22355 46 1D+1 0.19540 47 1D-1 0.07290 48 1D+2 0.02682 49 1D-2 0.01962 50 18 O 1S 1.86910 51 1PX 1.64572 52 1PY 1.57412 53 1PZ 1.47879 54 19 O 1S 1.86927 55 1PX 1.62719 56 1PY 1.57798 57 1PZ 1.50195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946186 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174484 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132910 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174172 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.946525 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.847579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851659 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847552 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.368938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.835990 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369226 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836019 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567728 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 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576389 Mulliken charges: 1 1 C 0.053814 2 C -0.174484 3 C -0.132910 4 C -0.133151 5 C -0.174172 6 C 0.053475 7 H 0.152421 8 H 0.148341 9 H 0.148376 10 H 0.152448 11 C -0.368938 12 H 0.158456 13 H 0.164010 14 C -0.369226 15 H 0.163981 16 H 0.158402 17 S 1.143274 18 O -0.567728 19 O -0.576389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053814 2 C -0.022063 3 C 0.015431 4 C 0.015224 5 C -0.021724 6 C 0.053475 11 C -0.046471 14 C -0.046843 17 S 1.143274 18 O -0.567728 19 O -0.576389 APT charges: 1 1 C 0.053814 2 C -0.174484 3 C -0.132910 4 C -0.133151 5 C -0.174172 6 C 0.053475 7 H 0.152421 8 H 0.148341 9 H 0.148376 10 H 0.152448 11 C -0.368938 12 H 0.158456 13 H 0.164010 14 C -0.369226 15 H 0.163981 16 H 0.158402 17 S 1.143274 18 O -0.567728 19 O -0.576389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053814 2 C -0.022063 3 C 0.015431 4 C 0.015224 5 C -0.021724 6 C 0.053475 11 C -0.046471 14 C -0.046843 17 S 1.143274 18 O -0.567728 19 O -0.576389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4959 Y= -0.0506 Z= -0.6503 Tot= 2.5797 N-N= 3.206039731477D+02 E-N=-5.698006478632D+02 KE=-3.403490435257D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189042 -0.895383 2 O -1.121863 -0.873059 3 O -1.094146 -1.101098 4 O -1.017180 -1.019969 5 O -0.994650 -1.002784 6 O -0.906932 -0.907957 7 O -0.840113 -0.851645 8 O -0.771721 -0.772041 9 O -0.737627 -0.582192 10 O -0.723754 -0.732247 11 O -0.632515 -0.623084 12 O -0.609732 -0.576159 13 O -0.596709 -0.609223 14 O -0.562325 -0.375243 15 O -0.547342 -0.372366 16 O -0.542492 -0.357019 17 O -0.531745 -0.524287 18 O -0.528217 -0.496880 19 O -0.510534 -0.527123 20 O -0.497531 -0.491150 21 O -0.490889 -0.487275 22 O -0.452402 -0.442529 23 O -0.442903 -0.264097 24 O -0.441916 -0.261697 25 O -0.430907 -0.438703 26 O -0.404430 -0.419053 27 O -0.403321 -0.415583 28 O -0.352844 -0.239522 29 O -0.323805 -0.358087 30 V -0.033125 -0.311498 31 V -0.016111 -0.111600 32 V 0.013976 -0.076659 33 V 0.033615 -0.272539 34 V 0.034334 -0.267731 35 V 0.089802 -0.236003 36 V 0.112315 0.002802 37 V 0.135372 -0.217725 38 V 0.138515 -0.212096 39 V 0.149485 -0.227469 40 V 0.163506 -0.195485 41 V 0.184976 -0.199273 42 V 0.192496 -0.205129 43 V 0.194111 -0.222464 44 V 0.207364 -0.208132 45 V 0.210345 -0.222043 46 V 0.213362 -0.238137 47 V 0.215396 -0.234771 48 V 0.218524 -0.238094 49 V 0.220343 -0.200920 50 V 0.222639 -0.219951 51 V 0.223674 -0.242322 52 V 0.235630 -0.243744 53 V 0.305938 -0.036801 54 V 0.313182 -0.113557 55 V 0.315887 -0.087411 56 V 0.328452 -0.090411 57 V 0.353980 -0.037957 Total kinetic energy from orbitals=-3.403490435257D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.167 -0.074 70.633 51.868 0.108 77.911 This type of calculation cannot be archived. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 7 minutes 6.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:02:20 2018.