Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12708. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=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 2.51569 -1.17088 -0.23117 C 1.42791 -1.40195 0.54133 C 0.48965 -0.33528 0.88064 C 0.76267 0.99849 0.35246 C 1.93575 1.17369 -0.49827 C 2.77859 0.14914 -0.76684 H -1.24504 0.1291 2.08552 H 3.21979 -1.9661 -0.47655 H 1.21504 -2.39388 0.93879 C -0.67856 -0.62082 1.54589 C -0.12946 2.0218 0.52475 H 2.10977 2.17189 -0.90105 H 3.66162 0.27939 -1.38864 H -0.88661 2.04203 1.30098 O -1.76693 1.13231 -0.44889 S -2.06542 -0.27954 -0.28931 O -1.81716 -1.3819 -1.159 H -0.0584 2.9493 -0.03039 H -0.91011 -1.62741 1.87063 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 2.515689 -1.170878 -0.231172 2 6 0 1.427913 -1.401946 0.541332 3 6 0 0.489646 -0.335280 0.880643 4 6 0 0.762665 0.998485 0.352458 5 6 0 1.935749 1.173686 -0.498274 6 6 0 2.778590 0.149141 -0.766838 7 1 0 -1.245044 0.129096 2.085523 8 1 0 3.219791 -1.966099 -0.476552 9 1 0 1.215038 -2.393884 0.938790 10 6 0 -0.678563 -0.620824 1.545894 11 6 0 -0.129455 2.021796 0.524752 12 1 0 2.109770 2.171885 -0.901046 13 1 0 3.661620 0.279388 -1.388643 14 1 0 -0.886612 2.042027 1.300975 15 8 0 -1.766930 1.132314 -0.448890 16 16 0 -2.065421 -0.279544 -0.289307 17 8 0 -1.817160 -1.381898 -1.159003 18 1 0 -0.058397 2.949300 -0.030389 19 1 0 -0.910107 -1.627407 1.870626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457480 1.460566 0.000000 4 C 2.849536 2.498059 1.460290 0.000000 5 C 2.429949 2.823572 2.503918 1.459646 0.000000 6 C 1.448622 2.437521 2.861489 2.457267 1.353588 7 H 4.604359 3.445768 2.162529 2.791101 4.229021 8 H 1.090113 2.136629 3.457635 3.938716 3.392268 9 H 2.134537 1.089601 2.183443 3.472261 3.913072 10 C 3.696454 2.461003 1.374339 2.474589 3.772733 11 C 4.214425 3.761340 2.462875 1.368477 2.455797 12 H 3.433302 3.913777 3.476362 2.182391 1.090371 13 H 2.180864 3.397225 3.948277 3.457235 2.138026 14 H 4.924011 4.218416 2.778912 2.169972 3.457895 15 O 4.867537 4.196431 3.002270 2.656863 3.703239 16 S 4.667379 3.762065 2.810740 3.169115 4.262031 17 O 4.436100 3.663610 3.252218 3.821810 4.588235 18 H 4.862314 4.633500 3.452361 2.150905 2.710782 19 H 4.045003 2.698924 2.146850 3.463858 4.642920 6 7 8 9 10 6 C 0.000000 7 H 4.932139 0.000000 8 H 2.180175 5.557771 0.000000 9 H 3.438145 3.705729 2.491029 0.000000 10 C 4.230069 1.083734 4.593171 2.664215 0.000000 11 C 3.692122 2.694969 5.303147 4.634363 2.885774 12 H 2.134672 4.934304 4.305259 5.003178 4.643441 13 H 1.087818 6.013964 2.463602 4.306866 5.315927 14 H 4.614388 2.098403 6.007264 4.921932 2.682172 15 O 4.661488 2.775259 5.870972 4.822018 2.870052 16 S 4.886333 2.545550 5.550945 4.091463 2.325470 17 O 4.859917 3.624551 5.116435 3.823490 3.031848 18 H 4.053609 3.720049 5.925093 5.577684 3.951589 19 H 4.870198 1.801018 4.762354 2.443777 1.082715 11 12 13 14 15 11 C 0.000000 12 H 2.658864 0.000000 13 H 4.590132 2.495503 0.000000 14 H 1.084536 3.720761 5.570220 0.000000 15 O 2.102494 4.039054 5.574924 2.159760 0.000000 16 S 3.115577 4.880159 5.858323 3.050947 1.451863 17 O 4.155540 5.302518 5.729715 4.317485 2.613053 18 H 1.083279 2.462390 4.776171 1.811523 2.528965 19 H 3.967049 5.588957 5.929535 3.713462 3.705450 16 17 18 19 16 S 0.000000 17 O 1.425899 0.000000 18 H 3.810593 4.808980 0.000000 19 H 2.795853 3.172014 5.028470 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): 1.6576403 0.8107976 0.6889035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753963245513 -2.212638755021 -0.436851769591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698364511587 -2.649293993094 1.022969226967 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 0.925296842063 -0.633587377834 1.664174090843 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 1.441227981137 1.886863197794 0.666049093345 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 3.658035472007 2.217945106002 -0.941601399137 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 5.250774135575 0.281835645185 -1.449113808290 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 -2.352792183392 0.243956084851 3.941067313834 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 6.084523195130 -3.715388660140 -0.900552768079 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.296089061049 -4.523785153897 1.774055996292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.282298233909 -1.173187336723 2.921316290471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244634496533 3.820640736564 0.991637567684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.986887503378 4.104267842122 -1.702730173132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919459002697 0.527966804815 -2.624154966349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.675453866130 3.858871785958 2.458486455731 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 O15 Shell 15 SP 6 bf 39 - 42 -3.339013795980 2.139763356432 -0.848279163791 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.903080039111 -0.528261602091 -0.546710998327 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 O17 Shell 17 SP 6 bf 52 - 55 -3.433934739634 -2.611408763582 -2.190198257193 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 H18 Shell 18 S 6 bf 56 - 56 -0.110354336982 5.573369283720 -0.057426887452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719852981622 -3.075353536741 3.534970837055 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0677563644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540826752706E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16685 -1.09743 -1.08151 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71334 Alpha occ. eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31060 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16685 -1.09743 -1.08151 -1.01589 -0.98977 1 1 C 1S 0.01747 0.28028 -0.16923 0.37493 -0.15788 2 1PX -0.00949 -0.07617 0.03868 -0.01537 0.08769 3 1PY 0.00542 0.07249 -0.03897 0.06647 0.07891 4 1PZ 0.00376 0.03008 -0.01483 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30307 -0.16215 0.15005 -0.36704 6 1PX -0.01455 0.00725 -0.01905 0.15421 0.04007 7 1PY 0.01572 0.10463 -0.04550 -0.00649 -0.01964 8 1PZ 0.00064 -0.03301 0.02462 -0.09602 -0.01964 9 3 C 1S 0.09732 0.38053 -0.12648 -0.27190 -0.31005 10 1PX -0.03427 0.03690 -0.04715 0.15040 0.04025 11 1PY 0.00678 0.03572 0.01155 -0.08264 0.18561 12 1PZ -0.00918 -0.04395 0.02568 -0.06007 -0.06056 13 4 C 1S 0.06824 0.38391 -0.10939 -0.27898 0.29197 14 1PX -0.02355 0.01064 -0.04874 0.16611 0.03752 15 1PY -0.01772 -0.05942 0.03621 -0.04589 0.19157 16 1PZ 0.00482 -0.00588 0.01389 -0.08306 -0.08856 17 5 C 1S 0.02357 0.30734 -0.15129 0.14478 0.38241 18 1PX -0.01037 -0.03228 -0.00483 0.13183 -0.03101 19 1PY -0.00768 -0.09037 0.05324 -0.10974 0.01346 20 1PZ 0.00675 0.04648 -0.01380 -0.05439 0.01744 21 6 C 1S 0.01507 0.27703 -0.16389 0.36621 0.17682 22 1PX -0.00852 -0.09263 0.04624 -0.03900 -0.04930 23 1PY -0.00031 -0.00295 0.00637 -0.04773 0.13496 24 1PZ 0.00494 0.06170 -0.03267 0.03947 -0.00470 25 7 H 1S 0.04548 0.07303 0.00810 -0.13941 -0.09549 26 8 H 1S 0.00366 0.08047 -0.05196 0.14334 -0.06407 27 9 H 1S 0.01328 0.09191 -0.05027 0.03756 -0.16768 28 10 C 1S 0.09894 0.18260 -0.02648 -0.30857 -0.30695 29 1PX -0.00115 0.08347 -0.03492 -0.07195 -0.09606 30 1PY 0.01573 0.03645 0.01521 -0.05435 0.02749 31 1PZ -0.04589 -0.04850 0.01266 0.04135 0.04126 32 11 C 1S 0.04410 0.20572 -0.00339 -0.33856 0.31393 33 1PX -0.00053 0.05325 -0.03961 -0.04413 0.08907 34 1PY -0.02950 -0.08543 0.00436 0.08565 -0.03165 35 1PZ -0.00118 -0.00997 0.00106 -0.01454 -0.04008 36 12 H 1S 0.00665 0.09600 -0.04534 0.03477 0.17745 37 13 H 1S 0.00300 0.07875 -0.04971 0.13845 0.07090 38 14 H 1S 0.02622 0.08191 0.01774 -0.15046 0.09581 39 15 O 1S 0.39514 0.16873 0.59377 0.15463 0.03072 40 1PX -0.02488 0.01497 -0.04288 -0.05881 0.02200 41 1PY -0.23577 -0.03155 -0.17856 -0.06516 0.01468 42 1PZ 0.00747 0.03342 0.04031 -0.03088 0.00264 43 16 S 1S 0.62510 -0.05915 0.05834 0.03926 -0.00586 44 1PX 0.12201 0.02340 0.01408 -0.03444 -0.01740 45 1PY 0.01082 0.16693 0.42127 0.08153 -0.00052 46 1PZ -0.18344 0.09979 0.09848 -0.05423 -0.04745 47 1D 0 -0.02556 -0.00851 -0.03374 -0.01126 -0.00119 48 1D+1 -0.01120 0.00766 0.00702 -0.00485 -0.00460 49 1D-1 0.04962 -0.02974 -0.05371 -0.00611 0.00756 50 1D+2 -0.08187 0.00798 -0.02460 -0.01972 -0.00526 51 1D-2 0.00392 0.01387 0.03387 0.00483 0.00161 52 17 O 1S 0.47501 -0.28166 -0.47911 -0.02385 0.05903 53 1PX -0.02951 0.02662 0.03269 -0.00837 -0.00905 54 1PY 0.22477 -0.07525 -0.09058 0.00981 0.01411 55 1PZ 0.14911 -0.05980 -0.10123 -0.01355 -0.00149 56 18 H 1S 0.01080 0.06886 -0.00166 -0.11764 0.14624 57 19 H 1S 0.03504 0.05693 -0.01686 -0.10548 -0.14021 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71334 1 1 C 1S 0.30193 0.27565 0.10348 -0.14680 0.19180 2 1PX -0.08462 0.16801 0.14117 -0.00148 0.04889 3 1PY -0.14293 0.05065 0.14543 0.10897 -0.12680 4 1PZ 0.09579 -0.12549 -0.13063 -0.02704 0.00517 5 2 C 1S 0.28025 -0.19860 -0.29887 0.04896 -0.12704 6 1PX 0.16267 0.12116 0.01991 -0.15546 0.18484 7 1PY -0.05310 -0.07509 0.18801 0.06589 -0.06198 8 1PZ -0.08802 -0.06443 -0.06074 0.09167 -0.09869 9 3 C 1S -0.13618 -0.18339 0.20356 0.16186 -0.13082 10 1PX 0.14825 -0.22230 0.01399 0.04675 -0.09434 11 1PY 0.01977 -0.00038 0.30600 -0.10001 0.13125 12 1PZ -0.08513 0.12749 -0.08081 0.02867 0.05406 13 4 C 1S 0.10878 -0.19996 0.21733 -0.14611 0.16041 14 1PX -0.13707 -0.17435 -0.10164 -0.08222 0.11976 15 1PY 0.14116 0.14446 -0.25718 -0.06339 0.03448 16 1PZ 0.04171 0.06550 0.14591 0.06736 -0.08916 17 5 C 1S -0.30086 -0.17136 -0.28634 -0.07352 0.10646 18 1PX -0.13932 0.14443 -0.05282 0.15112 -0.18569 19 1PY 0.06893 -0.04312 -0.17301 -0.07637 0.08886 20 1PZ 0.07014 -0.08817 0.08589 -0.08117 0.10131 21 6 C 1S -0.26359 0.30224 0.10913 0.16778 -0.18828 22 1PX 0.03381 0.11955 0.06547 0.05363 -0.07105 23 1PY -0.20569 -0.15394 -0.22697 0.06320 -0.09169 24 1PZ 0.03404 -0.03767 0.02125 -0.05288 0.07412 25 7 H 1S -0.13516 0.20958 -0.07437 -0.10495 0.18001 26 8 H 1S 0.15055 0.18167 0.05575 -0.11084 0.16353 27 9 H 1S 0.11609 -0.07445 -0.25269 0.02456 -0.06667 28 10 C 1S -0.33196 0.31797 -0.16507 -0.09028 0.23976 29 1PX -0.02960 -0.09548 0.07809 0.16676 -0.10608 30 1PY 0.00325 0.02335 0.14303 -0.01675 0.00496 31 1PZ 0.01044 0.05887 -0.08022 -0.02332 0.13814 32 11 C 1S 0.36730 0.27443 -0.14998 0.12074 -0.20908 33 1PX 0.01721 -0.09135 0.02573 -0.14443 0.10418 34 1PY -0.00269 0.05762 -0.17512 0.07431 -0.11819 35 1PZ -0.00293 0.05001 0.04927 0.02345 -0.07163 36 12 H 1S -0.12570 -0.06552 -0.24986 -0.04256 0.05752 37 13 H 1S -0.12722 0.19354 0.05821 0.12454 -0.15388 38 14 H 1S 0.15467 0.19281 -0.06937 0.12476 -0.16430 39 15 O 1S 0.05738 -0.05201 -0.03159 0.41795 0.29734 40 1PX 0.03526 0.04912 -0.00432 0.07440 0.01838 41 1PY 0.03721 0.03399 -0.03250 0.25306 0.15724 42 1PZ 0.00898 0.05789 -0.01114 -0.02182 -0.04157 43 16 S 1S -0.04027 0.03299 -0.00692 -0.41626 -0.31024 44 1PX -0.01675 0.03055 0.00519 0.01560 0.02093 45 1PY 0.00275 -0.03438 0.01494 -0.00277 -0.00063 46 1PZ -0.05384 0.07903 -0.02598 -0.08781 -0.00341 47 1D 0 -0.00179 0.00711 -0.00204 -0.00190 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00823 0.00405 0.00035 0.01274 -0.00116 50 1D+2 -0.00410 0.01052 0.00028 -0.00765 -0.00642 51 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 52 17 O 1S 0.06576 -0.01848 -0.00131 0.40022 0.31374 53 1PX -0.00670 0.00849 0.00029 0.03155 0.03583 54 1PY 0.00566 -0.00716 0.00760 -0.14180 -0.15214 55 1PZ -0.01140 0.02219 -0.01047 -0.13647 -0.11194 56 18 H 1S 0.16778 0.13580 -0.17389 0.08563 -0.13447 57 19 H 1S -0.14839 0.15596 -0.17929 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03723 -0.02564 0.18476 -0.01435 -0.02111 2 1PX 0.25914 -0.12191 0.10279 -0.04056 0.13840 3 1PY -0.22776 -0.24827 -0.12718 0.01213 -0.11640 4 1PZ -0.11131 0.14845 -0.04246 -0.07605 -0.02688 5 2 C 1S 0.00625 0.07845 -0.18115 0.00665 -0.00802 6 1PX -0.11176 0.19921 0.05135 -0.07865 -0.04884 7 1PY -0.22490 -0.20043 0.18745 -0.05298 -0.05408 8 1PZ 0.12766 -0.07264 -0.10221 -0.08101 0.08935 9 3 C 1S 0.10235 -0.02699 0.20188 -0.05870 0.02357 10 1PX -0.15141 -0.08167 -0.16010 -0.10874 0.12621 11 1PY -0.05270 0.27299 -0.03031 -0.07554 0.08716 12 1PZ 0.09876 -0.01187 0.05980 -0.20850 -0.02678 13 4 C 1S 0.09189 -0.02705 -0.21225 0.01086 0.06885 14 1PX -0.11652 -0.17187 0.10940 -0.11283 0.09391 15 1PY 0.15452 -0.16602 -0.14008 -0.01972 -0.13612 16 1PZ 0.02317 0.17013 -0.05936 -0.21460 0.02855 17 5 C 1S 0.00555 0.08366 0.17286 -0.01092 0.01849 18 1PX -0.00720 0.23845 0.00773 -0.08587 -0.04007 19 1PY 0.27421 0.02784 0.20120 -0.05560 0.01580 20 1PZ -0.07680 -0.16293 -0.07579 -0.05901 0.05479 21 6 C 1S 0.03862 -0.03063 -0.19099 0.01706 -0.01869 22 1PX 0.30362 -0.01612 -0.14043 -0.04010 0.10146 23 1PY -0.00756 0.30612 -0.03168 -0.03899 0.03068 24 1PZ -0.20128 -0.07344 0.09180 -0.05564 -0.04732 25 7 H 1S -0.18849 0.14150 -0.11893 -0.11853 0.02540 26 8 H 1S 0.25523 0.03181 0.21009 -0.02037 0.12029 27 9 H 1S 0.17610 0.10696 -0.24340 0.02856 0.06257 28 10 C 1S -0.06816 -0.05978 -0.02748 -0.04060 -0.01660 29 1PX 0.25316 -0.06637 0.26014 -0.09837 -0.07604 30 1PY -0.02633 0.32439 0.11957 -0.11912 -0.06330 31 1PZ -0.14566 -0.02004 -0.21402 -0.22744 0.09519 32 11 C 1S -0.06472 -0.05330 0.01702 -0.04897 -0.03260 33 1PX 0.22169 -0.17260 -0.20524 -0.07222 -0.13500 34 1PY -0.15029 -0.20802 0.29060 -0.13093 -0.00031 35 1PZ -0.09523 0.21589 -0.00993 -0.19793 0.06732 36 12 H 1S 0.18349 0.11599 0.24063 -0.03705 -0.00011 37 13 H 1S 0.25332 0.02630 -0.21263 0.00543 0.07175 38 14 H 1S -0.19351 0.16454 0.10394 -0.08821 0.09193 39 15 O 1S -0.01551 -0.02773 0.00330 0.09502 0.27015 40 1PX -0.02265 0.07664 0.04014 0.45802 -0.05680 41 1PY -0.06269 -0.00541 0.04547 0.12530 0.48166 42 1PZ -0.09600 0.13697 0.01600 0.15930 -0.00964 43 16 S 1S -0.03075 -0.00738 0.01930 0.00649 0.07342 44 1PX 0.00193 0.06353 0.04079 0.39701 -0.22157 45 1PY 0.03503 0.00453 -0.02766 -0.18237 -0.30982 46 1PZ -0.08733 0.08972 -0.00886 0.21488 -0.00502 47 1D 0 -0.00268 -0.00280 0.00172 -0.01158 0.01558 48 1D+1 -0.00337 0.00291 -0.00068 -0.01491 0.01176 49 1D-1 -0.01246 0.01549 0.00858 0.01637 0.06066 50 1D+2 -0.00076 0.00395 0.00910 0.03262 -0.01039 51 1D-2 0.00189 0.00698 -0.00374 0.00077 -0.02735 52 17 O 1S -0.00679 0.05626 -0.05064 -0.08538 -0.25804 53 1PX 0.00316 0.04400 0.01654 0.29447 -0.30330 54 1PY 0.02291 -0.05170 0.05083 -0.00587 0.20695 55 1PZ -0.04024 0.00120 0.03788 0.26841 0.35884 56 18 H 1S -0.07236 -0.22060 0.18057 -0.03610 -0.04286 57 19 H 1S -0.07796 -0.21219 -0.17336 0.02487 0.06892 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49622 1 1 C 1S -0.02187 0.03191 0.05407 -0.04939 0.00713 2 1PX 0.17870 -0.23993 -0.09776 -0.13002 0.09945 3 1PY -0.04136 0.11250 0.13242 0.02561 0.33992 4 1PZ -0.10198 0.12753 0.00201 0.02957 -0.01314 5 2 C 1S 0.02377 0.05969 -0.02724 0.05489 0.06998 6 1PX -0.18492 0.11682 0.03893 0.06131 -0.08362 7 1PY 0.06885 0.40581 0.02067 -0.12807 -0.03330 8 1PZ 0.10005 -0.17736 -0.07176 -0.05225 0.21979 9 3 C 1S 0.03925 0.04622 -0.03069 0.01775 -0.04980 10 1PX 0.21363 0.15742 -0.19002 -0.15549 0.01932 11 1PY -0.03511 -0.03189 -0.13942 0.07386 -0.14789 12 1PZ -0.14806 -0.08089 0.08449 0.01870 0.20624 13 4 C 1S 0.02345 -0.04402 -0.02535 -0.01002 -0.05468 14 1PX 0.17793 -0.17296 -0.15868 0.01735 0.13879 15 1PY -0.12349 0.06535 0.24171 -0.02025 0.22689 16 1PZ -0.05125 0.06958 0.03785 -0.13007 0.01345 17 5 C 1S 0.01948 -0.06581 0.01697 -0.06873 0.04243 18 1PX -0.14715 0.06083 0.08309 -0.07902 -0.08207 19 1PY 0.17225 0.40626 -0.01115 -0.10194 0.18462 20 1PZ 0.06744 -0.17328 -0.05842 0.00129 0.14727 21 6 C 1S -0.03619 -0.03056 0.01367 0.05909 0.02613 22 1PX 0.20457 0.23921 -0.18038 0.03930 0.03050 23 1PY -0.11158 -0.06662 -0.04212 0.00140 -0.28760 24 1PZ -0.09225 -0.14959 0.11796 -0.08916 0.20246 25 7 H 1S 0.07326 0.09720 -0.20777 0.17849 0.18935 26 8 H 1S 0.11424 -0.17796 -0.09155 -0.11139 -0.13534 27 9 H 1S 0.02141 -0.29553 -0.05252 0.08172 0.12643 28 10 C 1S -0.06369 0.02049 -0.01744 0.02967 -0.02586 29 1PX -0.20502 -0.13074 0.18678 0.00476 0.06027 30 1PY 0.00245 0.02113 -0.13510 0.43012 0.39003 31 1PZ 0.02497 0.09369 -0.20396 -0.08209 0.05965 32 11 C 1S -0.02745 -0.02141 0.01520 -0.03225 -0.04344 33 1PX -0.13825 0.11000 0.10578 0.15905 -0.01856 34 1PY 0.10651 -0.08597 -0.26475 0.25717 -0.12926 35 1PZ 0.09392 -0.08816 0.07995 -0.37955 0.16313 36 12 H 1S 0.09212 0.29312 0.02090 -0.10802 0.09910 37 13 H 1S 0.13017 0.17887 -0.15499 0.09474 -0.07934 38 14 H 1S 0.12423 -0.11251 -0.01149 -0.27502 0.09289 39 15 O 1S -0.08604 0.05093 0.05634 0.05410 0.03586 40 1PX -0.12484 0.02932 -0.23404 -0.11615 0.12718 41 1PY -0.12792 0.06868 0.09114 0.10301 0.05877 42 1PZ 0.40024 -0.05086 0.28481 0.05835 0.02345 43 16 S 1S 0.07583 -0.00165 0.08327 0.05307 -0.02535 44 1PX -0.04381 -0.00848 -0.24925 -0.12890 0.11606 45 1PY 0.07945 -0.05551 -0.06341 -0.05517 -0.05347 46 1PZ 0.34093 -0.00651 0.24247 0.13910 -0.02367 47 1D 0 -0.04884 0.00613 -0.04647 -0.01250 0.00825 48 1D+1 0.01742 -0.00049 0.03379 0.02091 -0.01474 49 1D-1 0.01009 0.00270 0.02948 0.00893 0.02582 50 1D+2 -0.04058 0.00251 -0.05448 -0.01565 0.00857 51 1D-2 0.00600 -0.00169 -0.00105 -0.00287 -0.00701 52 17 O 1S 0.20941 -0.04082 0.06782 0.02798 -0.06075 53 1PX 0.03649 -0.03005 -0.24953 -0.14184 0.10624 54 1PY -0.37230 0.03594 -0.26999 -0.14120 0.12743 55 1PZ 0.02223 0.05642 0.17361 0.10499 0.08077 56 18 H 1S 0.01221 -0.01748 -0.18849 0.29772 -0.17243 57 19 H 1S 0.00474 0.02788 0.00637 -0.28418 -0.27253 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42442 1 1 C 1S -0.00162 0.03049 0.00689 0.01487 0.00817 2 1PX 0.11078 0.28671 -0.07780 0.02810 0.05019 3 1PY -0.03918 -0.07549 -0.01385 0.31428 0.07607 4 1PZ 0.32505 -0.08935 -0.24452 -0.01790 0.02506 5 2 C 1S -0.02772 0.00488 0.00715 -0.01802 -0.00692 6 1PX 0.25208 -0.22485 -0.18189 0.06695 0.02077 7 1PY 0.09006 0.15407 -0.06947 -0.30211 -0.05360 8 1PZ 0.17338 0.21060 -0.14176 0.10412 0.06661 9 3 C 1S 0.02286 0.05793 0.00770 0.00236 0.01045 10 1PX 0.08795 0.26410 0.00392 -0.03810 0.01318 11 1PY 0.08953 -0.09192 0.01504 0.34547 0.08992 12 1PZ 0.21229 -0.04245 -0.10918 -0.05560 -0.02371 13 4 C 1S 0.02275 -0.06337 -0.00116 0.01129 0.01116 14 1PX 0.14892 -0.27711 -0.01804 -0.11991 -0.10684 15 1PY 0.06824 0.04904 0.01528 -0.28996 -0.06159 16 1PZ 0.27280 0.08622 0.15358 0.15403 0.04618 17 5 C 1S -0.03334 -0.00305 -0.00504 -0.01066 -0.01872 18 1PX 0.22448 0.26394 0.03547 0.10744 0.08850 19 1PY -0.01654 -0.07993 0.01499 0.25279 0.05074 20 1PZ 0.25880 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0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846392 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848881 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645504 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808394 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621974 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826398 Mulliken charges: 1 1 C -0.058246 2 C -0.243068 3 C 0.191653 4 C -0.142072 5 C -0.079211 6 C -0.209108 7 H 0.173333 8 H 0.142544 9 H 0.161789 10 C -0.529752 11 C -0.101248 12 H 0.143509 13 H 0.153608 14 H 0.151119 15 O -0.645504 16 S 1.191606 17 O -0.621974 18 H 0.147421 19 H 0.173602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084297 2 C -0.081279 3 C 0.191653 4 C -0.142072 5 C 0.064297 6 C -0.055500 10 C -0.182817 11 C 0.197293 15 O -0.645504 16 S 1.191606 17 O -0.621974 APT charges: 1 1 C -0.058246 2 C -0.243068 3 C 0.191653 4 C -0.142072 5 C -0.079211 6 C -0.209108 7 H 0.173333 8 H 0.142544 9 H 0.161789 10 C -0.529752 11 C -0.101248 12 H 0.143509 13 H 0.153608 14 H 0.151119 15 O -0.645504 16 S 1.191606 17 O -0.621974 18 H 0.147421 19 H 0.173602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084297 2 C -0.081279 3 C 0.191653 4 C -0.142072 5 C 0.064297 6 C -0.055500 10 C -0.182817 11 C 0.197293 15 O -0.645504 16 S 1.191606 17 O -0.621974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3992 Z= 2.4970 Tot= 2.8950 N-N= 3.410677563644D+02 E-N=-6.107156818529D+02 KE=-3.438859681312D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166850 -0.910263 2 O -1.097434 -1.073434 3 O -1.081510 -0.901366 4 O -1.015894 -1.014783 5 O -0.989767 -1.004418 6 O -0.902938 -0.910538 7 O -0.846333 -0.860955 8 O -0.773041 -0.778211 9 O -0.746414 -0.663296 10 O -0.713345 -0.678488 11 O -0.633006 -0.623530 12 O -0.610603 -0.581171 13 O -0.591271 -0.608790 14 O -0.564112 -0.457103 15 O -0.542231 -0.411942 16 O -0.534577 -0.438523 17 O -0.527144 -0.524049 18 O -0.517146 -0.439586 19 O -0.510300 -0.510684 20 O -0.496224 -0.483924 21 O -0.478649 -0.444130 22 O -0.454134 -0.442659 23 O -0.439607 -0.332789 24 O -0.433495 -0.429724 25 O -0.424421 -0.287607 26 O -0.399855 -0.381475 27 O -0.378254 -0.372085 28 O -0.341865 -0.293186 29 O -0.310604 -0.335590 30 V -0.035474 -0.293145 31 V -0.008127 -0.172553 32 V 0.022679 -0.138812 33 V 0.031828 -0.272297 34 V 0.045138 -0.197202 35 V 0.093209 -0.224237 36 V 0.104187 -0.046732 37 V 0.140928 -0.216691 38 V 0.143110 -0.210911 39 V 0.158666 -0.229719 40 V 0.169285 -0.198195 41 V 0.181676 -0.213892 42 V 0.187298 -0.207653 43 V 0.193697 -0.211943 44 V 0.206808 -0.223418 45 V 0.208159 -0.236804 46 V 0.212816 -0.253408 47 V 0.214341 -0.248342 48 V 0.214694 -0.242186 49 V 0.223189 -0.221073 50 V 0.224977 -0.220831 51 V 0.226759 -0.233541 52 V 0.233128 -0.242238 53 V 0.284553 -0.064594 54 V 0.293988 -0.120917 55 V 0.300033 -0.096031 56 V 0.305180 -0.103161 57 V 0.335959 -0.038821 Total kinetic energy from orbitals=-3.438859681312D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.518 -5.252 124.271 -19.001 1.585 50.922 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 0.000004737 0.000006096 -0.000004286 2 6 -0.000006512 0.000002021 0.000003775 3 6 0.000011945 0.000007756 -0.000013229 4 6 0.000034389 -0.000028602 0.000000858 5 6 -0.000010170 0.000003430 0.000008996 6 6 0.000003439 -0.000010038 0.000000781 7 1 -0.000000489 -0.000001802 -0.000002989 8 1 -0.000000117 0.000000122 0.000000117 9 1 0.000000207 0.000000089 -0.000000060 10 6 -0.000017374 0.000006034 -0.000003653 11 6 -0.000071118 -0.000012549 -0.000040420 12 1 0.000000079 -0.000000086 -0.000000410 13 1 -0.000000735 -0.000000092 -0.000000228 14 1 0.000007161 -0.000000113 0.000011315 15 8 0.000023034 0.000052716 0.000010800 16 16 0.000007120 -0.000038385 0.000016558 17 8 0.000002683 0.000000496 0.000004150 18 1 0.000012306 0.000010670 0.000009905 19 1 -0.000000588 0.000002237 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071118 RMS 0.000016671 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 0.2659 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 2.556720 -1.162853 -0.211473 2 6 0 1.470110 -1.393696 0.560426 3 6 0 0.531241 -0.326162 0.903962 4 6 0 0.805871 1.011732 0.374789 5 6 0 1.979949 1.183261 -0.479055 6 6 0 2.820316 0.158625 -0.747925 7 1 0 -1.205183 0.140588 2.102462 8 1 0 3.261100 -1.957447 -0.457865 9 1 0 1.256541 -2.385610 0.957785 10 6 0 -0.625512 -0.611136 1.579651 11 6 0 -0.070992 2.040010 0.556448 12 1 0 2.153928 2.181379 -0.882214 13 1 0 3.703049 0.286767 -1.370714 14 1 0 -0.847676 2.051210 1.313290 15 8 0 -1.741274 1.136430 -0.436618 16 16 0 -2.028533 -0.270959 -0.276154 17 8 0 -1.777475 -1.375226 -1.139987 18 1 0 0.006326 2.972226 0.010636 19 1 0 -0.860490 -1.616927 1.903636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352716 0.000000 3 C 2.459026 1.462572 0.000000 4 C 2.852717 2.502350 1.464721 0.000000 5 C 2.430744 2.825096 2.507958 1.461824 0.000000 6 C 1.450367 2.438142 2.864194 2.458915 1.352179 7 H 4.604907 3.448057 2.160886 2.790715 4.230422 8 H 1.090064 2.135972 3.459449 3.941761 3.392027 9 H 2.133722 1.089679 2.184098 3.476337 3.914674 10 C 3.693117 2.458220 1.369614 2.476742 3.774462 11 C 4.213419 3.763687 2.466216 1.363541 2.452069 12 H 3.434533 3.915352 3.480129 2.182977 1.090433 13 H 2.181584 3.396951 3.950974 3.459189 2.137248 14 H 4.923923 4.219752 2.778644 2.166915 3.458511 15 O 4.879564 4.208161 3.016730 2.676169 3.721760 16 S 4.671638 3.768409 2.819249 3.178501 4.268941 17 O 4.437622 3.665863 3.257059 3.829594 4.593574 18 H 4.863406 4.637479 3.457302 2.148353 2.708391 19 H 4.044403 2.699211 2.145306 3.467561 4.646113 6 7 8 9 10 6 C 0.000000 7 H 4.932512 0.000000 8 H 2.180868 5.559201 0.000000 9 H 3.439182 3.708376 2.491113 0.000000 10 C 4.228932 1.083716 4.590182 2.660375 0.000000 11 C 3.687907 2.698954 5.302011 4.637837 2.895343 12 H 2.133926 4.935256 4.305320 5.004827 4.645880 13 H 1.087890 6.014571 2.462744 4.306845 5.314821 14 H 4.613529 2.097875 6.007359 4.923361 2.684845 15 O 4.675587 2.779572 5.881859 4.830737 2.892102 16 S 4.890649 2.550508 5.554951 4.097080 2.351213 17 O 4.862724 3.624733 5.117764 3.824497 3.050784 18 H 4.050964 3.723126 5.925768 5.582700 3.962513 19 H 4.871518 1.802001 4.762367 2.442811 1.082496 11 12 13 14 15 11 C 0.000000 12 H 2.653300 0.000000 13 H 4.585978 2.495588 0.000000 14 H 1.084515 3.721130 5.570120 0.000000 15 O 2.143006 4.057471 5.588838 2.167376 0.000000 16 S 3.140982 4.886129 5.861754 3.051758 1.445341 17 O 4.177775 5.307713 5.731631 4.315502 2.608535 18 H 1.083013 2.456586 4.773424 1.809557 2.573769 19 H 3.976357 5.592388 5.930540 3.715361 3.719348 16 17 18 19 16 S 0.000000 17 O 1.424304 0.000000 18 H 3.839421 4.837997 0.000000 19 H 2.815571 3.187934 5.039360 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): 1.6488573 0.8074170 0.6867836 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 340.7021109950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.078752 0.017719 0.037937 Rot= 1.000000 -0.000026 -0.000017 0.000044 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) = -0.553162701908E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-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 0.000053871 -0.000008796 -0.000114794 2 6 -0.000067546 -0.000030770 0.000018122 3 6 0.000363007 0.000126919 0.000069692 4 6 0.000496811 -0.000036641 0.000172790 5 6 0.000105593 0.000094145 0.000054477 6 6 0.000069424 -0.000155002 -0.000078938 7 1 0.000071651 -0.000055312 -0.000007280 8 1 -0.000004643 -0.000004859 -0.000012730 9 1 -0.000001804 -0.000007975 -0.000010524 10 6 0.000605925 0.000093374 0.001217997 11 6 0.000814680 0.000833259 0.000938027 12 1 0.000020117 -0.000000799 -0.000011003 13 1 -0.000005092 -0.000016455 -0.000018690 14 1 0.000154527 0.000059807 -0.000098687 15 8 -0.001644612 -0.000034108 -0.000832227 16 16 -0.001139008 -0.000607072 -0.001526874 17 8 -0.000203792 -0.000368060 -0.000117621 18 1 0.000222068 0.000103799 0.000224336 19 1 0.000088823 0.000014545 0.000133927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644612 RMS 0.000466004 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 = 0.000002773 at pt 18 Maximum DWI gradient std dev = 0.072349137 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 2.556374 -1.164105 -0.212158 2 6 0 1.470767 -1.394469 0.559693 3 6 0 0.532281 -0.325846 0.907130 4 6 0 0.808528 1.015232 0.377393 5 6 0 1.983025 1.183608 -0.479175 6 6 0 2.820762 0.158351 -0.749091 7 1 0 -1.204622 0.143173 2.101584 8 1 0 3.260417 -1.958534 -0.459835 9 1 0 1.256277 -2.386440 0.956580 10 6 0 -0.614169 -0.609862 1.593616 11 6 0 -0.055271 2.048383 0.568024 12 1 0 2.157253 2.181526 -0.882838 13 1 0 3.702771 0.284538 -1.373417 14 1 0 -0.847732 2.052567 1.307747 15 8 0 -1.757402 1.132642 -0.443939 16 16 0 -2.033666 -0.272192 -0.283448 17 8 0 -1.779401 -1.378638 -1.141169 18 1 0 0.031316 2.986300 0.033869 19 1 0 -0.850586 -1.614613 1.919040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351801 0.000000 3 C 2.460170 1.464044 0.000000 4 C 2.855179 2.505684 1.468136 0.000000 5 C 2.431416 2.826330 2.510967 1.463388 0.000000 6 C 1.451581 2.438576 2.866123 2.460142 1.351225 7 H 4.605157 3.449563 2.159521 2.790357 4.231302 8 H 1.090017 2.135521 3.460778 3.944108 3.391926 9 H 2.133144 1.089739 2.184642 3.479555 3.915967 10 C 3.690576 2.455925 1.366117 2.478749 3.776032 11 C 4.213010 3.765912 2.469245 1.360107 2.449309 12 H 3.435456 3.916619 3.483021 2.183457 1.090477 13 H 2.182043 3.396737 3.952906 3.460620 2.136708 14 H 4.923924 4.221029 2.778809 2.164444 3.458521 15 O 4.892590 4.220740 3.032363 2.696733 3.740940 16 S 4.676437 3.775108 2.829211 3.189394 4.276853 17 O 4.439373 3.668348 3.263093 3.838492 4.599912 18 H 4.864391 4.641083 3.461771 2.146433 2.705934 19 H 4.043803 2.699069 2.144109 3.470651 4.648746 6 7 8 9 10 6 C 0.000000 7 H 4.932575 0.000000 8 H 2.181322 5.560091 0.000000 9 H 3.439896 3.710256 2.491166 0.000000 10 C 4.228142 1.083387 4.587809 2.657181 0.000000 11 C 3.684913 2.702339 5.301477 4.640990 2.903527 12 H 2.133394 4.935977 4.305345 5.006149 4.648167 13 H 1.087955 6.014825 2.462048 4.306778 5.314058 14 H 4.612644 2.098412 6.007509 4.924932 2.687899 15 O 4.690623 2.786450 5.893567 4.840212 2.914607 16 S 4.895678 2.558949 5.558972 4.102614 2.377470 17 O 4.865959 3.627910 5.118619 3.825122 3.070478 18 H 4.048621 3.726440 5.926400 5.587330 3.972637 19 H 4.872487 1.802353 4.762108 2.441500 1.082275 11 12 13 14 15 11 C 0.000000 12 H 2.649150 0.000000 13 H 4.582927 2.495567 0.000000 14 H 1.084067 3.720918 5.569707 0.000000 15 O 2.181719 4.076434 5.603276 2.177651 0.000000 16 S 3.166088 4.893241 5.865551 3.056607 1.440707 17 O 4.199814 5.314015 5.733612 4.317218 2.606366 18 H 1.082824 2.451045 4.770697 1.807581 2.619897 19 H 3.984383 5.595382 5.931282 3.717781 3.735425 16 17 18 19 16 S 0.000000 17 O 1.422870 0.000000 18 H 3.870738 4.869507 0.000000 19 H 2.837733 3.206752 5.049755 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): 1.6397245 0.8037874 0.6844670 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 340.3090921059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000393 0.000184 0.000275 Rot= 1.000000 -0.000032 -0.000032 0.000053 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) = -0.584685931148E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-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 0.000010424 -0.000095204 -0.000141863 2 6 0.000000984 -0.000062275 -0.000033803 3 6 0.000345932 0.000138582 0.000271020 4 6 0.000531074 0.000214919 0.000314180 5 6 0.000305208 0.000086923 0.000048566 6 6 0.000083637 -0.000130834 -0.000137761 7 1 0.000063697 -0.000023330 0.000003851 8 1 -0.000008867 -0.000010946 -0.000022802 9 1 -0.000003541 -0.000008997 -0.000014315 10 6 0.001191986 0.000186530 0.001778540 11 6 0.001660883 0.001152242 0.001443707 12 1 0.000035744 0.000000258 -0.000007800 13 1 -0.000005646 -0.000024780 -0.000028652 14 1 0.000111332 0.000059171 -0.000098054 15 8 -0.002643163 -0.000391299 -0.001225740 16 16 -0.001764534 -0.000638195 -0.002438543 17 8 -0.000327832 -0.000590266 -0.000200481 18 1 0.000287057 0.000112288 0.000298717 19 1 0.000125624 0.000025210 0.000191234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643163 RMS 0.000731323 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 = 0.000001796 at pt 18 Maximum DWI gradient std dev = 0.040275525 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.53151 # 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 2.556037 -1.165349 -0.213039 2 6 0 1.471409 -1.395076 0.559029 3 6 0 0.533706 -0.325258 0.910274 4 6 0 0.811582 1.018567 0.380165 5 6 0 1.986280 1.183975 -0.479010 6 6 0 2.821303 0.157916 -0.750295 7 1 0 -1.203034 0.145857 2.101848 8 1 0 3.259457 -1.959817 -0.462155 9 1 0 1.255883 -2.387117 0.955323 10 6 0 -0.602991 -0.608201 1.607450 11 6 0 -0.039950 2.056518 0.579516 12 1 0 2.160899 2.181679 -0.883131 13 1 0 3.702443 0.282214 -1.376329 14 1 0 -0.846636 2.054804 1.303185 15 8 0 -1.773619 1.129245 -0.451069 16 16 0 -2.038993 -0.273622 -0.290888 17 8 0 -1.781409 -1.382321 -1.142468 18 1 0 0.056570 2.999968 0.057321 19 1 0 -0.839940 -1.611853 1.935220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351030 0.000000 3 C 2.461180 1.465323 0.000000 4 C 2.857360 2.508593 1.471087 0.000000 5 C 2.432013 2.827388 2.513537 1.464738 0.000000 6 C 1.452598 2.438920 2.867760 2.461227 1.350428 7 H 4.605277 3.450712 2.158254 2.790070 4.232049 8 H 1.089972 2.135150 3.461945 3.946184 3.391857 9 H 2.132648 1.089791 2.185138 3.482369 3.917077 10 C 3.688367 2.453873 1.363154 2.480648 3.777504 11 C 4.212804 3.768040 2.472112 1.357272 2.446919 12 H 3.436241 3.917703 3.485512 2.183896 1.090513 13 H 2.182413 3.396532 3.954551 3.461874 2.136252 14 H 4.924074 4.222413 2.779284 2.162276 3.458320 15 O 4.905888 4.233521 3.048374 2.717805 3.760401 16 S 4.681403 3.781923 2.839760 3.200912 4.285184 17 O 4.441211 3.670978 3.269692 3.847892 4.606683 18 H 4.865213 4.644340 3.465879 2.144813 2.703565 19 H 4.043148 2.698746 2.143068 3.473446 4.651094 6 7 8 9 10 6 C 0.000000 7 H 4.932560 0.000000 8 H 2.181696 5.560737 0.000000 9 H 3.440475 3.711704 2.491212 0.000000 10 C 4.227491 1.083091 4.585699 2.654283 0.000000 11 C 3.682370 2.705713 5.301142 4.643953 2.911081 12 H 2.132931 4.936670 4.305350 5.007281 4.650324 13 H 1.088015 6.014982 2.461433 4.306691 5.313430 14 H 4.611804 2.099753 6.007796 4.926688 2.691382 15 O 4.705988 2.794638 5.905445 4.849806 2.937106 16 S 4.900995 2.569042 5.562927 4.108054 2.403691 17 O 4.869403 3.632552 5.119244 3.825635 3.090304 18 H 4.046388 3.729965 5.926872 5.591551 3.982060 19 H 4.873271 1.802539 4.761674 2.440022 1.082079 11 12 13 14 15 11 C 0.000000 12 H 2.645512 0.000000 13 H 4.580283 2.495510 0.000000 14 H 1.083717 3.720395 5.569200 0.000000 15 O 2.219808 4.095696 5.617902 2.189375 0.000000 16 S 3.191132 4.900851 5.869516 3.063388 1.436703 17 O 4.221791 5.320821 5.735678 4.320746 2.605006 18 H 1.082636 2.445864 4.768012 1.805904 2.666018 19 H 3.991849 5.598126 5.931871 3.720737 3.752299 16 17 18 19 16 S 0.000000 17 O 1.421531 0.000000 18 H 3.902438 4.901236 0.000000 19 H 2.860795 3.226641 5.059557 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): 1.6305965 0.8000644 0.6820771 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 339.9093508679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 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) = -0.627178330626E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 -0.000008141 -0.000140848 -0.000187918 2 6 0.000033244 -0.000057657 -0.000050844 3 6 0.000400203 0.000182469 0.000372416 4 6 0.000630892 0.000319743 0.000414470 5 6 0.000441777 0.000090097 0.000092932 6 6 0.000109708 -0.000149189 -0.000177423 7 1 0.000070854 -0.000003650 0.000018664 8 1 -0.000014627 -0.000016759 -0.000032486 9 1 -0.000005925 -0.000007894 -0.000017120 10 6 0.001490393 0.000301853 0.002084550 11 6 0.002026974 0.001284598 0.001702992 12 1 0.000049028 0.000000987 -0.000002189 13 1 -0.000006928 -0.000031017 -0.000037449 14 1 0.000110474 0.000064902 -0.000082074 15 8 -0.003217197 -0.000468200 -0.001405803 16 16 -0.002186516 -0.000765253 -0.003002138 17 8 -0.000409656 -0.000770491 -0.000266449 18 1 0.000332546 0.000126363 0.000346218 19 1 0.000152896 0.000039945 0.000229650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217197 RMS 0.000886328 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022713772 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.79729 # 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 2.555687 -1.166624 -0.214174 2 6 0 1.472054 -1.395505 0.558438 3 6 0 0.535575 -0.324360 0.913430 4 6 0 0.815125 1.021765 0.383136 5 6 0 1.989842 1.184376 -0.478474 6 6 0 2.821978 0.157294 -0.751555 7 1 0 -1.200391 0.148960 2.103131 8 1 0 3.258137 -1.961371 -0.464941 9 1 0 1.255348 -2.387615 0.954037 10 6 0 -0.591961 -0.605970 1.621109 11 6 0 -0.025159 2.064253 0.590872 12 1 0 2.165069 2.181877 -0.882907 13 1 0 3.702089 0.279745 -1.379493 14 1 0 -0.844318 2.057597 1.299887 15 8 0 -1.790011 1.126271 -0.457904 16 16 0 -2.044533 -0.275263 -0.298518 17 8 0 -1.783506 -1.386317 -1.143891 18 1 0 0.081737 3.013106 0.080954 19 1 0 -0.828713 -1.608410 1.952107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350398 0.000000 3 C 2.462062 1.466412 0.000000 4 C 2.859262 2.511072 1.473572 0.000000 5 C 2.432537 2.828264 2.515665 1.465869 0.000000 6 C 1.453427 2.439172 2.869113 2.462172 1.349786 7 H 4.605299 3.451581 2.157081 2.789709 4.232535 8 H 1.089928 2.134854 3.462955 3.947992 3.391825 9 H 2.132233 1.089836 2.185576 3.484767 3.917995 10 C 3.686500 2.452100 1.360680 2.482336 3.778795 11 C 4.212770 3.769963 2.474659 1.354995 2.444977 12 H 3.436894 3.918597 3.487592 2.184278 1.090541 13 H 2.182702 3.396335 3.955913 3.462949 2.135880 14 H 4.924227 4.223652 2.779779 2.160354 3.457968 15 O 4.919538 4.246571 3.064839 2.739526 3.780355 16 S 4.686540 3.788891 2.850998 3.213188 4.294078 17 O 4.443111 3.673783 3.276959 3.857921 4.614043 18 H 4.865971 4.647238 3.469534 2.143504 2.701495 19 H 4.042537 2.698365 2.142175 3.475874 4.653131 6 7 8 9 10 6 C 0.000000 7 H 4.932419 0.000000 8 H 2.182000 5.561201 0.000000 9 H 3.440921 3.712853 2.491254 0.000000 10 C 4.226948 1.082798 4.583881 2.651753 0.000000 11 C 3.680325 2.708587 5.300983 4.646581 2.917661 12 H 2.132538 4.937154 4.305345 5.008214 4.652247 13 H 1.088070 6.014988 2.460914 4.306589 5.312906 14 H 4.610997 2.101162 6.008066 4.928297 2.694709 15 O 4.721821 2.803871 5.917548 4.859545 2.959439 16 S 4.906656 2.580787 5.566773 4.113410 2.429876 17 O 4.873105 3.638716 5.119553 3.826034 3.110296 18 H 4.044460 3.733146 5.927305 5.595303 3.990446 19 H 4.873915 1.802582 4.761202 2.438568 1.081895 11 12 13 14 15 11 C 0.000000 12 H 2.642529 0.000000 13 H 4.578120 2.495423 0.000000 14 H 1.083406 3.719737 5.568631 0.000000 15 O 2.257088 4.115530 5.632859 2.202619 0.000000 16 S 3.215932 4.909154 5.873687 3.072075 1.433346 17 O 4.243539 5.328355 5.737859 4.326045 2.604557 18 H 1.082480 2.441361 4.765619 1.804542 2.711817 19 H 3.998389 5.600563 5.932357 3.723606 3.769711 16 17 18 19 16 S 0.000000 17 O 1.420293 0.000000 18 H 3.934258 4.932980 0.000000 19 H 2.884582 3.247485 5.068386 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): 1.6215323 0.7962322 0.6796038 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 339.5033971788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 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) = -0.675250082088E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-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 -0.000025772 -0.000170513 -0.000232472 2 6 0.000054167 -0.000038549 -0.000054939 3 6 0.000451145 0.000225572 0.000434104 4 6 0.000710521 0.000374835 0.000482234 5 6 0.000545575 0.000091434 0.000148099 6 6 0.000133412 -0.000166440 -0.000200457 7 1 0.000078443 0.000013489 0.000033343 8 1 -0.000020853 -0.000021690 -0.000041097 9 1 -0.000008164 -0.000005495 -0.000018160 10 6 0.001621808 0.000413360 0.002183602 11 6 0.002162110 0.001291048 0.001794169 12 1 0.000060124 0.000002024 0.000005858 13 1 -0.000007425 -0.000034785 -0.000042890 14 1 0.000110116 0.000068435 -0.000058959 15 8 -0.003498538 -0.000480948 -0.001437902 16 16 -0.002420478 -0.000854589 -0.003291667 17 8 -0.000458319 -0.000883224 -0.000313065 18 1 0.000345148 0.000122653 0.000362534 19 1 0.000166980 0.000053385 0.000247666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498538 RMS 0.000958814 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015941805 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06308 # 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 2.555287 -1.167947 -0.215574 2 6 0 1.472708 -1.395763 0.557916 3 6 0 0.537867 -0.323161 0.916648 4 6 0 0.819156 1.024877 0.386319 5 6 0 1.993754 1.184819 -0.477564 6 6 0 2.822795 0.156511 -0.752863 7 1 0 -1.196809 0.152563 2.105274 8 1 0 3.256415 -1.963204 -0.468237 9 1 0 1.254685 -2.387929 0.952758 10 6 0 -0.581086 -0.603160 1.634516 11 6 0 -0.010839 2.071578 0.602061 12 1 0 2.169840 2.182156 -0.882086 13 1 0 3.701752 0.277137 -1.382852 14 1 0 -0.840904 2.060786 1.297809 15 8 0 -1.806602 1.123593 -0.464430 16 16 0 -2.050265 -0.277094 -0.306302 17 8 0 -1.785696 -1.390562 -1.145443 18 1 0 0.106445 3.025529 0.104385 19 1 0 -0.817142 -1.604288 1.969396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349876 0.000000 3 C 2.462839 1.467342 0.000000 4 C 2.860927 2.513180 1.475662 0.000000 5 C 2.432995 2.828977 2.517427 1.466818 0.000000 6 C 1.454108 2.439351 2.870236 2.462999 1.349265 7 H 4.605247 3.452238 2.155978 2.789238 4.232764 8 H 1.089886 2.134617 3.463835 3.949573 3.391820 9 H 2.131882 1.089875 2.185955 3.486801 3.918746 10 C 3.684923 2.450583 1.358598 2.483784 3.779888 11 C 4.212844 3.771646 2.476856 1.353152 2.443425 12 H 3.437441 3.919324 3.489325 2.184603 1.090562 13 H 2.182932 3.396147 3.957048 3.463876 2.135577 14 H 4.924343 4.224686 2.780196 2.158638 3.457536 15 O 4.933473 4.259837 3.081721 2.761905 3.800872 16 S 4.691797 3.796002 2.862892 3.226209 4.303558 17 O 4.445036 3.676772 3.284891 3.868577 4.622001 18 H 4.866667 4.649752 3.472697 2.142441 2.699781 19 H 4.042000 2.697994 2.141405 3.477947 4.654876 6 7 8 9 10 6 C 0.000000 7 H 4.932158 0.000000 8 H 2.182253 5.561531 0.000000 9 H 3.441262 3.713787 2.491293 0.000000 10 C 4.226475 1.082518 4.582325 2.649575 0.000000 11 C 3.678693 2.710865 5.300939 4.648843 2.923247 12 H 2.132202 4.937396 4.305337 5.008975 4.653909 13 H 1.088118 6.014851 2.460483 4.306482 5.312451 14 H 4.610229 2.102375 6.008280 4.929666 2.697682 15 O 4.738118 2.813916 5.929795 4.869361 2.981466 16 S 4.912651 2.593972 5.570461 4.118683 2.455927 17 O 4.877063 3.646256 5.119513 3.826369 3.130376 18 H 4.042858 3.735768 5.927703 5.598546 3.997673 19 H 4.874449 1.802536 4.760750 2.437235 1.081722 11 12 13 14 15 11 C 0.000000 12 H 2.640128 0.000000 13 H 4.576377 2.495319 0.000000 14 H 1.083138 3.719038 5.568039 0.000000 15 O 2.293653 4.136070 5.648181 2.217293 0.000000 16 S 3.240470 4.918203 5.878080 3.082435 1.430489 17 O 4.265009 5.336659 5.740181 4.332887 2.604840 18 H 1.082340 2.437622 4.763588 1.803458 2.756929 19 H 4.003963 5.602693 5.932768 3.726172 3.787330 16 17 18 19 16 S 0.000000 17 O 1.419142 0.000000 18 H 3.965776 4.964285 0.000000 19 H 2.908752 3.268944 5.076070 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): 1.6126014 0.7923019 0.6770545 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 339.0938487137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 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) = -0.725260479737E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-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 -0.000043924 -0.000188729 -0.000272569 2 6 0.000066430 -0.000014432 -0.000051013 3 6 0.000495280 0.000263671 0.000469098 4 6 0.000771187 0.000397156 0.000524874 5 6 0.000622803 0.000092940 0.000203956 6 6 0.000154118 -0.000179680 -0.000210212 7 1 0.000084629 0.000027872 0.000045334 8 1 -0.000027043 -0.000025567 -0.000048484 9 1 -0.000009990 -0.000002656 -0.000017882 10 6 0.001640307 0.000508993 0.002148081 11 6 0.002151629 0.001224213 0.001776886 12 1 0.000069369 0.000003332 0.000014899 13 1 -0.000007062 -0.000036690 -0.000045360 14 1 0.000110622 0.000069250 -0.000035105 15 8 -0.003583434 -0.000465027 -0.001381642 16 16 -0.002518078 -0.000913079 -0.003380546 17 8 -0.000482598 -0.000937314 -0.000345396 18 1 0.000335651 0.000111436 0.000355259 19 1 0.000170103 0.000064312 0.000249821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583434 RMS 0.000975641 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= -0.0002822102 Current lowest Hessian eigenvalue = 0.0000090550 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012477529 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32888 # 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 2.554804 -1.169332 -0.217253 2 6 0 1.473372 -1.395862 0.557463 3 6 0 0.540568 -0.321669 0.919970 4 6 0 0.823677 1.027942 0.389725 5 6 0 1.998060 1.185316 -0.476276 6 6 0 2.823762 0.155585 -0.754208 7 1 0 -1.192388 0.156725 2.108136 8 1 0 3.254248 -1.965323 -0.472088 9 1 0 1.253900 -2.388061 0.951509 10 6 0 -0.570380 -0.599776 1.647606 11 6 0 0.003057 2.078498 0.613044 12 1 0 2.175283 2.182546 -0.880603 13 1 0 3.701475 0.274397 -1.386348 14 1 0 -0.836491 2.064249 1.296893 15 8 0 -1.823414 1.121110 -0.470641 16 16 0 -2.056176 -0.279108 -0.314195 17 8 0 -1.787979 -1.394994 -1.147135 18 1 0 0.130408 3.037138 0.127275 19 1 0 -0.805450 -1.599505 1.986805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349442 0.000000 3 C 2.463525 1.468137 0.000000 4 C 2.862383 2.514968 1.477417 0.000000 5 C 2.433398 2.829556 2.518886 1.467616 0.000000 6 C 1.454670 2.439472 2.871170 2.463722 1.348842 7 H 4.605139 3.452736 2.154933 2.788633 4.232746 8 H 1.089846 2.134428 3.464605 3.950954 3.391836 9 H 2.131585 1.089908 2.186278 3.488520 3.919357 10 C 3.683594 2.449303 1.356836 2.484980 3.780781 11 C 4.212981 3.773075 2.478694 1.351650 2.442218 12 H 3.437901 3.919913 3.490766 2.184876 1.090577 13 H 2.183116 3.395970 3.957996 3.464677 2.135328 14 H 4.924385 4.225469 2.780462 2.157092 3.457070 15 O 4.947638 4.273283 3.099004 2.784960 3.822017 16 S 4.697130 3.803240 2.875422 3.239974 4.313656 17 O 4.446951 3.679955 3.293491 3.879859 4.630566 18 H 4.867318 4.651892 3.475368 2.141581 2.698452 19 H 4.041562 2.697688 2.140740 3.479684 4.656357 6 7 8 9 10 6 C 0.000000 7 H 4.931782 0.000000 8 H 2.182467 5.561764 0.000000 9 H 3.441522 3.714572 2.491331 0.000000 10 C 4.226048 1.082255 4.581005 2.647737 0.000000 11 C 3.677411 2.712490 5.300967 4.650733 2.927849 12 H 2.131918 4.937380 4.305330 5.009594 4.655301 13 H 1.088162 6.014579 2.460128 4.306377 5.312043 14 H 4.609498 2.103194 6.008402 4.930729 2.700156 15 O 4.754882 2.824592 5.942115 4.879206 3.003084 16 S 4.918980 2.608403 5.573944 4.123868 2.481749 17 O 4.881275 3.655044 5.119084 3.826685 3.150476 18 H 4.041598 3.737697 5.928088 5.601284 4.003705 19 H 4.874903 1.802439 4.760371 2.436099 1.081560 11 12 13 14 15 11 C 0.000000 12 H 2.638252 0.000000 13 H 4.575002 2.495210 0.000000 14 H 1.082910 3.718369 5.567449 0.000000 15 O 2.329584 4.157439 5.663907 2.233317 0.000000 16 S 3.264738 4.928063 5.882722 3.094278 1.428028 17 O 4.286162 5.345772 5.742665 4.341079 2.605702 18 H 1.082210 2.434679 4.761965 1.802613 2.801087 19 H 4.008568 5.604526 5.933131 3.728276 3.804871 16 17 18 19 16 S 0.000000 17 O 1.418069 0.000000 18 H 3.996690 4.994810 0.000000 19 H 2.932979 3.290710 5.082533 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): 1.6038542 0.7882824 0.6744328 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 338.6825213521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 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) = -0.774842789184E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 -0.000062896 -0.000198870 -0.000305771 2 6 0.000072689 0.000009128 -0.000043056 3 6 0.000528735 0.000293513 0.000486554 4 6 0.000812434 0.000400192 0.000548003 5 6 0.000678627 0.000094672 0.000254188 6 6 0.000171143 -0.000186956 -0.000209330 7 1 0.000088386 0.000039511 0.000053790 8 1 -0.000032842 -0.000028305 -0.000054511 9 1 -0.000011345 0.000000135 -0.000016743 10 6 0.001586908 0.000582303 0.002028793 11 6 0.002057025 0.001120301 0.001690288 12 1 0.000076868 0.000004738 0.000023895 13 1 -0.000005957 -0.000037179 -0.000045337 14 1 0.000110028 0.000067625 -0.000013366 15 8 -0.003539027 -0.000442401 -0.001277099 16 16 -0.002519440 -0.000944720 -0.003324704 17 8 -0.000488634 -0.000943116 -0.000367888 18 1 0.000312513 0.000097359 0.000332027 19 1 0.000164785 0.000072068 0.000240265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539027 RMS 0.000955930 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010572980 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.59468 # 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 2.554208 -1.170788 -0.219218 2 6 0 1.474047 -1.395812 0.557079 3 6 0 0.543670 -0.319894 0.923428 4 6 0 0.828692 1.030996 0.393361 5 6 0 2.002793 1.185878 -0.474604 6 6 0 2.824889 0.154537 -0.755571 7 1 0 -1.187225 0.161469 2.111594 8 1 0 3.251600 -1.967730 -0.476532 9 1 0 1.252998 -2.388017 0.950308 10 6 0 -0.559860 -0.595840 1.660322 11 6 0 0.016573 2.085038 0.623772 12 1 0 2.181465 2.183074 -0.878406 13 1 0 3.701301 0.271531 -1.389919 14 1 0 -0.831179 2.067904 1.297048 15 8 0 -1.840465 1.118736 -0.476541 16 16 0 -2.062256 -0.281302 -0.322143 17 8 0 -1.790351 -1.399546 -1.148990 18 1 0 0.153435 3.047896 0.149339 19 1 0 -0.793839 -1.594107 2.004066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349082 0.000000 3 C 2.464128 1.468814 0.000000 4 C 2.863654 2.516482 1.478888 0.000000 5 C 2.433753 2.830029 2.520096 1.468287 0.000000 6 C 1.455139 2.439550 2.871948 2.464352 1.348499 7 H 4.604988 3.453116 2.153937 2.787888 4.232499 8 H 1.089808 2.134276 3.465276 3.952158 3.391867 9 H 2.131334 1.089937 2.186551 3.489968 3.919859 10 C 3.682479 2.448240 1.355336 2.485932 3.781484 11 C 4.213149 3.774254 2.480186 1.350419 2.441309 12 H 3.438293 3.920393 3.491966 2.185102 1.090587 13 H 2.183265 3.395806 3.958787 3.465366 2.135125 14 H 4.924331 4.225985 2.780535 2.155690 3.456605 15 O 4.961984 4.286877 3.116676 2.808705 3.843846 16 S 4.702501 3.810590 2.888561 3.254481 4.324406 17 O 4.448820 3.683338 3.302760 3.891756 4.639737 18 H 4.867940 4.653688 3.477572 2.140889 2.697507 19 H 4.041239 2.697480 2.140170 3.481112 4.657604 6 7 8 9 10 6 C 0.000000 7 H 4.931302 0.000000 8 H 2.182650 5.561928 0.000000 9 H 3.441721 3.715259 2.491370 0.000000 10 C 4.225651 1.082012 4.579896 2.646219 0.000000 11 C 3.676420 2.713460 5.301037 4.652268 2.931521 12 H 2.131677 4.937110 4.305330 5.010102 4.656432 13 H 1.088202 6.014183 2.459837 4.306280 5.311666 14 H 4.608802 2.103508 6.008411 4.931455 2.702057 15 O 4.772114 2.835759 5.954444 4.889042 3.024219 16 S 4.925647 2.623891 5.577180 4.128957 2.507248 17 O 4.885734 3.664961 5.118232 3.827022 3.170534 18 H 4.040675 3.738887 5.928477 5.603547 4.008575 19 H 4.875300 1.802321 4.760098 2.435209 1.081408 11 12 13 14 15 11 C 0.000000 12 H 2.636836 0.000000 13 H 4.573946 2.495104 0.000000 14 H 1.082718 3.717780 5.566878 0.000000 15 O 2.364957 4.179741 5.680070 2.250599 0.000000 16 S 3.288746 4.938800 5.887644 3.107426 1.425881 17 O 4.306970 5.355718 5.745328 4.350439 2.606999 18 H 1.082088 2.432505 4.760764 1.801968 2.844121 19 H 4.012242 5.606084 5.933467 3.729824 3.822088 16 17 18 19 16 S 0.000000 17 O 1.417066 0.000000 18 H 4.026803 5.024312 0.000000 19 H 2.956955 3.312499 5.087783 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): 1.5953285 0.7841826 0.6717406 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 338.2707732478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 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) = -0.822519079372E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.89D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 -0.000081698 -0.000202993 -0.000330671 2 6 0.000074592 0.000029475 -0.000033891 3 6 0.000550233 0.000314117 0.000491236 4 6 0.000835350 0.000391911 0.000555686 5 6 0.000716620 0.000096248 0.000295922 6 6 0.000184435 -0.000188213 -0.000200043 7 1 0.000089596 0.000048343 0.000058851 8 1 -0.000037990 -0.000029902 -0.000059056 9 1 -0.000012296 0.000002617 -0.000015181 10 6 0.001490114 0.000631039 0.001862153 11 6 0.001917790 0.001003193 0.001561903 12 1 0.000082662 0.000006018 0.000032116 13 1 -0.000004324 -0.000036614 -0.000043401 14 1 0.000107853 0.000064397 0.000004560 15 8 -0.003412048 -0.000421717 -0.001150794 16 16 -0.002456071 -0.000955626 -0.003167661 17 8 -0.000480977 -0.000912133 -0.000384130 18 1 0.000282494 0.000083352 0.000299484 19 1 0.000153666 0.000076491 0.000222917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412048 RMS 0.000913207 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009187225 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.86048 # 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 2.553477 -1.172319 -0.221473 2 6 0 1.474728 -1.395627 0.556758 3 6 0 0.547156 -0.317847 0.927042 4 6 0 0.834196 1.034066 0.397226 5 6 0 2.007985 1.186515 -0.472546 6 6 0 2.826187 0.153382 -0.756932 7 1 0 -1.181406 0.166790 2.115544 8 1 0 3.248443 -1.970421 -0.481590 9 1 0 1.251978 -2.387807 0.949157 10 6 0 -0.549546 -0.591391 1.672613 11 6 0 0.029756 2.091238 0.634193 12 1 0 2.188439 2.183756 -0.875460 13 1 0 3.701273 0.268546 -1.393502 14 1 0 -0.825064 2.071705 1.298147 15 8 0 -1.857765 1.116396 -0.482140 16 16 0 -2.068498 -0.283681 -0.330084 17 8 0 -1.792805 -1.404153 -1.151031 18 1 0 0.175431 3.057823 0.170349 19 1 0 -0.782482 -1.588156 2.020943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464656 1.469391 0.000000 4 C 2.864760 2.517765 1.480123 0.000000 5 C 2.434071 2.830422 2.521106 1.468852 0.000000 6 C 1.455531 2.439600 2.872596 2.464896 1.348219 7 H 4.604803 3.453406 2.152984 2.787012 4.232052 8 H 1.089773 2.134155 3.465861 3.953207 3.391912 9 H 2.131123 1.089962 2.186778 3.491187 3.920277 10 C 3.681547 2.447369 1.354053 2.486657 3.782013 11 C 4.213328 3.775204 2.481361 1.349403 2.440653 12 H 3.438632 3.920792 3.492970 2.185290 1.090592 13 H 2.183388 3.395658 3.959449 3.465958 2.134960 14 H 4.924173 4.226239 2.780408 2.154414 3.456166 15 O 4.976466 4.300590 3.134724 2.833146 3.866398 16 S 4.707879 3.818031 2.902271 3.269720 4.335837 17 O 4.450616 3.686921 3.312683 3.904247 4.649506 18 H 4.868545 4.655180 3.479356 2.140336 2.696917 19 H 4.041036 2.697388 2.139683 3.482263 4.658648 6 7 8 9 10 6 C 0.000000 7 H 4.930731 0.000000 8 H 2.182808 5.562044 0.000000 9 H 3.441877 3.715883 2.491409 0.000000 10 C 4.225275 1.081792 4.578977 2.644993 0.000000 11 C 3.675669 2.713819 5.301131 4.653480 2.934349 12 H 2.131476 4.936609 4.305337 5.010526 4.657325 13 H 1.088237 6.013678 2.459596 4.306195 5.311311 14 H 4.608140 2.103288 6.008303 4.931851 2.703372 15 O 4.789814 2.847310 5.966724 4.898832 3.044821 16 S 4.932663 2.640257 5.580134 4.133928 2.532330 17 O 4.890431 3.675892 5.116931 3.827410 3.190492 18 H 4.040066 3.739367 5.928884 5.605389 4.012375 19 H 4.875658 1.802200 4.759953 2.434583 1.081265 11 12 13 14 15 11 C 0.000000 12 H 2.635816 0.000000 13 H 4.573160 2.495008 0.000000 14 H 1.082559 3.717300 5.566335 0.000000 15 O 2.399844 4.203061 5.696695 2.269033 0.000000 16 S 3.312513 4.950474 5.892883 3.121716 1.423989 17 O 4.327414 5.366501 5.748183 4.360801 2.608601 18 H 1.081971 2.431030 4.759964 1.801485 2.885961 19 H 4.015065 5.607392 5.933788 3.730795 3.838784 16 17 18 19 16 S 0.000000 17 O 1.416128 0.000000 18 H 4.056021 5.052646 0.000000 19 H 2.980406 3.334071 5.091898 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): 1.5870534 0.7800116 0.6689784 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 337.8596125150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 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) = -0.867429379571E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.22D-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 -0.000098892 -0.000202320 -0.000346562 2 6 0.000073067 0.000045671 -0.000025590 3 6 0.000559594 0.000325816 0.000485435 4 6 0.000841659 0.000377071 0.000550912 5 6 0.000739486 0.000097117 0.000328202 6 6 0.000194330 -0.000184303 -0.000184287 7 1 0.000088541 0.000054445 0.000061070 8 1 -0.000042278 -0.000030410 -0.000062008 9 1 -0.000012967 0.000004677 -0.000013559 10 6 0.001369863 0.000655960 0.001673641 11 6 0.001759452 0.000887724 0.001411339 12 1 0.000086799 0.000006971 0.000039127 13 1 -0.000002355 -0.000035297 -0.000040101 14 1 0.000104140 0.000060425 0.000017979 15 8 -0.003235196 -0.000405693 -0.001019326 16 16 -0.002351559 -0.000951361 -0.002943862 17 8 -0.000463272 -0.000855172 -0.000396358 18 1 0.000250470 0.000070882 0.000262842 19 1 0.000139119 0.000077796 0.000201109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235196 RMS 0.000857029 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008113686 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.12629 # 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 2.552595 -1.173926 -0.224007 2 6 0 1.475406 -1.395317 0.556489 3 6 0 0.551005 -0.315543 0.930812 4 6 0 0.840177 1.037175 0.401312 5 6 0 2.013656 1.187234 -0.470099 6 6 0 2.827669 0.152137 -0.758263 7 1 0 -1.175019 0.172657 2.119898 8 1 0 3.244764 -1.973385 -0.487258 9 1 0 1.250830 -2.387442 0.948048 10 6 0 -0.539462 -0.586481 1.684438 11 6 0 0.042649 2.097149 0.644252 12 1 0 2.196244 2.184599 -0.871744 13 1 0 3.701432 0.265453 -1.397033 14 1 0 -0.818244 2.075646 1.300034 15 8 0 -1.875318 1.114026 -0.487453 16 16 0 -2.074898 -0.286253 -0.337952 17 8 0 -1.795328 -1.408750 -1.153289 18 1 0 0.196387 3.066979 0.190144 19 1 0 -0.771518 -1.581732 2.037237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348527 0.000000 3 C 2.465115 1.469880 0.000000 4 C 2.865723 2.518852 1.481161 0.000000 5 C 2.434357 2.830754 2.521951 1.469328 0.000000 6 C 1.455863 2.439631 2.873133 2.465365 1.347991 7 H 4.604594 3.453627 2.152074 2.786027 4.231442 8 H 1.089740 2.134057 3.466367 3.954120 3.391966 9 H 2.130946 1.089984 2.186965 3.492214 3.920631 10 C 3.680771 2.446666 1.352951 2.487183 3.782394 11 C 4.213506 3.775952 2.482262 1.348561 2.440203 12 H 3.438930 3.921130 3.493813 2.185445 1.090594 13 H 2.183490 3.395527 3.960002 3.466465 2.134824 14 H 4.923919 4.226261 2.780100 2.153250 3.455764 15 O 4.991046 4.314391 3.153123 2.858273 3.889702 16 S 4.713241 3.825533 2.916502 3.285671 4.347976 17 O 4.452319 3.690694 3.323230 3.917298 4.659854 18 H 4.869139 4.656414 3.480776 2.139898 2.696633 19 H 4.040948 2.697412 2.139271 3.483173 4.659517 6 7 8 9 10 6 C 0.000000 7 H 4.930085 0.000000 8 H 2.182946 5.562126 0.000000 9 H 3.442002 3.716461 2.491450 0.000000 10 C 4.224915 1.081596 4.578224 2.644026 0.000000 11 C 3.675112 2.713654 5.301236 4.654412 2.936446 12 H 2.131309 4.935914 4.305352 5.010889 4.658008 13 H 1.088270 6.013085 2.459397 4.306125 5.310973 14 H 4.607511 2.102578 6.008087 4.931949 2.704147 15 O 4.807978 2.859173 5.978909 4.908537 3.064856 16 S 4.940041 2.657330 5.582787 4.138750 2.556904 17 O 4.895356 3.687734 5.115168 3.827863 3.210299 18 H 4.039731 3.739226 5.929313 5.606869 4.015241 19 H 4.875989 1.802090 4.759936 2.434213 1.081130 11 12 13 14 15 11 C 0.000000 12 H 2.635121 0.000000 13 H 4.572597 2.494923 0.000000 14 H 1.082428 3.716938 5.565828 0.000000 15 O 2.434314 4.227461 5.713804 2.288499 0.000000 16 S 3.336065 4.963134 5.898476 3.136996 1.422309 17 O 4.347487 5.378111 5.751239 4.372014 2.610389 18 H 1.081859 2.430150 4.759519 1.801131 2.926624 19 H 4.017144 5.608479 5.934104 3.731229 3.854808 16 17 18 19 16 S 0.000000 17 O 1.415251 0.000000 18 H 4.084334 5.079753 0.000000 19 H 3.003096 3.355229 5.095009 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): 1.5790513 0.7757788 0.6661464 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 337.4498136613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 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) = -0.909137727660E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.72D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 -0.000113117 -0.000197728 -0.000353284 2 6 0.000068624 0.000057717 -0.000019678 3 6 0.000557294 0.000329577 0.000470434 4 6 0.000833460 0.000358600 0.000535961 5 6 0.000749522 0.000096781 0.000351037 6 6 0.000201443 -0.000176371 -0.000163715 7 1 0.000085692 0.000058025 0.000061104 8 1 -0.000045556 -0.000029926 -0.000063305 9 1 -0.000013492 0.000006296 -0.000012163 10 6 0.001239933 0.000659981 0.001480523 11 6 0.001598097 0.000782098 0.001252646 12 1 0.000089360 0.000007463 0.000044703 13 1 -0.000000202 -0.000033467 -0.000035897 14 1 0.000099234 0.000056376 0.000026911 15 8 -0.003031375 -0.000394198 -0.000892300 16 16 -0.002223035 -0.000936283 -0.002680625 17 8 -0.000438541 -0.000781879 -0.000405712 18 1 0.000219582 0.000060446 0.000225900 19 1 0.000123077 0.000076494 0.000177461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031375 RMS 0.000794116 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007258833 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.39209 # 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 2.551560 -1.175603 -0.226803 2 6 0 1.476065 -1.394895 0.556252 3 6 0 0.555182 -0.312996 0.934721 4 6 0 0.846616 1.040340 0.405597 5 6 0 2.019820 1.188035 -0.467266 6 6 0 2.829350 0.150817 -0.759531 7 1 0 -1.168144 0.179017 2.124581 8 1 0 3.240573 -1.976602 -0.493506 9 1 0 1.249534 -2.386934 0.946952 10 6 0 -0.529626 -0.581169 1.695763 11 6 0 0.055303 2.102833 0.653895 12 1 0 2.204907 2.185603 -0.867257 13 1 0 3.701822 0.262265 -1.400444 14 1 0 -0.810811 2.079745 1.302537 15 8 0 -1.893123 1.111574 -0.492492 16 16 0 -2.081451 -0.289024 -0.345676 17 8 0 -1.797909 -1.413276 -1.155792 18 1 0 0.216366 3.075451 0.208628 19 1 0 -0.761048 -1.574922 2.052790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465513 1.470296 0.000000 4 C 2.866561 2.519777 1.482035 0.000000 5 C 2.434616 2.831040 2.522663 1.469732 0.000000 6 C 1.456145 2.439650 2.873579 2.465768 1.347805 7 H 4.604368 3.453795 2.151208 2.784967 4.230710 8 H 1.089710 2.133978 3.466806 3.954915 3.392027 9 H 2.130797 1.090002 2.187120 3.493082 3.920938 10 C 3.680125 2.446105 1.352002 2.487541 3.782652 11 C 4.213677 3.776533 2.482936 1.347857 2.439916 12 H 3.439194 3.921422 3.494527 2.185575 1.090593 13 H 2.183575 3.395413 3.960463 3.466899 2.134713 14 H 4.923587 4.226094 2.779647 2.152191 3.455405 15 O 5.005694 4.328242 3.171834 2.884061 3.913772 16 S 4.718574 3.833060 2.931181 3.302302 4.360839 17 O 4.453918 3.694637 3.334351 3.930863 4.670754 18 H 4.869722 4.657432 3.481893 2.139553 2.696594 19 H 4.040961 2.697538 2.138923 3.483880 4.660240 6 7 8 9 10 6 C 0.000000 7 H 4.929388 0.000000 8 H 2.183068 5.562181 0.000000 9 H 3.442105 3.717000 2.491491 0.000000 10 C 4.224570 1.081422 4.577612 2.643278 0.000000 11 C 3.674708 2.713080 5.301345 4.655113 2.937941 12 H 2.131170 4.935074 4.305374 5.011206 4.658516 13 H 1.088299 6.012429 2.459229 4.306070 5.310652 14 H 4.606915 2.101478 6.007781 4.931804 2.704470 15 O 4.826605 2.871294 5.990965 4.918115 3.084309 16 S 4.947798 2.674951 5.585133 4.143378 2.580888 17 O 4.900504 3.700385 5.112950 3.828375 3.229908 18 H 4.039616 3.738592 5.929760 5.608049 4.017331 19 H 4.876298 1.801994 4.760035 2.434067 1.081004 11 12 13 14 15 11 C 0.000000 12 H 2.634683 0.000000 13 H 4.572210 2.494849 0.000000 14 H 1.082322 3.716688 5.565357 0.000000 15 O 2.468433 4.252980 5.731414 2.308871 0.000000 16 S 3.359440 4.976815 5.904464 3.153125 1.420808 17 O 4.367194 5.390521 5.754505 4.383941 2.612259 18 H 1.081753 2.429743 4.759363 1.800877 2.966198 19 H 4.018608 5.609377 5.934415 3.731213 3.870053 16 17 18 19 16 S 0.000000 17 O 1.414435 0.000000 18 H 4.111801 5.105645 0.000000 19 H 3.024837 3.375827 5.097278 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): 1.5713409 0.7714940 0.6632446 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 337.0419991972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 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) = -0.947493072692E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000123348 -0.000189913 -0.000351220 2 6 0.000061539 0.000066038 -0.000017116 3 6 0.000544393 0.000326698 0.000447277 4 6 0.000813124 0.000338308 0.000512756 5 6 0.000748762 0.000094934 0.000364888 6 6 0.000206546 -0.000165580 -0.000139704 7 1 0.000081573 0.000059444 0.000059559 8 1 -0.000047734 -0.000028592 -0.000062976 9 1 -0.000014018 0.000007503 -0.000011190 10 6 0.001109604 0.000647255 0.001293911 11 6 0.001443344 0.000689805 0.001095754 12 1 0.000090458 0.000007428 0.000048778 13 1 0.000002044 -0.000031320 -0.000031146 14 1 0.000093567 0.000052639 0.000031893 15 8 -0.002816547 -0.000386035 -0.000774552 16 16 -0.002082449 -0.000913608 -0.002399541 17 8 -0.000409393 -0.000700224 -0.000412401 18 1 0.000191565 0.000051974 0.000191153 19 1 0.000106969 0.000073245 0.000153877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816547 RMS 0.000729130 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006585678 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.65789 # 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 2.550376 -1.177342 -0.229827 2 6 0 1.476685 -1.394369 0.556020 3 6 0 0.559643 -0.310225 0.938735 4 6 0 0.853481 1.043573 0.410052 5 6 0 2.026483 1.188916 -0.464056 6 6 0 2.831252 0.149438 -0.760700 7 1 0 -1.160856 0.185812 2.129534 8 1 0 3.235896 -1.980044 -0.500270 9 1 0 1.248059 -2.386299 0.945822 10 6 0 -0.520056 -0.575516 1.706564 11 6 0 0.067765 2.108351 0.663081 12 1 0 2.214435 2.186757 -0.862018 13 1 0 3.702490 0.258994 -1.403660 14 1 0 -0.802851 2.084038 1.305480 15 8 0 -1.911177 1.108996 -0.497268 16 16 0 -2.088153 -0.292004 -0.353191 17 8 0 -1.800533 -1.417677 -1.158565 18 1 0 0.235482 3.083339 0.225766 19 1 0 -0.751136 -1.567809 2.067491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465856 1.470648 0.000000 4 C 2.867291 2.520565 1.482773 0.000000 5 C 2.434852 2.831289 2.523266 1.470077 0.000000 6 C 1.456387 2.439660 2.873949 2.466114 1.347652 7 H 4.604129 3.453916 2.150388 2.783868 4.229900 8 H 1.089683 2.133914 3.467184 3.955610 3.392093 9 H 2.130671 1.090019 2.187248 3.493818 3.921207 10 C 3.679586 2.445659 1.351181 2.487769 3.782813 11 C 4.213837 3.776978 2.483432 1.347266 2.439750 12 H 3.439430 3.921679 3.495134 2.185687 1.090589 13 H 2.183646 3.395315 3.960848 3.467271 2.134621 14 H 4.923199 4.225788 2.779097 2.151230 3.455088 15 O 5.020390 4.342103 3.190805 2.910471 3.938611 16 S 4.723874 3.840565 2.946222 3.319565 4.374431 17 O 4.455415 3.698717 3.345975 3.944883 4.682171 18 H 4.870287 4.658275 3.482769 2.139283 2.696735 19 H 4.041053 2.697742 2.138632 3.484425 4.660841 6 7 8 9 10 6 C 0.000000 7 H 4.928661 0.000000 8 H 2.183175 5.562214 0.000000 9 H 3.442191 3.717499 2.491531 0.000000 10 C 4.224241 1.081271 4.577116 2.642706 0.000000 11 C 3.674419 2.712222 5.301454 4.655633 2.938967 12 H 2.131055 4.934141 4.305400 5.011488 4.658884 13 H 1.088327 6.011734 2.459088 4.306028 5.310348 14 H 4.606352 2.100117 6.007409 4.931480 2.704453 15 O 4.845697 2.883632 6.002877 4.927511 3.103171 16 S 4.955954 2.692974 5.587182 4.147749 2.604207 17 O 4.905872 3.713752 5.110306 3.828915 3.249280 18 H 4.039668 3.737613 5.930216 5.608987 4.018808 19 H 4.876587 1.801918 4.760227 2.434100 1.080885 11 12 13 14 15 11 C 0.000000 12 H 2.634438 0.000000 13 H 4.571954 2.494785 0.000000 14 H 1.082238 3.716532 5.564918 0.000000 15 O 2.502265 4.279635 5.749548 2.330020 0.000000 16 S 3.382675 4.991534 5.910890 3.169978 1.419464 17 O 4.386548 5.403688 5.758000 4.396464 2.614122 18 H 1.081654 2.429689 4.759422 1.800700 3.004822 19 H 4.019592 5.610115 5.934718 3.730861 3.884452 16 17 18 19 16 S 0.000000 17 O 1.413680 0.000000 18 H 4.138527 5.130388 0.000000 19 H 3.045488 3.395763 5.098877 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): 1.5639392 0.7671674 0.6602731 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 336.6367129617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 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) = -0.982529396634E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 -0.000129019 -0.000179514 -0.000341285 2 6 0.000052021 0.000071177 -0.000018303 3 6 0.000522479 0.000318551 0.000417199 4 6 0.000783181 0.000317277 0.000483031 5 6 0.000739037 0.000091535 0.000370494 6 6 0.000210433 -0.000153012 -0.000113398 7 1 0.000076640 0.000059160 0.000056949 8 1 -0.000048785 -0.000026585 -0.000061155 9 1 -0.000014640 0.000008355 -0.000010761 10 6 0.000984845 0.000622410 0.001120360 11 6 0.001300312 0.000611300 0.000947391 12 1 0.000090239 0.000006872 0.000051384 13 1 0.000004345 -0.000029006 -0.000026099 14 1 0.000087544 0.000049356 0.000033749 15 8 -0.002601614 -0.000379737 -0.000667863 16 16 -0.001937880 -0.000885481 -0.002117140 17 8 -0.000378006 -0.000616550 -0.000416176 18 1 0.000167136 0.000045149 0.000160009 19 1 0.000091732 0.000068744 0.000131613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601614 RMS 0.000665205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006083628 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.92370 # 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 2.549059 -1.179129 -0.233037 2 6 0 1.477237 -1.393751 0.555753 3 6 0 0.564335 -0.307247 0.942803 4 6 0 0.860735 1.046878 0.414634 5 6 0 2.033642 1.189871 -0.460487 6 6 0 2.833399 0.148013 -0.761727 7 1 0 -1.153221 0.192980 2.134701 8 1 0 3.230784 -1.983677 -0.507461 9 1 0 1.246359 -2.385553 0.944595 10 6 0 -0.510765 -0.569576 1.716825 11 6 0 0.080084 2.113762 0.671778 12 1 0 2.224818 2.188041 -0.856064 13 1 0 3.703490 0.255657 -1.406602 14 1 0 -0.794436 2.088563 1.308702 15 8 0 -1.929473 1.106259 -0.501785 16 16 0 -2.094995 -0.295198 -0.360438 17 8 0 -1.803187 -1.421910 -1.161626 18 1 0 0.253876 3.090746 0.241575 19 1 0 -0.741819 -1.560470 2.081269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466153 1.470949 0.000000 4 C 2.867930 2.521241 1.483398 0.000000 5 C 2.435067 2.831507 2.523777 1.470372 0.000000 6 C 1.456595 2.439665 2.874254 2.466412 1.347526 7 H 4.603884 3.453998 2.149615 2.782767 4.229053 8 H 1.089658 2.133861 3.467511 3.956217 3.392162 9 H 2.130564 1.090034 2.187353 3.494445 3.921444 10 C 3.679136 2.445302 1.350468 2.487898 3.782902 11 C 4.213984 3.777320 2.483795 1.346767 2.439669 12 H 3.439641 3.921905 3.495653 2.185784 1.090584 13 H 2.183707 3.395230 3.961170 3.467591 2.134545 14 H 4.922777 4.225392 2.778497 2.150362 3.454808 15 O 5.035124 4.355929 3.209971 2.937450 3.964212 16 S 4.729144 3.847996 2.961523 3.337401 4.388745 17 O 4.456822 3.702887 3.358014 3.959292 4.694066 18 H 4.870828 4.658974 3.483456 2.139071 2.696996 19 H 4.041201 2.698000 2.138389 3.484840 4.661339 6 7 8 9 10 6 C 0.000000 7 H 4.927926 0.000000 8 H 2.183270 5.562226 0.000000 9 H 3.442264 3.717952 2.491568 0.000000 10 C 4.223930 1.081140 4.576714 2.642271 0.000000 11 C 3.674214 2.711198 5.301558 4.656014 2.939648 12 H 2.130959 4.933163 4.305430 5.011738 4.659144 13 H 1.088352 6.011023 2.458968 4.305997 5.310061 14 H 4.605822 2.098628 6.006994 4.931038 2.704208 15 O 4.865260 2.896154 6.014648 4.936667 3.121440 16 S 4.964528 2.711268 5.588962 4.151788 2.626802 17 O 4.911467 3.727747 5.107286 3.829426 3.268380 18 H 4.039831 3.736429 5.930667 5.609734 4.019826 19 H 4.876855 1.801859 4.760483 2.434264 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571793 2.494729 0.000000 14 H 1.082170 3.716450 5.564509 0.000000 15 O 2.535869 4.307424 5.768231 2.351828 0.000000 16 S 3.405808 5.007285 5.917798 3.187444 1.418259 17 O 4.405571 5.417558 5.761748 4.409480 2.615909 18 H 1.081562 2.429876 4.759628 1.800580 3.042661 19 H 4.020221 5.610721 5.935009 3.730291 3.897966 16 17 18 19 16 S 0.000000 17 O 1.412988 0.000000 18 H 4.164641 5.154081 0.000000 19 H 3.064952 3.414977 5.099970 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): 1.5568624 0.7628089 0.6572326 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 336.2344676137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 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) = -0.101439459542E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000130030 -0.000167173 -0.000324803 2 6 0.000040372 0.000073688 -0.000023103 3 6 0.000493506 0.000306449 0.000381756 4 6 0.000746123 0.000296217 0.000448479 5 6 0.000722024 0.000086746 0.000368778 6 6 0.000213778 -0.000139580 -0.000085779 7 1 0.000071324 0.000057637 0.000053662 8 1 -0.000048755 -0.000024106 -0.000058091 9 1 -0.000015417 0.000008919 -0.000010909 10 6 0.000869120 0.000589864 0.000963166 11 6 0.001171123 0.000545235 0.000811704 12 1 0.000088864 0.000005860 0.000052630 13 1 0.000006681 -0.000026647 -0.000020949 14 1 0.000081490 0.000046509 0.000033365 15 8 -0.002393715 -0.000374064 -0.000572229 16 16 -0.001794544 -0.000853329 -0.001845558 17 8 -0.000346168 -0.000535435 -0.000416561 18 1 0.000146328 0.000039602 0.000133055 19 1 0.000077897 0.000063610 0.000111388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393715 RMS 0.000604338 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005751160 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 3.18950 # 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 2.547635 -1.180950 -0.236383 2 6 0 1.477690 -1.393051 0.555406 3 6 0 0.569199 -0.304083 0.946864 4 6 0 0.868337 1.050257 0.419294 5 6 0 2.041285 1.190890 -0.456585 6 6 0 2.835821 0.146557 -0.762564 7 1 0 -1.145298 0.200469 2.140038 8 1 0 3.225301 -1.987463 -0.514970 9 1 0 1.244379 -2.384713 0.943187 10 6 0 -0.501763 -0.563400 1.726535 11 6 0 0.092306 2.119119 0.679968 12 1 0 2.236029 2.189432 -0.849456 13 1 0 3.704883 0.252271 -1.409183 14 1 0 -0.785628 2.093357 1.312063 15 8 0 -1.948006 1.103340 -0.506041 16 16 0 -2.101970 -0.298610 -0.367367 17 8 0 -1.805860 -1.425940 -1.164986 18 1 0 0.271697 3.097770 0.256113 19 1 0 -0.733110 -1.552965 2.094089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466410 1.471205 0.000000 4 C 2.868491 2.521823 1.483930 0.000000 5 C 2.435263 2.831698 2.524212 1.470629 0.000000 6 C 1.456775 2.439664 2.874507 2.466669 1.347420 7 H 4.603634 3.454045 2.148892 2.781694 4.228202 8 H 1.089635 2.133817 3.467794 3.956750 3.392230 9 H 2.130471 1.090047 2.187442 3.494981 3.921652 10 C 3.678755 2.445014 1.349849 2.487959 3.782940 11 C 4.214118 3.777584 2.484063 1.346343 2.439647 12 H 3.439830 3.922104 3.496098 2.185870 1.090578 13 H 2.183760 3.395156 3.961439 3.467868 2.134481 14 H 4.922338 4.224947 2.777886 2.149580 3.454562 15 O 5.049900 4.369671 3.229256 2.964937 3.990558 16 S 4.734396 3.855292 2.976975 3.355741 4.403763 17 O 4.458166 3.707092 3.370368 3.974018 4.706395 18 H 4.871334 4.659556 3.483999 2.138906 2.697327 19 H 4.041384 2.698287 2.138186 3.485159 4.661753 6 7 8 9 10 6 C 0.000000 7 H 4.927201 0.000000 8 H 2.183355 5.562216 0.000000 9 H 3.442326 3.718356 2.491602 0.000000 10 C 4.223638 1.081026 4.576385 2.641936 0.000000 11 C 3.674067 2.710108 5.301655 4.656293 2.940090 12 H 2.130877 4.932182 4.305460 5.011960 4.659326 13 H 1.088375 6.010317 2.458866 4.305974 5.309794 14 H 4.605323 2.097125 6.006554 4.930529 2.703835 15 O 4.885308 2.908823 6.026296 4.945513 3.139114 16 S 4.973543 2.729721 5.590512 4.155409 2.648623 17 O 4.917305 3.742290 5.103960 3.829829 3.287178 18 H 4.040061 3.735157 5.931099 5.610330 4.020515 19 H 4.877101 1.801816 4.760777 2.434511 1.080674 11 12 13 14 15 11 C 0.000000 12 H 2.634317 0.000000 13 H 4.571694 2.494678 0.000000 14 H 1.082116 3.716423 5.564123 0.000000 15 O 2.569299 4.336320 5.787499 2.374186 0.000000 16 S 3.428873 5.024042 5.925234 3.205425 1.417180 17 O 4.424289 5.432066 5.765789 4.422906 2.617570 18 H 1.081476 2.430218 4.759920 1.800502 3.079888 19 H 4.020603 5.611219 5.935282 3.729610 3.910576 16 17 18 19 16 S 0.000000 17 O 1.412357 0.000000 18 H 4.190276 5.176844 0.000000 19 H 3.083172 3.433438 5.100699 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): 1.5501268 0.7584281 0.6541243 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 335.8357779576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 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) = -0.104330064826E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 -0.000126746 -0.000153542 -0.000303398 2 6 0.000027119 0.000074082 -0.000030916 3 6 0.000459534 0.000291604 0.000342725 4 6 0.000704305 0.000275563 0.000410743 5 6 0.000699251 0.000080901 0.000360906 6 6 0.000217007 -0.000126042 -0.000057775 7 1 0.000065949 0.000055290 0.000049984 8 1 -0.000047741 -0.000021351 -0.000054083 9 1 -0.000016352 0.000009265 -0.000011586 10 6 0.000764136 0.000553315 0.000823393 11 6 0.001055977 0.000489529 0.000690733 12 1 0.000086521 0.000004497 0.000052699 13 1 0.000009045 -0.000024335 -0.000015829 14 1 0.000075609 0.000043985 0.000031530 15 8 -0.002197182 -0.000368082 -0.000486793 16 16 -0.001655692 -0.000818077 -0.001592988 17 8 -0.000315235 -0.000459944 -0.000413153 18 1 0.000128820 0.000035005 0.000110308 19 1 0.000065674 0.000058336 0.000093497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197182 RMS 0.000547680 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005580121 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 3.45531 # 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 2.546136 -1.182788 -0.239809 2 6 0 1.478007 -1.392280 0.554929 3 6 0 0.574177 -0.300754 0.950850 4 6 0 0.876240 1.053706 0.423977 5 6 0 2.049393 1.191960 -0.452382 6 6 0 2.838550 0.145084 -0.763163 7 1 0 -1.137135 0.208237 2.145500 8 1 0 3.219526 -1.991361 -0.522676 9 1 0 1.242056 -2.383801 0.941508 10 6 0 -0.493054 -0.557024 1.735691 11 6 0 0.104469 2.124461 0.687647 12 1 0 2.248025 2.190900 -0.842266 13 1 0 3.706736 0.248854 -1.411309 14 1 0 -0.776476 2.098444 1.315452 15 8 0 -1.966769 1.100222 -0.510024 16 16 0 -2.109065 -0.302238 -0.373941 17 8 0 -1.808543 -1.429747 -1.168643 18 1 0 0.289084 3.104493 0.269466 19 1 0 -0.725009 -1.545338 2.105946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471424 0.000000 4 C 2.868984 2.522324 1.484385 0.000000 5 C 2.435440 2.831864 2.524583 1.470853 0.000000 6 C 1.456932 2.439658 2.874717 2.466892 1.347332 7 H 4.603382 3.454061 2.148220 2.780672 4.227371 8 H 1.089614 2.133780 3.468039 3.957218 3.392298 9 H 2.130391 1.090059 2.187517 3.495441 3.921835 10 C 3.678431 2.444777 1.349308 2.487974 3.782942 11 C 4.214238 3.777788 2.484264 1.345982 2.439662 12 H 3.439999 3.922277 3.496480 2.185950 1.090571 13 H 2.183805 3.395091 3.961665 3.468108 2.134426 14 H 4.921897 4.224482 2.777292 2.148878 3.454344 15 O 5.064727 4.383284 3.248584 2.992861 4.017623 16 S 4.739647 3.862392 2.992467 3.374507 4.419452 17 O 4.459478 3.711269 3.382932 3.988989 4.719115 18 H 4.871799 4.660043 3.484433 2.138774 2.697691 19 H 4.041583 2.698585 2.138017 3.485405 4.662097 6 7 8 9 10 6 C 0.000000 7 H 4.926498 0.000000 8 H 2.183431 5.562183 0.000000 9 H 3.442376 3.718710 2.491632 0.000000 10 C 4.223365 1.080929 4.576111 2.641675 0.000000 11 C 3.673959 2.709027 5.301740 4.656497 2.940373 12 H 2.130807 4.931227 4.305491 5.012156 4.659449 13 H 1.088397 6.009628 2.458781 4.305957 5.309547 14 H 4.604853 2.095695 6.006101 4.929992 2.703413 15 O 4.905859 2.921598 6.037855 4.953980 3.156191 16 S 4.983019 2.748238 5.591881 4.158523 2.669636 17 O 4.923411 3.757303 5.100408 3.830027 3.305649 18 H 4.040322 3.733886 5.931501 5.610808 4.020979 19 H 4.877321 1.801787 4.761087 2.434806 1.080581 11 12 13 14 15 11 C 0.000000 12 H 2.634365 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.082073 3.716437 5.563758 0.000000 15 O 2.602596 4.366285 5.807392 2.397000 0.000000 16 S 3.451893 5.041755 5.933243 3.223836 1.416214 17 O 4.442726 5.447141 5.770172 4.436668 2.619076 18 H 1.081398 2.430649 4.760255 1.800456 3.116661 19 H 4.020824 5.611627 5.935535 3.728897 3.922277 16 17 18 19 16 S 0.000000 17 O 1.411787 0.000000 18 H 4.215556 5.198801 0.000000 19 H 3.100120 3.451136 5.101174 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): 1.5437489 0.7540343 0.6509499 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 335.4411748280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 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) = -0.106948951931E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 -0.000119811 -0.000139229 -0.000278769 2 6 0.000012891 0.000072866 -0.000040847 3 6 0.000422641 0.000274999 0.000301957 4 6 0.000659784 0.000255603 0.000371457 5 6 0.000672150 0.000074401 0.000348200 6 6 0.000220280 -0.000113009 -0.000030245 7 1 0.000060739 0.000052450 0.000046114 8 1 -0.000045902 -0.000018506 -0.000049482 9 1 -0.000017390 0.000009482 -0.000012683 10 6 0.000670337 0.000515503 0.000700668 11 6 0.000953947 0.000442066 0.000584887 12 1 0.000083403 0.000002919 0.000051796 13 1 0.000011384 -0.000022140 -0.000010880 14 1 0.000070031 0.000041665 0.000028872 15 8 -0.002014249 -0.000361269 -0.000410437 16 16 -0.001523289 -0.000780432 -0.001364274 17 8 -0.000286154 -0.000391721 -0.000405766 18 1 0.000114120 0.000031098 0.000091448 19 1 0.000055088 0.000053252 0.000077985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014249 RMS 0.000495772 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005559949 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 3.72111 # 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 2.544597 -1.184627 -0.243260 2 6 0 1.478157 -1.391449 0.554272 3 6 0 0.579211 -0.297281 0.954695 4 6 0 0.884400 1.057219 0.428626 5 6 0 2.057945 1.193069 -0.447916 6 6 0 2.841619 0.143605 -0.763478 7 1 0 -1.128772 0.216253 2.151044 8 1 0 3.213544 -1.995331 -0.530460 9 1 0 1.239329 -2.382833 0.939466 10 6 0 -0.484643 -0.550479 1.744291 11 6 0 0.116604 2.129816 0.694818 12 1 0 2.260755 2.192415 -0.834575 13 1 0 3.709114 0.245421 -1.412893 14 1 0 -0.767024 2.103833 1.318784 15 8 0 -1.985752 1.096899 -0.513716 16 16 0 -2.116265 -0.306077 -0.380137 17 8 0 -1.811230 -1.433318 -1.172588 18 1 0 0.306158 3.110987 0.281733 19 1 0 -0.717505 -1.537618 2.116852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347638 0.000000 3 C 2.466824 1.471613 0.000000 4 C 2.869418 2.522758 1.484776 0.000000 5 C 2.435601 2.832008 2.524899 1.471051 0.000000 6 C 1.457069 2.439649 2.874890 2.467085 1.347257 7 H 4.603129 3.454051 2.147598 2.779714 4.226574 8 H 1.089594 2.133749 3.468251 3.957628 3.392363 9 H 2.130320 1.090071 2.187581 3.495839 3.921994 10 C 3.678151 2.444577 1.348835 2.487960 3.782920 11 C 4.214341 3.777948 2.484420 1.345672 2.439701 12 H 3.440149 3.922427 3.496807 2.186024 1.090563 13 H 2.183845 3.395033 3.961855 3.468317 2.134380 14 H 4.921461 4.224016 2.776735 2.148251 3.454152 15 O 5.079623 4.396720 3.267875 3.021152 4.045376 16 S 4.744915 3.869241 3.007897 3.393621 4.435770 17 O 4.460799 3.715356 3.395603 4.004133 4.732185 18 H 4.872220 4.660450 3.484786 2.138669 2.698065 19 H 4.041787 2.698880 2.137877 3.485597 4.662383 6 7 8 9 10 6 C 0.000000 7 H 4.925822 0.000000 8 H 2.183501 5.562129 0.000000 9 H 3.442418 3.719015 2.491659 0.000000 10 C 4.223112 1.080846 4.575879 2.641466 0.000000 11 C 3.673876 2.708003 5.301809 4.656647 2.940557 12 H 2.130746 4.930317 4.305521 5.012327 4.659530 13 H 1.088418 6.008964 2.458709 4.305943 5.309319 14 H 4.604412 2.094392 6.005645 4.929452 2.702992 15 O 4.926933 2.934434 6.049368 4.961998 3.172662 16 S 4.992973 2.766740 5.593124 4.161043 2.689818 17 O 4.929814 3.772713 5.096719 3.829916 3.323766 18 H 4.040592 3.732672 5.931867 5.611192 4.021291 19 H 4.877518 1.801770 4.761397 2.435123 1.080495 11 12 13 14 15 11 C 0.000000 12 H 2.634453 0.000000 13 H 4.571599 2.494590 0.000000 14 H 1.082038 3.716483 5.563413 0.000000 15 O 2.635787 4.397264 5.827953 2.420180 0.000000 16 S 3.474882 5.060363 5.941866 3.242599 1.415351 17 O 4.460905 5.462715 5.774956 4.450701 2.620414 18 H 1.081327 2.431125 4.760602 1.800432 3.153117 19 H 4.020944 5.611960 5.935763 3.728208 3.933068 16 17 18 19 16 S 0.000000 17 O 1.411275 0.000000 18 H 4.240582 5.220066 0.000000 19 H 3.115796 3.468073 5.101478 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): 1.5377447 0.7496362 0.6477121 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 335.0512029323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 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) = -0.109321056874E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-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 -0.000110096 -0.000124777 -0.000252559 2 6 -0.000001528 0.000070509 -0.000051840 3 6 0.000384654 0.000257490 0.000261160 4 6 0.000614286 0.000236495 0.000332085 5 6 0.000642010 0.000067658 0.000332091 6 6 0.000223474 -0.000100931 -0.000004031 7 1 0.000055827 0.000049346 0.000042183 8 1 -0.000043421 -0.000015714 -0.000044606 9 1 -0.000018452 0.000009648 -0.000014064 10 6 0.000587390 0.000478211 0.000593835 11 6 0.000863576 0.000400984 0.000493427 12 1 0.000079712 0.000001252 0.000050173 13 1 0.000013633 -0.000020115 -0.000006208 14 1 0.000064794 0.000039450 0.000025816 15 8 -0.001845656 -0.000353394 -0.000342104 16 16 -0.001398486 -0.000740891 -0.001161468 17 8 -0.000259470 -0.000331461 -0.000394572 18 1 0.000101724 0.000027699 0.000075978 19 1 0.000046029 0.000048542 0.000064705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845656 RMS 0.000448726 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005670720 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 3.98691 # 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 2.543056 -1.186451 -0.246686 2 6 0 1.478111 -1.390567 0.553391 3 6 0 0.584248 -0.293684 0.958336 4 6 0 0.892772 1.060787 0.433191 5 6 0 2.066912 1.194205 -0.443224 6 6 0 2.845060 0.142132 -0.763465 7 1 0 -1.120246 0.224492 2.156629 8 1 0 3.207437 -1.999339 -0.538213 9 1 0 1.236143 -2.381826 0.936975 10 6 0 -0.476529 -0.543787 1.752336 11 6 0 0.128730 2.135203 0.701491 12 1 0 2.274159 2.193949 -0.826461 13 1 0 3.712079 0.241989 -1.413852 14 1 0 -0.757311 2.109520 1.321989 15 8 0 -2.004947 1.093370 -0.517093 16 16 0 -2.123555 -0.310116 -0.385944 17 8 0 -1.813920 -1.436650 -1.176800 18 1 0 0.323016 3.117306 0.293016 19 1 0 -0.710581 -1.529826 2.126834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869800 2.523135 1.485112 0.000000 5 C 2.435747 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439636 2.875031 2.467254 1.347192 7 H 4.602876 3.454020 2.147024 2.778826 4.225820 8 H 1.089577 2.133722 3.468435 3.957988 3.392425 9 H 2.130257 1.090082 2.187638 3.496182 3.922133 10 C 3.677907 2.444407 1.348420 2.487929 3.782882 11 C 4.214427 3.778071 2.484544 1.345405 2.439754 12 H 3.440283 3.922556 3.497087 2.186094 1.090555 13 H 2.183880 3.394981 3.962013 3.468499 2.134340 14 H 4.921035 4.223561 2.776223 2.147691 3.453985 15 O 5.094609 4.409940 3.287056 3.049734 4.073777 16 S 4.750223 3.875787 3.023170 3.413003 4.452671 17 O 4.462169 3.719295 3.408282 4.019384 4.745566 18 H 4.872595 4.660790 3.485075 2.138584 2.698433 19 H 4.041987 2.699165 2.137760 3.485749 4.662618 6 7 8 9 10 6 C 0.000000 7 H 4.925179 0.000000 8 H 2.183564 5.562054 0.000000 9 H 3.442451 3.719277 2.491681 0.000000 10 C 4.222877 1.080777 4.575680 2.641296 0.000000 11 C 3.673810 2.707062 5.301862 4.656755 2.940681 12 H 2.130693 4.929460 4.305550 5.012474 4.659579 13 H 1.088437 6.008328 2.458650 4.305932 5.309108 14 H 4.604000 2.093245 6.005189 4.928923 2.702605 15 O 4.948548 2.947276 6.060878 4.969503 3.188519 16 S 5.003418 2.785160 5.594295 4.162892 2.709159 17 O 4.936547 3.788446 5.092979 3.829398 3.341505 18 H 4.040857 3.731546 5.932191 5.611501 4.021504 19 H 4.877689 1.801761 4.761700 2.435448 1.080417 11 12 13 14 15 11 C 0.000000 12 H 2.634569 0.000000 13 H 4.571578 2.494552 0.000000 14 H 1.082010 3.716554 5.563087 0.000000 15 O 2.668884 4.429191 5.849223 2.443641 0.000000 16 S 3.497841 5.079792 5.951137 3.261640 1.414581 17 O 4.478839 5.478721 5.780198 4.464940 2.621584 18 H 1.081261 2.431620 4.760945 1.800424 3.189358 19 H 4.021005 5.612230 5.935967 3.727572 3.942954 16 17 18 19 16 S 0.000000 17 O 1.410817 0.000000 18 H 4.265433 5.240741 0.000000 19 H 3.130214 3.484255 5.101671 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): 1.5321288 0.7452418 0.6444139 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 334.6664093349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 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) = -0.111470618277E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 -0.000098558 -0.000110638 -0.000226179 2 6 -0.000015357 0.000067435 -0.000062888 3 6 0.000347075 0.000239719 0.000221798 4 6 0.000569169 0.000218366 0.000293880 5 6 0.000610017 0.000061015 0.000313966 6 6 0.000226281 -0.000090094 0.000020147 7 1 0.000051275 0.000046121 0.000038282 8 1 -0.000040500 -0.000013076 -0.000039733 9 1 -0.000019425 0.000009838 -0.000015566 10 6 0.000514508 0.000442427 0.000501338 11 6 0.000783222 0.000364817 0.000414921 12 1 0.000075643 -0.000000396 0.000048073 13 1 0.000015700 -0.000018291 -0.000001907 14 1 0.000059889 0.000037268 0.000022604 15 8 -0.001691101 -0.000344441 -0.000280932 16 16 -0.001281917 -0.000699989 -0.000984598 17 8 -0.000235430 -0.000279040 -0.000379975 18 1 0.000091168 0.000024677 0.000063342 19 1 0.000038341 0.000044282 0.000053428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691101 RMS 0.000406375 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005890407 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 4.25272 # 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 2.541548 -1.188249 -0.250044 2 6 0 1.477849 -1.389643 0.552248 3 6 0 0.589244 -0.289981 0.961722 4 6 0 0.901317 1.064402 0.437625 5 6 0 2.076270 1.195356 -0.438336 6 6 0 2.848898 0.140672 -0.763089 7 1 0 -1.111588 0.232934 2.162212 8 1 0 3.201283 -2.003352 -0.545844 9 1 0 1.232457 -2.380792 0.933966 10 6 0 -0.468712 -0.536968 1.759828 11 6 0 0.140856 2.140629 0.707675 12 1 0 2.288181 2.195479 -0.817993 13 1 0 3.715680 0.238569 -1.414120 14 1 0 -0.747381 2.115489 1.325008 15 8 0 -2.024339 1.089637 -0.520128 16 16 0 -2.130921 -0.314341 -0.391360 17 8 0 -1.816613 -1.439746 -1.181253 18 1 0 0.339727 3.123489 0.303407 19 1 0 -0.704220 -1.521973 2.135921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471918 0.000000 4 C 2.870136 2.523463 1.485402 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439621 2.875147 2.467400 1.347137 7 H 4.602623 3.453972 2.146497 2.778008 4.225109 8 H 1.089560 2.133699 3.468593 3.958303 3.392484 9 H 2.130201 1.090092 2.187689 3.496479 3.922253 10 C 3.677692 2.444259 1.348054 2.487888 3.782830 11 C 4.214496 3.778165 2.484644 1.345174 2.439817 12 H 3.440403 3.922665 3.497325 2.186161 1.090546 13 H 2.183911 3.394933 3.962144 3.468659 2.134306 14 H 4.920622 4.223121 2.775757 2.147193 3.453842 15 O 5.109699 4.422910 3.306061 3.078537 4.102786 16 S 4.755591 3.881995 3.038210 3.432582 4.470106 17 O 4.463627 3.723038 3.420884 4.034683 4.759225 18 H 4.872925 4.661073 3.485314 2.138513 2.698788 19 H 4.042179 2.699436 2.137662 3.485871 4.662811 6 7 8 9 10 6 C 0.000000 7 H 4.924566 0.000000 8 H 2.183623 5.561960 0.000000 9 H 3.442478 3.719503 2.491701 0.000000 10 C 4.222658 1.080718 4.575507 2.641157 0.000000 11 C 3.673754 2.706214 5.301896 4.656828 2.940770 12 H 2.130646 4.928654 4.305578 5.012601 4.659601 13 H 1.088456 6.007720 2.458600 4.305921 5.308911 14 H 4.603615 2.092264 6.004738 4.928409 2.702268 15 O 4.970714 2.960067 6.072426 4.976443 3.203750 16 S 5.014361 2.803440 5.595446 4.164015 2.727656 17 O 4.943639 3.804428 5.089270 3.828387 3.358839 18 H 4.041108 3.730520 5.932472 5.611745 4.021652 19 H 4.877837 1.801760 4.761989 2.435772 1.080345 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571566 2.494518 0.000000 14 H 1.081987 3.716650 5.562784 0.000000 15 O 2.701879 4.461999 5.871231 2.467290 0.000000 16 S 3.520756 5.099968 5.961081 3.280880 1.413894 17 O 4.496534 5.495102 5.785951 4.479319 2.622597 18 H 1.081201 2.432121 4.761273 1.800427 3.225456 19 H 4.021032 5.612443 5.936145 3.727006 3.951939 16 17 18 19 16 S 0.000000 17 O 1.410410 0.000000 18 H 4.290161 5.260906 0.000000 19 H 3.143406 3.499690 5.101789 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): 1.5269136 0.7408583 0.6410594 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 334.2873271994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000516 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 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) = -0.113420312899E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-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 -0.000086124 -0.000097153 -0.000200716 2 6 -0.000027893 0.000063999 -0.000073161 3 6 0.000311065 0.000222170 0.000184983 4 6 0.000525438 0.000201257 0.000257796 5 6 0.000577202 0.000054713 0.000295063 6 6 0.000228302 -0.000080606 0.000041709 7 1 0.000047098 0.000042857 0.000034472 8 1 -0.000037327 -0.000010653 -0.000035063 9 1 -0.000020208 0.000010110 -0.000017049 10 6 0.000450686 0.000408590 0.000421525 11 6 0.000711272 0.000332473 0.000347602 12 1 0.000071367 -0.000001956 0.000045719 13 1 0.000017501 -0.000016681 0.000001962 14 1 0.000055280 0.000035089 0.000019371 15 8 -0.001549652 -0.000334524 -0.000226251 16 16 -0.001173865 -0.000658225 -0.000832255 17 8 -0.000214044 -0.000233879 -0.000362605 18 1 0.000082057 0.000021947 0.000053007 19 1 0.000031843 0.000040470 0.000043893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549652 RMS 0.000368390 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210987 at pt 95 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 4.51852 # 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 2.540102 -1.190010 -0.253303 2 6 0 1.477357 -1.388682 0.550819 3 6 0 0.594166 -0.286191 0.964811 4 6 0 0.909999 1.068052 0.441892 5 6 0 2.085993 1.196514 -0.433277 6 6 0 2.853150 0.139230 -0.762326 7 1 0 -1.102831 0.241556 2.167749 8 1 0 3.195147 -2.007344 -0.553283 9 1 0 1.228248 -2.379738 0.930391 10 6 0 -0.461191 -0.530039 1.766770 11 6 0 0.152979 2.146093 0.713375 12 1 0 2.302769 2.196986 -0.809222 13 1 0 3.719955 0.235170 -1.413647 14 1 0 -0.737283 2.121713 1.327781 15 8 0 -2.043908 1.085710 -0.522793 16 16 0 -2.138348 -0.318736 -0.396392 17 8 0 -1.819310 -1.442613 -1.185918 18 1 0 0.356337 3.129562 0.312985 19 1 0 -0.698401 -1.514073 2.144146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472041 0.000000 4 C 2.870431 2.523747 1.485654 0.000000 5 C 2.436001 2.832334 2.525591 1.471525 0.000000 6 C 1.457389 2.439605 2.875239 2.467526 1.347090 7 H 4.602373 3.453912 2.146013 2.777258 4.224439 8 H 1.089544 2.133679 3.468729 3.958577 3.392540 9 H 2.130152 1.090102 2.187735 3.496737 3.922358 10 C 3.677501 2.444130 1.347730 2.487842 3.782768 11 C 4.214547 3.778232 2.484727 1.344974 2.439889 12 H 3.440511 3.922758 3.497525 2.186226 1.090537 13 H 2.183939 3.394888 3.962252 3.468799 2.134277 14 H 4.920222 4.222697 2.775338 2.146751 3.453724 15 O 5.124907 4.435602 3.324832 3.107490 4.132357 16 S 4.761039 3.887842 3.052960 3.452292 4.488028 17 O 4.465205 3.726551 3.433339 4.049980 4.773139 18 H 4.873213 4.661306 3.485513 2.138453 2.699128 19 H 4.042361 2.699692 2.137581 3.485970 4.662964 6 7 8 9 10 6 C 0.000000 7 H 4.923982 0.000000 8 H 2.183677 5.561850 0.000000 9 H 3.442499 3.719699 2.491718 0.000000 10 C 4.222452 1.080669 4.575355 2.641044 0.000000 11 C 3.673706 2.705462 5.301910 4.656871 2.940838 12 H 2.130605 4.927897 4.305605 5.012709 4.659600 13 H 1.088473 6.007138 2.458560 4.305910 5.308726 14 H 4.603259 2.091450 6.004292 4.927909 2.701986 15 O 4.993433 2.972749 6.084046 4.982778 3.218344 16 S 5.025803 2.821532 5.596622 4.164379 2.745318 17 O 4.951115 3.820583 5.085660 3.826824 3.375744 18 H 4.041342 3.729598 5.932711 5.611934 4.021756 19 H 4.877961 1.801764 4.762263 2.436093 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571561 2.494488 0.000000 14 H 1.081968 3.716768 5.562503 0.000000 15 O 2.734745 4.495617 5.893993 2.491023 0.000000 16 S 3.543606 5.120820 5.971711 3.300234 1.413281 17 O 4.513983 5.511816 5.792260 4.493760 2.623470 18 H 1.081146 2.432620 4.761584 1.800438 3.261446 19 H 4.021040 5.612607 5.936296 3.726513 3.960028 16 17 18 19 16 S 0.000000 17 O 1.410048 0.000000 18 H 4.314792 5.280618 0.000000 19 H 3.155410 3.514381 5.101859 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): 1.5221094 0.7364918 0.6376528 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 333.9144582624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 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) = -0.115190785765E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 -0.000073578 -0.000084539 -0.000176922 2 6 -0.000038593 0.000060461 -0.000082074 3 6 0.000277402 0.000205183 0.000151453 4 6 0.000483764 0.000185173 0.000224458 5 6 0.000544395 0.000048892 0.000276337 6 6 0.000229190 -0.000072447 0.000060341 7 1 0.000043279 0.000039603 0.000030799 8 1 -0.000034075 -0.000008466 -0.000030743 9 1 -0.000020723 0.000010494 -0.000018401 10 6 0.000394881 0.000376800 0.000352814 11 6 0.000646290 0.000303160 0.000289693 12 1 0.000067027 -0.000003392 0.000043300 13 1 0.000018955 -0.000015284 0.000005357 14 1 0.000050918 0.000032896 0.000016151 15 8 -0.001420040 -0.000323806 -0.000177525 16 16 -0.001074353 -0.000616099 -0.000702181 17 8 -0.000195178 -0.000195150 -0.000343195 18 1 0.000074069 0.000019452 0.000044493 19 1 0.000026370 0.000037071 0.000035846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420040 RMS 0.000334354 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623956 at pt 95 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 4.78432 # 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 2.538744 -1.191727 -0.256439 2 6 0 1.476635 -1.387687 0.549087 3 6 0 0.598987 -0.282328 0.967577 4 6 0 0.918787 1.071728 0.445967 5 6 0 2.096061 1.197670 -0.428063 6 6 0 2.857828 0.137812 -0.761159 7 1 0 -1.094004 0.250336 2.173200 8 1 0 3.189083 -2.011295 -0.560482 9 1 0 1.223508 -2.378666 0.926222 10 6 0 -0.453961 -0.523019 1.773166 11 6 0 0.165086 2.151588 0.718589 12 1 0 2.317880 2.198457 -0.800181 13 1 0 3.724925 0.231797 -1.412403 14 1 0 -0.727077 2.128158 1.330241 15 8 0 -2.063631 1.081598 -0.525062 16 16 0 -2.145826 -0.323281 -0.401053 17 8 0 -1.822018 -1.445258 -1.190764 18 1 0 0.372869 3.135539 0.321809 19 1 0 -0.693102 -1.506134 2.151541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472148 0.000000 4 C 2.870690 2.523995 1.485872 0.000000 5 C 2.436111 2.832416 2.525754 1.471653 0.000000 6 C 1.457473 2.439587 2.875310 2.467636 1.347049 7 H 4.602124 3.453845 2.145571 2.776571 4.223804 8 H 1.089530 2.133661 3.468847 3.958815 3.392593 9 H 2.130108 1.090112 2.187778 3.496959 3.922450 10 C 3.677329 2.444017 1.347443 2.487793 3.782696 11 C 4.214580 3.778274 2.484796 1.344800 2.439966 12 H 3.440608 3.922836 3.497693 2.186289 1.090528 13 H 2.183964 3.394846 3.962338 3.468923 2.134252 14 H 4.919835 4.222288 2.774961 2.146359 3.453629 15 O 5.140236 4.447993 3.343321 3.136529 4.162442 16 S 4.766583 3.893321 3.067380 3.472081 4.506398 17 O 4.466933 3.729813 3.445592 4.065233 4.787288 18 H 4.873460 4.661494 3.485679 2.138401 2.699451 19 H 4.042530 2.699935 2.137514 3.486050 4.663083 6 7 8 9 10 6 C 0.000000 7 H 4.923423 0.000000 8 H 2.183727 5.561729 0.000000 9 H 3.442516 3.719875 2.491734 0.000000 10 C 4.222256 1.080629 4.575221 2.640955 0.000000 11 C 3.673664 2.704803 5.301904 4.656884 2.940896 12 H 2.130569 4.927182 4.305632 5.012801 4.659576 13 H 1.088490 6.006577 2.458528 4.305900 5.308548 14 H 4.602931 2.090796 6.003851 4.927421 2.701761 15 O 5.016696 2.985262 6.095757 4.988480 3.232288 16 S 5.037741 2.839392 5.597863 4.163974 2.762161 17 O 4.958994 3.836834 5.082203 3.824671 3.392195 18 H 4.041560 3.728775 5.932909 5.612073 4.021832 19 H 4.878061 1.801771 4.762522 2.436414 1.080218 11 12 13 14 15 11 C 0.000000 12 H 2.635030 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081953 3.716908 5.562248 0.000000 15 O 2.767440 4.529979 5.917510 2.514719 0.000000 16 S 3.566355 5.142289 5.983031 3.319605 1.412734 17 O 4.531171 5.528830 5.799156 4.508177 2.624221 18 H 1.081096 2.433116 4.761879 1.800454 3.297332 19 H 4.021041 5.612724 5.936419 3.726093 3.967230 16 17 18 19 16 S 0.000000 17 O 1.409727 0.000000 18 H 4.339330 5.299915 0.000000 19 H 3.166273 3.528337 5.101896 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): 1.5177234 0.7321476 0.6341991 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 333.5482574143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000524 0.000275 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 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) = -0.116800456461E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 -0.000061509 -0.000072897 -0.000155246 2 6 -0.000047150 0.000056998 -0.000089291 3 6 0.000246558 0.000188938 0.000121582 4 6 0.000444525 0.000170072 0.000194179 5 6 0.000512221 0.000043607 0.000258462 6 6 0.000228705 -0.000065508 0.000075949 7 1 0.000039787 0.000036396 0.000027304 8 1 -0.000030876 -0.000006510 -0.000026841 9 1 -0.000020922 0.000011001 -0.000019555 10 6 0.000346104 0.000346994 0.000293761 11 6 0.000587042 0.000276302 0.000239526 12 1 0.000062726 -0.000004702 0.000040954 13 1 0.000020018 -0.000014085 0.000008277 14 1 0.000046763 0.000030687 0.000012962 15 8 -0.001300907 -0.000312446 -0.000134279 16 16 -0.000983198 -0.000574090 -0.000591742 17 8 -0.000178616 -0.000161944 -0.000322478 18 1 0.000066959 0.000017152 0.000037413 19 1 0.000021768 0.000034033 0.000029062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300907 RMS 0.000303821 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143210 at pt 95 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 5.05013 # 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 2.537494 -1.193393 -0.259441 2 6 0 1.475687 -1.386660 0.547046 3 6 0 0.603691 -0.278406 0.970003 4 6 0 0.927656 1.075421 0.449830 5 6 0 2.106457 1.198820 -0.422698 6 6 0 2.862935 0.136418 -0.759578 7 1 0 -1.085136 0.259248 2.178525 8 1 0 3.183133 -2.015189 -0.567416 9 1 0 1.218248 -2.377576 0.921448 10 6 0 -0.447016 -0.515924 1.779024 11 6 0 0.177154 2.157101 0.723309 12 1 0 2.333483 2.199885 -0.790880 13 1 0 3.730600 0.228456 -1.410371 14 1 0 -0.716832 2.134784 1.332312 15 8 0 -2.083480 1.077312 -0.526909 16 16 0 -2.153348 -0.327956 -0.405358 17 8 0 -1.824741 -1.447690 -1.195760 18 1 0 0.389322 3.141426 0.329918 19 1 0 -0.688300 -1.498170 2.158138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870916 2.524209 1.486062 0.000000 5 C 2.436213 2.832487 2.525890 1.471769 0.000000 6 C 1.457549 2.439568 2.875364 2.467731 1.347013 7 H 4.601880 3.453774 2.145165 2.775943 4.223201 8 H 1.089517 2.133647 3.468948 3.959020 3.392644 9 H 2.130070 1.090122 2.187819 3.497149 3.922531 10 C 3.677174 2.443919 1.347188 2.487742 3.782612 11 C 4.214595 3.778293 2.484851 1.344647 2.440050 12 H 3.440696 3.922903 3.497830 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469033 2.134232 14 H 4.919459 4.221889 2.774623 2.146012 3.453556 15 O 5.155681 4.460068 3.361488 3.165591 4.192994 16 S 4.772240 3.898439 3.081451 3.491905 4.525184 17 O 4.468832 3.732817 3.457605 4.080410 4.801662 18 H 4.873669 4.661641 3.485816 2.138355 2.699759 19 H 4.042687 2.700164 2.137458 3.486115 4.663168 6 7 8 9 10 6 C 0.000000 7 H 4.922886 0.000000 8 H 2.183774 5.561599 0.000000 9 H 3.442530 3.720035 2.491750 0.000000 10 C 4.222065 1.080597 4.575103 2.640887 0.000000 11 C 3.673627 2.704233 5.301876 4.656869 2.940950 12 H 2.130539 4.926499 4.305659 5.012880 4.659529 13 H 1.088505 6.006033 2.458503 4.305891 5.308373 14 H 4.602630 2.090301 6.003414 4.926939 2.701593 15 O 5.040481 2.997548 6.107571 4.993535 3.245573 16 S 5.050170 2.856981 5.599201 4.162813 2.778206 17 O 4.967289 3.853110 5.078944 3.821916 3.408175 18 H 4.041761 3.728046 5.933066 5.612166 4.021888 19 H 4.878137 1.801781 4.762767 2.436735 1.080163 11 12 13 14 15 11 C 0.000000 12 H 2.635214 0.000000 13 H 4.571569 2.494442 0.000000 14 H 1.081940 3.717070 5.562019 0.000000 15 O 2.799902 4.565021 5.941767 2.538243 0.000000 16 S 3.588961 5.164326 5.995039 3.338887 1.412245 17 O 4.548068 5.546130 5.806663 4.522469 2.624870 18 H 1.081050 2.433608 4.762157 1.800473 3.333087 19 H 4.021039 5.612797 5.936511 3.725742 3.973552 16 17 18 19 16 S 0.000000 17 O 1.409440 0.000000 18 H 4.363762 5.318812 0.000000 19 H 3.176048 3.541565 5.101913 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): 1.5137609 0.7278294 0.6307033 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 333.1891233083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 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) = -0.118265527395E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 -0.000050285 -0.000062253 -0.000135838 2 6 -0.000053466 0.000053700 -0.000094734 3 6 0.000218713 0.000173534 0.000095440 4 6 0.000407887 0.000155894 0.000167012 5 6 0.000481088 0.000038854 0.000241840 6 6 0.000226752 -0.000059623 0.000088639 7 1 0.000036592 0.000033257 0.000024001 8 1 -0.000027822 -0.000004763 -0.000023384 9 1 -0.000020793 0.000011620 -0.000020479 10 6 0.000303481 0.000319049 0.000243132 11 6 0.000532526 0.000251488 0.000195666 12 1 0.000058529 -0.000005902 0.000038771 13 1 0.000020682 -0.000013064 0.000010752 14 1 0.000042791 0.000028470 0.000009807 15 8 -0.001190964 -0.000300552 -0.000096056 16 16 -0.000900024 -0.000532647 -0.000498247 17 8 -0.000164127 -0.000133388 -0.000301112 18 1 0.000060531 0.000015023 0.000031448 19 1 0.000017909 0.000031301 0.000023342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190964 RMS 0.000276362 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785963 at pt 143 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 5.31593 # 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 2.536367 -1.195006 -0.262303 2 6 0 1.474526 -1.385602 0.544697 3 6 0 0.608270 -0.274439 0.972081 4 6 0 0.936585 1.079121 0.453470 5 6 0 2.117171 1.199962 -0.417179 6 6 0 2.868473 0.135052 -0.757581 7 1 0 -1.076253 0.268266 2.183690 8 1 0 3.177326 -2.019014 -0.574078 9 1 0 1.212491 -2.376462 0.916072 10 6 0 -0.440349 -0.508774 1.784354 11 6 0 0.189152 2.162616 0.727514 12 1 0 2.349556 2.201267 -0.781314 13 1 0 3.736979 0.225147 -1.407547 14 1 0 -0.706626 2.141545 1.333905 15 8 0 -2.103421 1.072865 -0.528311 16 16 0 -2.160911 -0.332743 -0.409327 17 8 0 -1.827488 -1.449914 -1.200881 18 1 0 0.405684 3.147221 0.337332 19 1 0 -0.683968 -1.490193 2.163968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.871113 2.524394 1.486228 0.000000 5 C 2.436306 2.832550 2.526001 1.471875 0.000000 6 C 1.457617 2.439550 2.875400 2.467813 1.346983 7 H 4.601638 3.453701 2.144794 2.775367 4.222621 8 H 1.089505 2.133634 3.469034 3.959194 3.392691 9 H 2.130036 1.090130 2.187857 3.497310 3.922603 10 C 3.677031 2.443833 1.346960 2.487692 3.782517 11 C 4.214592 3.778288 2.484896 1.344514 2.440139 12 H 3.440777 3.922960 3.497941 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469130 2.134215 14 H 4.919092 4.221498 2.774320 2.145706 3.453506 15 O 5.171232 4.471813 3.379301 3.194615 4.223967 16 S 4.778027 3.903214 3.095166 3.511732 4.544363 17 O 4.470921 3.735569 3.469354 4.095484 4.816260 18 H 4.873840 4.661750 3.485930 2.138313 2.700054 19 H 4.042831 2.700384 2.137412 3.486168 4.663221 6 7 8 9 10 6 C 0.000000 7 H 4.922365 0.000000 8 H 2.183818 5.561463 0.000000 9 H 3.442541 3.720186 2.491765 0.000000 10 C 4.221877 1.080572 4.574997 2.640842 0.000000 11 C 3.673593 2.703749 5.301825 4.656823 2.941004 12 H 2.130513 4.925841 4.305685 5.012947 4.659458 13 H 1.088521 6.005501 2.458484 4.305882 5.308196 14 H 4.602354 2.089960 6.002977 4.926457 2.701481 15 O 5.064760 3.009552 6.119486 4.997937 3.258192 16 S 5.063084 2.874270 5.600664 4.160926 2.793485 17 O 4.976010 3.869343 5.075916 3.818567 3.423672 18 H 4.041946 3.727406 5.933182 5.612214 4.021933 19 H 4.878186 1.801792 4.762997 2.437062 1.080111 11 12 13 14 15 11 C 0.000000 12 H 2.635413 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081930 3.717253 5.561813 0.000000 15 O 2.832056 4.600686 5.966738 2.561438 0.000000 16 S 3.611374 5.186897 6.007729 3.357962 1.411806 17 O 4.564637 5.563709 5.814795 4.536524 2.625434 18 H 1.081007 2.434099 4.762420 1.800493 3.368665 19 H 4.021038 5.612827 5.936572 3.725458 3.979005 16 17 18 19 16 S 0.000000 17 O 1.409184 0.000000 18 H 4.388059 5.337303 0.000000 19 H 3.184792 3.554078 5.101916 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): 1.5102256 0.7235400 0.6271705 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 332.8373978096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 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) = -0.119600135931E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000040088 -0.000052559 -0.000118681 2 6 -0.000057623 0.000050597 -0.000098502 3 6 0.000193840 0.000158979 0.000072876 4 6 0.000373829 0.000142559 0.000142799 5 6 0.000451233 0.000034602 0.000226655 6 6 0.000223402 -0.000054622 0.000098697 7 1 0.000033666 0.000030208 0.000020921 8 1 -0.000024966 -0.000003198 -0.000020358 9 1 -0.000020353 0.000012332 -0.000021165 10 6 0.000266251 0.000292821 0.000199825 11 6 0.000481971 0.000228413 0.000156941 12 1 0.000054474 -0.000007020 0.000036799 13 1 0.000020958 -0.000012196 0.000012826 14 1 0.000038982 0.000026261 0.000006676 15 8 -0.001089083 -0.000288215 -0.000062397 16 16 -0.000824347 -0.000492157 -0.000419146 17 8 -0.000151481 -0.000108686 -0.000279653 18 1 0.000054646 0.000013049 0.000026356 19 1 0.000014690 0.000028833 0.000018532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089083 RMS 0.000251584 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008568325 at pt 143 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 5.58174 # 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 2.535375 -1.196563 -0.265027 2 6 0 1.473169 -1.384513 0.542044 3 6 0 0.612722 -0.270438 0.973810 4 6 0 0.945554 1.082819 0.456878 5 6 0 2.128194 1.201094 -0.411496 6 6 0 2.874438 0.133712 -0.755164 7 1 0 -1.067376 0.277362 2.188665 8 1 0 3.171685 -2.022760 -0.580470 9 1 0 1.206267 -2.375320 0.910104 10 6 0 -0.433946 -0.501587 1.789167 11 6 0 0.201041 2.168113 0.731175 12 1 0 2.366088 2.202603 -0.771459 13 1 0 3.744060 0.221874 -1.403928 14 1 0 -0.696545 2.148395 1.334918 15 8 0 -2.123418 1.068271 -0.529244 16 16 0 -2.168516 -0.337622 -0.412975 17 8 0 -1.830268 -1.451933 -1.206103 18 1 0 0.421925 3.152916 0.344053 19 1 0 -0.680076 -1.482216 2.169066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472397 0.000000 4 C 2.871282 2.524551 1.486372 0.000000 5 C 2.436392 2.832607 2.526091 1.471972 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346957 7 H 4.601399 3.453630 2.144455 2.774839 4.222059 8 H 1.089493 2.133624 3.469108 3.959340 3.392736 9 H 2.130007 1.090139 2.187894 3.497443 3.922666 10 C 3.676898 2.443761 1.346756 2.487641 3.782407 11 C 4.214567 3.778258 2.484931 1.344396 2.440234 12 H 3.440851 3.923009 3.498027 2.186469 1.090499 13 H 2.184027 3.394736 3.962485 3.469216 2.134201 14 H 4.918728 4.221108 2.774047 2.145436 3.453476 15 O 5.186872 4.483218 3.396730 3.223544 4.255315 16 S 4.783959 3.907674 3.108532 3.531534 4.563920 17 O 4.473218 3.738082 3.480826 4.110434 4.831084 18 H 4.873973 4.661821 3.486022 2.138274 2.700336 19 H 4.042961 2.700594 2.137374 3.486210 4.663243 6 7 8 9 10 6 C 0.000000 7 H 4.921856 0.000000 8 H 2.183860 5.561322 0.000000 9 H 3.442551 3.720335 2.491782 0.000000 10 C 4.221687 1.080552 4.574902 2.640820 0.000000 11 C 3.673560 2.703349 5.301750 4.656745 2.941063 12 H 2.130491 4.925197 4.305712 5.013005 4.659361 13 H 1.088535 6.004974 2.458471 4.305874 5.308012 14 H 4.602099 2.089776 6.002537 4.925968 2.701426 15 O 5.089500 3.021224 6.131493 5.001684 3.270137 16 S 5.076479 2.891236 5.602276 4.158354 2.808033 17 O 4.985166 3.885474 5.073145 3.814645 3.438679 18 H 4.042114 3.726851 5.933257 5.612218 4.021972 19 H 4.878208 1.801804 4.763213 2.437398 1.080063 11 12 13 14 15 11 C 0.000000 12 H 2.635627 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.081922 3.717457 5.561630 0.000000 15 O 2.863812 4.636922 5.992391 2.584131 0.000000 16 S 3.633537 5.209980 6.021094 3.376701 1.411413 17 O 4.580829 5.581573 5.823564 4.550217 2.625929 18 H 1.080967 2.434591 4.762669 1.800514 3.403993 19 H 4.021044 5.612815 5.936597 3.725240 3.983603 16 17 18 19 16 S 0.000000 17 O 1.408955 0.000000 18 H 4.412180 5.355370 0.000000 19 H 3.192567 3.565897 5.101914 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): 1.5071210 0.7192808 0.6236056 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 332.4933751559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000098 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) = -0.120816602140E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 -0.000030939 -0.000043741 -0.000103607 2 6 -0.000059830 0.000047666 -0.000100809 3 6 0.000171777 0.000145260 0.000053605 4 6 0.000342240 0.000130010 0.000121262 5 6 0.000422748 0.000030802 0.000212941 6 6 0.000218824 -0.000050340 0.000106485 7 1 0.000030984 0.000027271 0.000018084 8 1 -0.000022329 -0.000001786 -0.000017732 9 1 -0.000019639 0.000013108 -0.000021641 10 6 0.000233774 0.000268179 0.000162893 11 6 0.000434780 0.000206841 0.000122390 12 1 0.000050567 -0.000008090 0.000035062 13 1 0.000020889 -0.000011461 0.000014564 14 1 0.000035352 0.000024073 0.000003578 15 8 -0.000994362 -0.000275491 -0.000032842 16 16 -0.000755569 -0.000452959 -0.000352170 17 8 -0.000140486 -0.000087147 -0.000258511 18 1 0.000049203 0.000011218 0.000021952 19 1 0.000012017 0.000026588 0.000014496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994362 RMS 0.000229144 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516737 at pt 143 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 5.84754 # 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 2.534531 -1.198060 -0.267616 2 6 0 1.471635 -1.383393 0.539091 3 6 0 0.617047 -0.266416 0.975193 4 6 0 0.954547 1.086506 0.460049 5 6 0 2.139523 1.202215 -0.405633 6 6 0 2.880831 0.132403 -0.752325 7 1 0 -1.058521 0.286506 2.193428 8 1 0 3.166229 -2.026418 -0.586603 9 1 0 1.199610 -2.374146 0.903552 10 6 0 -0.427795 -0.494381 1.793479 11 6 0 0.212776 2.173569 0.734254 12 1 0 2.383073 2.203894 -0.761283 13 1 0 3.751837 0.218640 -1.399510 14 1 0 -0.686685 2.155283 1.335236 15 8 0 -2.143431 1.063542 -0.529685 16 16 0 -2.176167 -0.342574 -0.416319 17 8 0 -1.833095 -1.453748 -1.211407 18 1 0 0.438004 3.158497 0.350064 19 1 0 -0.676592 -1.474253 2.173466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526161 1.472061 0.000000 6 C 1.457737 2.439514 2.875429 2.467941 1.346934 7 H 4.601162 3.453561 2.144143 2.774355 4.221508 8 H 1.089482 2.133616 3.469170 3.959458 3.392778 9 H 2.129983 1.090147 2.187930 3.497551 3.922723 10 C 3.676772 2.443700 1.346572 2.487591 3.782282 11 C 4.214519 3.778201 2.484957 1.344292 2.440333 12 H 3.440921 3.923051 3.498089 2.186527 1.090488 13 H 2.184046 3.394703 3.962500 3.469292 2.134190 14 H 4.918361 4.220713 2.773801 2.145199 3.453464 15 O 5.202581 4.494271 3.413749 3.252317 4.286994 16 S 4.790056 3.911850 3.121562 3.551289 4.583849 17 O 4.475743 3.740379 3.492015 4.125239 4.846144 18 H 4.874068 4.661855 3.486096 2.138237 2.700608 19 H 4.043077 2.700799 2.137342 3.486244 4.663232 6 7 8 9 10 6 C 0.000000 7 H 4.921352 0.000000 8 H 2.183901 5.561178 0.000000 9 H 3.442560 3.720485 2.491800 0.000000 10 C 4.221491 1.080536 4.574816 2.640821 0.000000 11 C 3.673527 2.703034 5.301645 4.656632 2.941131 12 H 2.130474 4.924558 4.305738 5.013054 4.659236 13 H 1.088548 6.004445 2.458463 4.305868 5.307816 14 H 4.601861 2.089757 6.002085 4.925463 2.701431 15 O 5.114665 3.032517 6.143580 5.004777 3.281405 16 S 5.090357 2.907861 5.604062 4.155143 2.821889 17 O 4.994770 3.901455 5.070657 3.810181 3.453200 18 H 4.042265 3.726380 5.933287 5.612177 4.022011 19 H 4.878202 1.801816 4.763416 2.437749 1.080018 11 12 13 14 15 11 C 0.000000 12 H 2.635857 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.081916 3.717684 5.561466 0.000000 15 O 2.895067 4.673679 6.018691 2.606134 0.000000 16 S 3.655386 5.233562 6.035135 3.394965 1.411058 17 O 4.596587 5.599735 5.832986 4.563414 2.626367 18 H 1.080931 2.435088 4.762904 1.800535 3.438982 19 H 4.021059 5.612760 5.936584 3.725086 3.987361 16 17 18 19 16 S 0.000000 17 O 1.408748 0.000000 18 H 4.436071 5.372977 0.000000 19 H 3.199439 3.577049 5.101910 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): 1.5044514 0.7150525 0.6200135 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 332.1573221607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 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) = -0.121925724936E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 -0.000022772 -0.000035692 -0.000090402 2 6 -0.000060358 0.000044874 -0.000101920 3 6 0.000152272 0.000132309 0.000037244 4 6 0.000312949 0.000118206 0.000102068 5 6 0.000395637 0.000027421 0.000200645 6 6 0.000213268 -0.000046673 0.000112416 7 1 0.000028530 0.000024460 0.000015498 8 1 -0.000019906 -0.000000504 -0.000015456 9 1 -0.000018692 0.000013934 -0.000021942 10 6 0.000205506 0.000245023 0.000131519 11 6 0.000390539 0.000186593 0.000091276 12 1 0.000046806 -0.000009136 0.000033562 13 1 0.000020521 -0.000010841 0.000016035 14 1 0.000031918 0.000021922 0.000000512 15 8 -0.000906101 -0.000262428 -0.000006939 16 16 -0.000693092 -0.000415290 -0.000295319 17 8 -0.000130965 -0.000068227 -0.000238016 18 1 0.000044124 0.000009518 0.000018095 19 1 0.000009816 0.000024532 0.000011124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906101 RMS 0.000208761 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010655920 at pt 143 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.11334 # 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 2.533846 -1.199495 -0.270074 2 6 0 1.469945 -1.382244 0.535843 3 6 0 0.621249 -0.262384 0.976232 4 6 0 0.963545 1.090169 0.462973 5 6 0 2.151159 1.203325 -0.399567 6 6 0 2.887653 0.131125 -0.749055 7 1 0 -1.049699 0.295669 2.197964 8 1 0 3.160975 -2.029979 -0.592494 9 1 0 1.192557 -2.372937 0.896424 10 6 0 -0.421877 -0.487177 1.797307 11 6 0 0.224303 2.178960 0.736699 12 1 0 2.400510 2.205144 -0.750744 13 1 0 3.760314 0.215451 -1.394281 14 1 0 -0.677147 2.162155 1.334731 15 8 0 -2.163416 1.058694 -0.529608 16 16 0 -2.183869 -0.347582 -0.419373 17 8 0 -1.835981 -1.455355 -1.216778 18 1 0 0.453867 3.163947 0.355333 19 1 0 -0.673477 -1.466322 2.177204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871544 2.524793 1.486607 0.000000 5 C 2.436547 2.832704 2.526212 1.472143 0.000000 6 C 1.457790 2.439497 2.875422 2.467989 1.346915 7 H 4.600926 3.453497 2.143856 2.773909 4.220959 8 H 1.089472 2.133609 3.469222 3.959550 3.392817 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676650 2.443650 1.346406 2.487542 3.782138 11 C 4.214444 3.778114 2.484976 1.344199 2.440438 12 H 3.440987 3.923087 3.498129 2.186583 1.090478 13 H 2.184064 3.394672 3.962498 3.469358 2.134182 14 H 4.917984 4.220307 2.773579 2.144991 3.453470 15 O 5.218338 4.504962 3.430330 3.280868 4.318956 16 S 4.796340 3.915778 3.134272 3.570977 4.604147 17 O 4.478515 3.742482 3.502921 4.139880 4.861450 18 H 4.874122 4.661851 3.486154 2.138202 2.700872 19 H 4.043178 2.700999 2.137315 3.486270 4.663189 6 7 8 9 10 6 C 0.000000 7 H 4.920847 0.000000 8 H 2.183939 5.561031 0.000000 9 H 3.442569 3.720642 2.491820 0.000000 10 C 4.221285 1.080525 4.574737 2.640848 0.000000 11 C 3.673490 2.702806 5.301506 4.656479 2.941212 12 H 2.130461 4.923912 4.305766 5.013097 4.659080 13 H 1.088561 6.003905 2.458460 4.305863 5.307602 14 H 4.601635 2.089913 6.001614 4.924933 2.701500 15 O 5.140218 3.043390 6.155729 5.007216 3.291991 16 S 5.104721 2.924135 5.606049 4.151341 2.835095 17 O 5.004838 3.917242 5.068480 3.805209 3.467241 18 H 4.042399 3.725992 5.933269 5.612087 4.022055 19 H 4.878163 1.801828 4.763608 2.438121 1.079976 11 12 13 14 15 11 C 0.000000 12 H 2.636105 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.081913 3.717933 5.561315 0.000000 15 O 2.925702 4.710910 6.045602 2.627238 0.000000 16 S 3.676848 5.257637 6.049856 3.412604 1.410739 17 O 4.611843 5.618211 5.843083 4.575967 2.626759 18 H 1.080897 2.435596 4.763126 1.800556 3.473526 19 H 4.021088 5.612659 5.936528 3.724999 3.990295 16 17 18 19 16 S 0.000000 17 O 1.408560 0.000000 18 H 4.459670 5.390073 0.000000 19 H 3.205475 3.587569 5.101912 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): 1.5022229 0.7108551 0.6163988 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 331.8295049238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 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) = -0.122937087114E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 -0.000015468 -0.000028320 -0.000078808 2 6 -0.000059490 0.000042175 -0.000102119 3 6 0.000135050 0.000120075 0.000023399 4 6 0.000285779 0.000107133 0.000084880 5 6 0.000369853 0.000024430 0.000189682 6 6 0.000207012 -0.000043526 0.000116895 7 1 0.000026295 0.000021787 0.000013169 8 1 -0.000017679 0.000000670 -0.000013486 9 1 -0.000017559 0.000014797 -0.000022115 10 6 0.000180976 0.000223256 0.000104976 11 6 0.000348948 0.000167518 0.000063013 12 1 0.000043179 -0.000010186 0.000032286 13 1 0.000019895 -0.000010324 0.000017306 14 1 0.000028716 0.000019817 -0.000002523 15 8 -0.000823804 -0.000249088 0.000015727 16 16 -0.000636323 -0.000379328 -0.000246895 17 8 -0.000122765 -0.000051473 -0.000218390 18 1 0.000039364 0.000007949 0.000014683 19 1 0.000008021 0.000022639 0.000008320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823804 RMS 0.000190209 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012018837 at pt 191 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.37915 # 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 2.533335 -1.200865 -0.272404 2 6 0 1.468120 -1.381069 0.532301 3 6 0 0.625333 -0.258357 0.976931 4 6 0 0.972529 1.093798 0.465639 5 6 0 2.163099 1.204424 -0.393275 6 6 0 2.894909 0.129884 -0.745341 7 1 0 -1.040913 0.304819 2.202264 8 1 0 3.155946 -2.033435 -0.598154 9 1 0 1.185141 -2.371694 0.888718 10 6 0 -0.416173 -0.479997 1.800667 11 6 0 0.235562 2.184258 0.738449 12 1 0 2.418399 2.206356 -0.739793 13 1 0 3.769498 0.212315 -1.388217 14 1 0 -0.668041 2.168955 1.333263 15 8 0 -2.183329 1.053745 -0.528983 16 16 0 -2.191629 -0.352628 -0.422146 17 8 0 -1.838943 -1.456747 -1.222204 18 1 0 0.469451 3.169244 0.359811 19 1 0 -0.670691 -1.458438 2.180319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486703 0.000000 5 C 2.436617 2.832748 2.526246 1.472219 0.000000 6 C 1.457840 2.439482 2.875401 2.468026 1.346898 7 H 4.600686 3.453439 2.143591 2.773500 4.220403 8 H 1.089463 2.133604 3.469264 3.959615 3.392853 9 H 2.129946 1.090160 2.188003 3.497689 3.922821 10 C 3.676530 2.443613 1.346254 2.487494 3.781971 11 C 4.214338 3.777995 2.484987 1.344116 2.440547 12 H 3.441049 3.923119 3.498147 2.186639 1.090468 13 H 2.184082 3.394643 3.962478 3.469414 2.134177 14 H 4.917587 4.219881 2.773379 2.144808 3.453492 15 O 5.234121 4.515276 3.446443 3.309126 4.351156 16 S 4.802834 3.919492 3.146677 3.590571 4.624813 17 O 4.481564 3.744420 3.513544 4.154332 4.877018 18 H 4.874133 4.661806 3.486199 2.138169 2.701130 19 H 4.043264 2.701197 2.137292 3.486289 4.663110 6 7 8 9 10 6 C 0.000000 7 H 4.920333 0.000000 8 H 2.183976 5.560881 0.000000 9 H 3.442578 3.720811 2.491843 0.000000 10 C 4.221064 1.080517 4.574663 2.640904 0.000000 11 C 3.673447 2.702671 5.301328 4.656283 2.941313 12 H 2.130453 4.923249 4.305794 5.013134 4.658887 13 H 1.088573 6.003346 2.458462 4.305861 5.307365 14 H 4.601415 2.090263 6.001111 4.924367 2.701639 15 O 5.166123 3.053803 6.167926 5.009001 3.301890 16 S 5.119584 2.940052 5.608266 4.146994 2.847694 17 O 5.015392 3.932804 5.066648 3.799764 3.480814 18 H 4.042514 3.725689 5.933197 5.611947 4.022109 19 H 4.878090 1.801838 4.763789 2.438520 1.079936 11 12 13 14 15 11 C 0.000000 12 H 2.636373 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.081913 3.718208 5.561173 0.000000 15 O 2.955583 4.748563 6.073091 2.647216 0.000000 16 S 3.697840 5.282201 6.065269 3.429455 1.410449 17 O 4.626516 5.637021 5.853883 4.587717 2.627114 18 H 1.080865 2.436120 4.763334 1.800576 3.507496 19 H 4.021134 5.612508 5.936426 3.724983 3.992425 16 17 18 19 16 S 0.000000 17 O 1.408389 0.000000 18 H 4.482899 5.406593 0.000000 19 H 3.210746 3.597497 5.101923 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): 1.5004448 0.7066887 0.6127663 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 331.5102220079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 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) = -0.123859340816E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 -0.000008897 -0.000021533 -0.000068577 2 6 -0.000057487 0.000039535 -0.000101678 3 6 0.000119853 0.000108507 0.000011713 4 6 0.000260553 0.000096812 0.000069392 5 6 0.000345334 0.000021817 0.000179962 6 6 0.000200330 -0.000040852 0.000120276 7 1 0.000024263 0.000019254 0.000011086 8 1 -0.000015631 0.000001743 -0.000011783 9 1 -0.000016278 0.000015694 -0.000022204 10 6 0.000159758 0.000202815 0.000082604 11 6 0.000309805 0.000149472 0.000037133 12 1 0.000039670 -0.000011252 0.000031227 13 1 0.000019051 -0.000009903 0.000018448 14 1 0.000025800 0.000017766 -0.000005527 15 8 -0.000747119 -0.000235516 0.000035546 16 16 -0.000584715 -0.000345235 -0.000205491 17 8 -0.000115761 -0.000036513 -0.000199770 18 1 0.000034889 0.000006504 0.000011636 19 1 0.000006582 0.000020885 0.000006011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747119 RMS 0.000173312 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013639435 at pt 191 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.64494 # 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 2.533017 -1.202167 -0.274607 2 6 0 1.466181 -1.379870 0.528460 3 6 0 0.629301 -0.254352 0.977287 4 6 0 0.981475 1.097376 0.468032 5 6 0 2.175345 1.205512 -0.386731 6 6 0 2.902610 0.128684 -0.741164 7 1 0 -1.032165 0.313922 2.206323 8 1 0 3.151167 -2.036773 -0.603595 9 1 0 1.177395 -2.370417 0.880427 10 6 0 -0.410661 -0.472866 1.803579 11 6 0 0.246483 2.189428 0.739427 12 1 0 2.436739 2.207533 -0.728378 13 1 0 3.779405 0.209243 -1.381284 14 1 0 -0.659484 2.175625 1.330677 15 8 0 -2.203117 1.048715 -0.527780 16 16 0 -2.199454 -0.357691 -0.424644 17 8 0 -1.842001 -1.457912 -1.227676 18 1 0 0.484676 3.174362 0.363432 19 1 0 -0.668190 -1.450625 2.182849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436682 2.832789 2.526262 1.472290 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 4.600442 3.453387 2.143346 2.773122 4.219832 8 H 1.089454 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188040 3.497720 3.922864 10 C 3.676409 2.443588 1.346116 2.487446 3.781777 11 C 4.214193 3.777838 2.484992 1.344041 2.440662 12 H 3.441109 3.923148 3.498143 2.186696 1.090457 13 H 2.184100 3.394615 3.962440 3.469461 2.134173 14 H 4.917161 4.219425 2.773199 2.144650 3.453529 15 O 5.249908 4.525198 3.462052 3.337009 4.383538 16 S 4.809567 3.923026 3.158789 3.610041 4.645848 17 O 4.484922 3.746220 3.523883 4.168565 4.892860 18 H 4.874095 4.661719 3.486232 2.138135 2.701385 19 H 4.043333 2.701397 2.137272 3.486302 4.662992 6 7 8 9 10 6 C 0.000000 7 H 4.919801 0.000000 8 H 2.184012 5.560726 0.000000 9 H 3.442590 3.720998 2.491870 0.000000 10 C 4.220822 1.080511 4.574594 2.640991 0.000000 11 C 3.673394 2.702637 5.301101 4.656035 2.941440 12 H 2.130449 4.922553 4.305823 5.013165 4.658652 13 H 1.088584 6.002757 2.458469 4.305861 5.307097 14 H 4.601195 2.090833 6.000563 4.923753 2.701860 15 O 5.192343 3.063718 6.180157 5.010127 3.311094 16 S 5.134958 2.955607 5.610747 4.142147 2.859724 17 O 5.026461 3.948110 5.065203 3.793878 3.493931 18 H 4.042610 3.725477 5.933064 5.611748 4.022179 19 H 4.877978 1.801848 4.763961 2.438955 1.079898 11 12 13 14 15 11 C 0.000000 12 H 2.636665 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.081916 3.718511 5.561036 0.000000 15 O 2.984557 4.786581 6.101127 2.665819 0.000000 16 S 3.718264 5.307251 6.081392 3.445337 1.410187 17 O 4.640512 5.656182 5.865424 4.598490 2.627440 18 H 1.080835 2.436670 4.763529 1.800595 3.540743 19 H 4.021204 5.612303 5.936270 3.725045 3.993771 16 17 18 19 16 S 0.000000 17 O 1.408233 0.000000 18 H 4.505665 5.422454 0.000000 19 H 3.215322 3.606877 5.101949 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): 1.4991300 0.7025535 0.6091213 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 331.1998418594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 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) = -0.124700455426E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 -0.000002944 -0.000015251 -0.000059485 2 6 -0.000054566 0.000036918 -0.000100845 3 6 0.000106418 0.000097565 0.000001835 4 6 0.000237118 0.000087303 0.000055332 5 6 0.000322012 0.000019583 0.000171422 6 6 0.000193462 -0.000038628 0.000122867 7 1 0.000022431 0.000016871 0.000009240 8 1 -0.000013727 0.000002726 -0.000010303 9 1 -0.000014879 0.000016628 -0.000022249 10 6 0.000141489 0.000183642 0.000063836 11 6 0.000273011 0.000132320 0.000013288 12 1 0.000036258 -0.000012348 0.000030372 13 1 0.000018013 -0.000009574 0.000019521 14 1 0.000023227 0.000015769 -0.000008522 15 8 -0.000675813 -0.000221778 0.000052867 16 16 -0.000537776 -0.000313116 -0.000169936 17 8 -0.000109847 -0.000023057 -0.000182250 18 1 0.000030671 0.000005182 0.000008888 19 1 0.000005441 0.000019246 0.000004121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675813 RMS 0.000157941 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015568750 at pt 191 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 6.91074 # 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 2.532914 -1.203396 -0.276682 2 6 0 1.464149 -1.378656 0.524317 3 6 0 0.633157 -0.250387 0.977299 4 6 0 0.990354 1.100886 0.470128 5 6 0 2.187893 1.206588 -0.379909 6 6 0 2.910767 0.127532 -0.736496 7 1 0 -1.023452 0.322938 2.210142 8 1 0 3.146672 -2.039980 -0.608823 9 1 0 1.169354 -2.369113 0.871536 10 6 0 -0.405319 -0.465812 1.806061 11 6 0 0.256987 2.194436 0.739549 12 1 0 2.455523 2.208679 -0.716447 13 1 0 3.790056 0.206252 -1.373433 14 1 0 -0.651601 2.182097 1.326808 15 8 0 -2.222723 1.043628 -0.525963 16 16 0 -2.207348 -0.362751 -0.426869 17 8 0 -1.845173 -1.458835 -1.233182 18 1 0 0.499451 3.179270 0.366113 19 1 0 -0.665924 -1.442909 2.184830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472661 0.000000 4 C 2.871748 2.524985 1.486860 0.000000 5 C 2.436743 2.832828 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875312 2.468065 1.346871 7 H 4.600188 3.453344 2.143119 2.772772 4.219234 8 H 1.089445 2.133598 3.469320 3.959657 3.392914 9 H 2.129929 1.090169 2.188079 3.497722 3.922903 10 C 3.676283 2.443576 1.345989 2.487400 3.781551 11 C 4.214004 3.777638 2.484992 1.343973 2.440784 12 H 3.441168 3.923174 3.498114 2.186752 1.090445 13 H 2.184119 3.394588 3.962382 3.469499 2.134172 14 H 4.916694 4.218928 2.773038 2.144512 3.453581 15 O 5.265675 4.534708 3.477114 3.364423 4.416041 16 S 4.816568 3.926412 3.170613 3.629344 4.667245 17 O 4.488629 3.747913 3.533935 4.182542 4.908989 18 H 4.874004 4.661584 3.486255 2.138103 2.701640 19 H 4.043386 2.701601 2.137254 3.486310 4.662831 6 7 8 9 10 6 C 0.000000 7 H 4.919241 0.000000 8 H 2.184047 5.560564 0.000000 9 H 3.442604 3.721209 2.491903 0.000000 10 C 4.220554 1.080507 4.574528 2.641114 0.000000 11 C 3.673329 2.702716 5.300817 4.655728 2.941600 12 H 2.130451 4.921810 4.305853 5.013192 4.658365 13 H 1.088594 6.002123 2.458481 4.305864 5.306790 14 H 4.600970 2.091656 5.999957 4.923074 2.702176 15 O 5.218838 3.073095 6.192407 5.010587 3.319593 16 S 5.150859 2.970793 5.613532 4.136842 2.871221 17 O 5.038077 3.963133 5.064196 3.787588 3.506604 18 H 4.042684 3.725360 5.932862 5.611486 4.022273 19 H 4.877822 1.801855 4.764125 2.439434 1.079862 11 12 13 14 15 11 C 0.000000 12 H 2.636985 0.000000 13 H 4.571668 2.494458 0.000000 14 H 1.081923 3.718847 5.560898 0.000000 15 O 3.012447 4.824895 6.129675 2.682777 0.000000 16 S 3.738005 5.332774 6.098246 3.460056 1.409950 17 O 4.653723 5.675708 5.877755 4.608096 2.627741 18 H 1.080806 2.437253 4.763711 1.800614 3.573093 19 H 4.021303 5.612035 5.936053 3.725195 3.994357 16 17 18 19 16 S 0.000000 17 O 1.408088 0.000000 18 H 4.527858 5.437557 0.000000 19 H 3.219271 3.615756 5.101997 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): 1.4982952 0.6984508 0.6054699 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 330.8988378418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 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) = -0.125467920553E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 0.000002481 -0.000009417 -0.000051336 2 6 -0.000050897 0.000034315 -0.000099811 3 6 0.000094551 0.000087222 -0.000006523 4 6 0.000215346 0.000078708 0.000042489 5 6 0.000299799 0.000017728 0.000163997 6 6 0.000186635 -0.000036827 0.000124938 7 1 0.000020783 0.000014637 0.000007609 8 1 -0.000011952 0.000003616 -0.000009019 9 1 -0.000013387 0.000017601 -0.000022288 10 6 0.000125827 0.000165697 0.000048149 11 6 0.000238502 0.000115902 -0.000008821 12 1 0.000032934 -0.000013478 0.000029715 13 1 0.000016793 -0.000009334 0.000020581 14 1 0.000021067 0.000013818 -0.000011527 15 8 -0.000609712 -0.000207929 0.000068005 16 16 -0.000495120 -0.000283054 -0.000139254 17 8 -0.000104913 -0.000010890 -0.000165894 18 1 0.000026706 0.000003979 0.000006395 19 1 0.000004556 0.000017706 0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609712 RMS 0.000144001 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017866232 at pt 287 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.17652 # 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 2.533052 -1.204547 -0.278624 2 6 0 1.462050 -1.377434 0.519864 3 6 0 0.636902 -0.246487 0.976959 4 6 0 0.999132 1.104309 0.471903 5 6 0 2.200734 1.207652 -0.372780 6 6 0 2.919394 0.126439 -0.731306 7 1 0 -1.014771 0.331822 2.213722 8 1 0 3.142503 -2.043039 -0.613838 9 1 0 1.161054 -2.367789 0.862026 10 6 0 -0.400124 -0.458869 1.808127 11 6 0 0.266984 2.199237 0.738716 12 1 0 2.474738 2.209797 -0.703946 13 1 0 3.801478 0.203361 -1.364604 14 1 0 -0.644527 2.188299 1.321477 15 8 0 -2.242081 1.038513 -0.523494 16 16 0 -2.215314 -0.367784 -0.428819 17 8 0 -1.848483 -1.459497 -1.238714 18 1 0 0.513669 3.183930 0.367757 19 1 0 -0.663845 -1.435323 2.186300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436801 2.832867 2.526240 1.472419 0.000000 6 C 1.457979 2.439449 2.875242 2.468066 1.346861 7 H 4.599920 3.453311 2.142906 2.772449 4.218595 8 H 1.089436 2.133597 3.469334 3.959631 3.392938 9 H 2.129928 1.090172 2.188120 3.497696 3.922940 10 C 3.676151 2.443578 1.345871 2.487355 3.781285 11 C 4.213761 3.777387 2.484988 1.343911 2.440913 12 H 3.441227 3.923197 3.498058 2.186810 1.090433 13 H 2.184139 3.394563 3.962300 3.469526 2.134173 14 H 4.916170 4.218377 2.772893 2.144394 3.453649 15 O 5.281398 4.543784 3.491579 3.391254 4.448587 16 S 4.823869 3.929682 3.182147 3.648427 4.688989 17 O 4.492729 3.749527 3.543690 4.196215 4.925412 18 H 4.873852 4.661395 3.486269 2.138070 2.701899 19 H 4.043421 2.701812 2.137237 3.486313 4.662620 6 7 8 9 10 6 C 0.000000 7 H 4.918641 0.000000 8 H 2.184081 5.560395 0.000000 9 H 3.442621 3.721451 2.491943 0.000000 10 C 4.220250 1.080505 4.574464 2.641280 0.000000 11 C 3.673246 2.702920 5.300464 4.655351 2.941802 12 H 2.130458 4.921001 4.305885 5.013215 4.658017 13 H 1.088603 6.001431 2.458498 4.305872 5.306433 14 H 4.600730 2.092770 5.999272 4.922312 2.702603 15 O 5.245559 3.081891 6.204665 5.010377 3.327374 16 S 5.167299 2.985595 5.616665 4.131121 2.882211 17 O 5.050278 3.977840 5.063688 3.780928 3.518841 18 H 4.042735 3.725350 5.932580 5.611149 4.022396 19 H 4.877615 1.801861 4.764282 2.439969 1.079827 11 12 13 14 15 11 C 0.000000 12 H 2.637340 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.081935 3.719222 5.560753 0.000000 15 O 3.039056 4.863419 6.158697 2.697797 0.000000 16 S 3.756932 5.358750 6.115855 3.473394 1.409734 17 O 4.666022 5.695606 5.890925 4.616330 2.628024 18 H 1.080779 2.437883 4.763880 1.800633 3.604344 19 H 4.021439 5.611696 5.935766 3.725444 3.994206 16 17 18 19 16 S 0.000000 17 O 1.407954 0.000000 18 H 4.549346 5.451781 0.000000 19 H 3.222661 3.624179 5.102072 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): 1.4979614 0.6943830 0.6018197 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 330.6078284165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 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) = -0.126168903023E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 0.000007452 -0.000003969 -0.000043949 2 6 -0.000046608 0.000031696 -0.000098776 3 6 0.000084050 0.000077481 -0.000013609 4 6 0.000195118 0.000071155 0.000030689 5 6 0.000278638 0.000016288 0.000157674 6 6 0.000180014 -0.000035455 0.000126678 7 1 0.000019311 0.000012557 0.000006177 8 1 -0.000010278 0.000004412 -0.000007897 9 1 -0.000011817 0.000018618 -0.000022341 10 6 0.000112467 0.000148945 0.000035080 11 6 0.000206280 0.000100055 -0.000029433 12 1 0.000029675 -0.000014641 0.000029243 13 1 0.000015392 -0.000009188 0.000021683 14 1 0.000019398 0.000011899 -0.000014572 15 8 -0.000548683 -0.000194069 0.000081259 16 16 -0.000456388 -0.000255117 -0.000112682 17 8 -0.000100888 0.000000196 -0.000150709 18 1 0.000022981 0.000002892 0.000004114 19 1 0.000003884 0.000016246 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548683 RMS 0.000131427 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020614221 at pt 287 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.44230 # 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 2.533461 -1.205612 -0.280423 2 6 0 1.459907 -1.376215 0.515093 3 6 0 0.640533 -0.242678 0.976260 4 6 0 1.007766 1.107618 0.473326 5 6 0 2.213853 1.208702 -0.365322 6 6 0 2.928504 0.125414 -0.725559 7 1 0 -1.006122 0.340522 2.217065 8 1 0 3.138710 -2.045932 -0.618634 9 1 0 1.152536 -2.366457 0.851876 10 6 0 -0.395057 -0.452079 1.809794 11 6 0 0.276374 2.203784 0.736822 12 1 0 2.494354 2.210891 -0.690824 13 1 0 3.813695 0.200594 -1.354732 14 1 0 -0.638402 2.194152 1.314499 15 8 0 -2.261113 1.033403 -0.520336 16 16 0 -2.223349 -0.372761 -0.430487 17 8 0 -1.851951 -1.459875 -1.244260 18 1 0 0.527207 3.188298 0.368254 19 1 0 -0.661900 -1.427907 2.187296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436856 2.832907 2.526199 1.472479 0.000000 6 C 1.458025 2.439444 2.875151 2.468053 1.346852 7 H 4.599633 3.453287 2.142707 2.772148 4.217902 8 H 1.089427 2.133597 3.469337 3.959568 3.392958 9 H 2.129934 1.090174 2.188163 3.497636 3.922974 10 C 3.676008 2.443597 1.345762 2.487311 3.780970 11 C 4.213455 3.777077 2.484979 1.343854 2.441052 12 H 3.441286 3.923219 3.497974 2.186870 1.090420 13 H 2.184160 3.394538 3.962192 3.469543 2.134176 14 H 4.915576 4.217757 2.772764 2.144294 3.453732 15 O 5.297046 4.552402 3.505387 3.417374 4.481081 16 S 4.831501 3.932863 3.193380 3.667220 4.711054 17 O 4.497274 3.751096 3.553133 4.209525 4.942125 18 H 4.873631 4.661145 3.486275 2.138038 2.702167 19 H 4.043437 2.702036 2.137220 3.486311 4.662351 6 7 8 9 10 6 C 0.000000 7 H 4.917986 0.000000 8 H 2.184116 5.560214 0.000000 9 H 3.442643 3.721731 2.491992 0.000000 10 C 4.219902 1.080503 4.574400 2.641494 0.000000 11 C 3.673142 2.703268 5.300029 4.654890 2.942057 12 H 2.130471 4.920104 4.305919 5.013234 4.657595 13 H 1.088611 6.000662 2.458520 4.305884 5.306015 14 H 4.600471 2.094227 5.998490 4.921446 2.703160 15 O 5.272447 3.090058 6.216917 5.009493 3.334416 16 S 5.184287 2.999991 5.620193 4.125030 2.892715 17 O 5.063096 3.992197 5.063750 3.773940 3.530643 18 H 4.042761 3.725457 5.932205 5.610725 4.022556 19 H 4.877349 1.801865 4.764434 2.440574 1.079793 11 12 13 14 15 11 C 0.000000 12 H 2.637737 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.081952 3.719645 5.560597 0.000000 15 O 3.064161 4.902042 6.188140 2.710563 0.000000 16 S 3.774891 5.385141 6.134237 3.485122 1.409538 17 O 4.677269 5.715871 5.904990 4.622971 2.628291 18 H 1.080754 2.438573 4.764038 1.800653 3.634267 19 H 4.021618 5.611271 5.935396 3.725807 3.993346 16 17 18 19 16 S 0.000000 17 O 1.407828 0.000000 18 H 4.569977 5.464989 0.000000 19 H 3.225561 3.632193 5.102180 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): 1.4981522 0.6903549 0.5981800 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 330.3276048479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 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) = -0.126810360118E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 0.000011998 0.000001105 -0.000037178 2 6 -0.000041760 0.000029069 -0.000097863 3 6 0.000074752 0.000068353 -0.000019637 4 6 0.000176329 0.000064816 0.000019793 5 6 0.000258449 0.000015271 0.000152442 6 6 0.000173745 -0.000034475 0.000128250 7 1 0.000017997 0.000010636 0.000004918 8 1 -0.000008695 0.000005104 -0.000006924 9 1 -0.000010184 0.000019666 -0.000022429 10 6 0.000101129 0.000133356 0.000024210 11 6 0.000176383 0.000084578 -0.000048748 12 1 0.000026467 -0.000015826 0.000028948 13 1 0.000013798 -0.000009130 0.000022864 14 1 0.000018299 0.000009989 -0.000017694 15 8 -0.000492588 -0.000180303 0.000092913 16 16 -0.000421323 -0.000229318 -0.000089582 17 8 -0.000097684 0.000010339 -0.000136710 18 1 0.000019502 0.000001918 0.000002014 19 1 0.000003387 0.000014851 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492588 RMS 0.000120172 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023903862 at pt 287 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70807 # 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 2.534175 -1.206584 -0.282067 2 6 0 1.457750 -1.375012 0.509999 3 6 0 0.644047 -0.238993 0.975191 4 6 0 1.016205 1.110788 0.474360 5 6 0 2.227221 1.209738 -0.357512 6 6 0 2.938104 0.124471 -0.719220 7 1 0 -0.997507 0.348978 2.220172 8 1 0 3.135351 -2.048633 -0.623199 9 1 0 1.143850 -2.365132 0.841070 10 6 0 -0.390099 -0.445490 1.811072 11 6 0 0.285049 2.208022 0.733755 12 1 0 2.514323 2.211964 -0.677042 13 1 0 3.826724 0.197979 -1.343751 14 1 0 -0.633367 2.199567 1.305690 15 8 0 -2.279730 1.028340 -0.516452 16 16 0 -2.231443 -0.377651 -0.431862 17 8 0 -1.855599 -1.459944 -1.249807 18 1 0 0.539930 3.192327 0.367485 19 1 0 -0.660035 -1.420709 2.187853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467694 1.472772 0.000000 4 C 2.871694 2.524963 1.487025 0.000000 5 C 2.436909 2.832948 2.526135 1.472536 0.000000 6 C 1.458071 2.439442 2.875036 2.468025 1.346844 7 H 4.599320 3.453277 2.142519 2.771868 4.217135 8 H 1.089417 2.133599 3.469329 3.959464 3.392974 9 H 2.129947 1.090174 2.188209 3.497541 3.923007 10 C 3.675850 2.443635 1.345658 2.487266 3.780595 11 C 4.213074 3.776696 2.484966 1.343800 2.441202 12 H 3.441347 3.923240 3.497855 2.186931 1.090405 13 H 2.184183 3.394514 3.962054 3.469548 2.134182 14 H 4.914891 4.217050 2.772650 2.144210 3.453834 15 O 5.312580 4.560533 3.518466 3.442629 4.513399 16 S 4.839493 3.935986 3.204290 3.685636 4.733394 17 O 4.502314 3.752654 3.562242 4.222402 4.959114 18 H 4.873331 4.660826 3.486274 2.138005 2.702450 19 H 4.043431 2.702277 2.137202 3.486305 4.662015 6 7 8 9 10 6 C 0.000000 7 H 4.917261 0.000000 8 H 2.184150 5.560019 0.000000 9 H 3.442670 3.722059 2.492053 0.000000 10 C 4.219498 1.080503 4.574335 2.641767 0.000000 11 C 3.673012 2.703780 5.299496 4.654331 2.942373 12 H 2.130491 4.919096 4.305957 5.013249 4.657084 13 H 1.088618 5.999796 2.458548 4.305902 5.305521 14 H 4.600183 2.096080 5.997587 4.920452 2.703870 15 O 5.299423 3.097537 6.229146 5.007935 3.340696 16 S 5.201819 3.013947 5.624169 4.118622 2.902742 17 O 5.076562 4.006154 5.064462 3.766673 3.542004 18 H 4.042760 3.725694 5.931722 5.610201 4.022761 19 H 4.877014 1.801867 4.764584 2.441262 1.079761 11 12 13 14 15 11 C 0.000000 12 H 2.638186 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.081975 3.720125 5.560423 0.000000 15 O 3.087516 4.940616 6.217934 2.720750 0.000000 16 S 3.791715 5.411886 6.153396 3.494995 1.409361 17 O 4.687309 5.736478 5.919995 4.627789 2.628546 18 H 1.080729 2.439339 4.764186 1.800674 3.662603 19 H 4.021850 5.610747 5.934930 3.726301 3.991806 16 17 18 19 16 S 0.000000 17 O 1.407711 0.000000 18 H 4.589576 5.477026 0.000000 19 H 3.228034 3.639837 5.102329 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): 1.4988930 0.6863738 0.5945630 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 330.0591532090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 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) = -0.127399109835E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 0.000016173 0.000005829 -0.000030871 2 6 -0.000036451 0.000026447 -0.000097181 3 6 0.000066551 0.000059845 -0.000024799 4 6 0.000158826 0.000059868 0.000009716 5 6 0.000239167 0.000014684 0.000148275 6 6 0.000167913 -0.000033842 0.000129762 7 1 0.000016823 0.000008881 0.000003810 8 1 -0.000007187 0.000005685 -0.000006072 9 1 -0.000008501 0.000020730 -0.000022562 10 6 0.000091531 0.000118908 0.000015168 11 6 0.000148899 0.000069253 -0.000066940 12 1 0.000023316 -0.000017006 0.000028819 13 1 0.000012006 -0.000009152 0.000024155 14 1 0.000017845 0.000008068 -0.000020922 15 8 -0.000441271 -0.000166681 0.000103228 16 16 -0.000389724 -0.000205693 -0.000069401 17 8 -0.000095222 0.000019624 -0.000123922 18 1 0.000016273 0.000001044 0.000000064 19 1 0.000003034 0.000013507 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441271 RMS 0.000110204 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 8 Maximum DWI gradient std dev = 0.027831506 at pt 287 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.97382 # 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 2.535229 -1.207454 -0.283539 2 6 0 1.455613 -1.373840 0.504583 3 6 0 0.647438 -0.235468 0.973745 4 6 0 1.024393 1.113788 0.474970 5 6 0 2.240794 1.210758 -0.349341 6 6 0 2.948190 0.123625 -0.712257 7 1 0 -0.988939 0.357121 2.223037 8 1 0 3.132492 -2.051118 -0.627511 9 1 0 1.135058 -2.363830 0.829601 10 6 0 -0.385237 -0.439155 1.811973 11 6 0 0.292896 2.211892 0.729407 12 1 0 2.534572 2.213020 -0.662573 13 1 0 3.840571 0.195548 -1.331600 14 1 0 -0.629559 2.204449 1.294878 15 8 0 -2.297824 1.023369 -0.511807 16 16 0 -2.239583 -0.382417 -0.432936 17 8 0 -1.859446 -1.459679 -1.255335 18 1 0 0.551691 3.195964 0.365332 19 1 0 -0.658202 -1.413786 2.188004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467646 1.472804 0.000000 4 C 2.871607 2.524900 1.487065 0.000000 5 C 2.436959 2.832991 2.526045 1.472590 0.000000 6 C 1.458118 2.439444 2.874893 2.467980 1.346838 7 H 4.598976 3.453281 2.142340 2.771604 4.216277 8 H 1.089408 2.133603 3.469308 3.959315 3.392984 9 H 2.129968 1.090171 2.188259 3.497404 3.923038 10 C 3.675673 2.443693 1.345560 2.487220 3.780149 11 C 4.212606 3.776232 2.484949 1.343748 2.441367 12 H 3.441411 3.923259 3.497699 2.186996 1.090389 13 H 2.184208 3.394491 3.961879 3.469541 2.134190 14 H 4.914098 4.216238 2.772551 2.144143 3.453955 15 O 5.327952 4.568145 3.530736 3.466847 4.545389 16 S 4.847869 3.939078 3.214845 3.703574 4.755940 17 O 4.507901 3.754237 3.570988 4.234763 4.976347 18 H 4.872940 4.660426 3.486267 2.137972 2.702752 19 H 4.043401 2.702539 2.137184 3.486293 4.661601 6 7 8 9 10 6 C 0.000000 7 H 4.916447 0.000000 8 H 2.184184 5.559805 0.000000 9 H 3.442704 3.722446 2.492129 0.000000 10 C 4.219028 1.080502 4.574268 2.642106 0.000000 11 C 3.672852 2.704478 5.298848 4.653655 2.942764 12 H 2.130520 4.917949 4.305997 5.013260 4.656467 13 H 1.088624 5.998809 2.458583 4.305927 5.304936 14 H 4.599859 2.098392 5.996537 4.919301 2.704759 15 O 5.326385 3.104261 6.241329 5.005714 3.346180 16 S 5.219874 3.027411 5.628642 4.111958 2.912290 17 O 5.090692 4.019654 5.065906 3.759189 3.552907 18 H 4.042730 3.726075 5.931116 5.609560 4.023020 19 H 4.876598 1.801868 4.764732 2.442053 1.079729 11 12 13 14 15 11 C 0.000000 12 H 2.638697 0.000000 13 H 4.571585 2.494679 0.000000 14 H 1.082005 3.720673 5.560227 0.000000 15 O 3.108862 4.978960 6.247978 2.728034 0.000000 16 S 3.807220 5.438894 6.173322 3.502769 1.409201 17 O 4.695978 5.757384 5.935974 4.630556 2.628790 18 H 1.080705 2.440201 4.764325 1.800697 3.689075 19 H 4.022143 5.610108 5.934351 3.726945 3.989620 16 17 18 19 16 S 0.000000 17 O 1.407600 0.000000 18 H 4.607955 5.487728 0.000000 19 H 3.230141 3.647147 5.102526 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): 1.5002086 0.6824500 0.5909834 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 329.8036509359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 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) = -0.127941860425E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 0.000019974 0.000010189 -0.000024932 2 6 -0.000030702 0.000023840 -0.000096791 3 6 0.000059310 0.000051994 -0.000029247 4 6 0.000142491 0.000056495 0.000000390 5 6 0.000220730 0.000014526 0.000145148 6 6 0.000162598 -0.000033485 0.000131300 7 1 0.000015765 0.000007300 0.000002835 8 1 -0.000005747 0.000006136 -0.000005324 9 1 -0.000006785 0.000021775 -0.000022733 10 6 0.000083429 0.000105574 0.000007610 11 6 0.000123925 0.000053865 -0.000084153 12 1 0.000020218 -0.000018144 0.000028831 13 1 0.000010010 -0.000009235 0.000025574 14 1 0.000018091 0.000006100 -0.000024278 15 8 -0.000394543 -0.000153320 0.000112465 16 16 -0.000361419 -0.000184220 -0.000051712 17 8 -0.000093437 0.000028147 -0.000112333 18 1 0.000013299 0.000000258 -0.000001760 19 1 0.000002792 0.000012204 -0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394543 RMS 0.000101499 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032489084 at pt 287 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.23955 # 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 2.536656 -1.208213 -0.284820 2 6 0 1.453533 -1.372714 0.498853 3 6 0 0.650696 -0.232141 0.971915 4 6 0 1.032265 1.116586 0.475120 5 6 0 2.254511 1.211760 -0.340806 6 6 0 2.958744 0.122892 -0.704649 7 1 0 -0.980440 0.364879 2.225650 8 1 0 3.130202 -2.053359 -0.631543 9 1 0 1.126235 -2.362569 0.817482 10 6 0 -0.380465 -0.433134 1.812504 11 6 0 0.299806 2.215333 0.723685 12 1 0 2.554999 2.214062 -0.647411 13 1 0 3.855215 0.193335 -1.318237 14 1 0 -0.627097 2.208700 1.281920 15 8 0 -2.315276 1.018540 -0.506380 16 16 0 -2.247743 -0.387021 -0.433695 17 8 0 -1.863505 -1.459056 -1.260825 18 1 0 0.562346 3.199153 0.361686 19 1 0 -0.656352 -1.407199 2.187781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467579 1.472835 0.000000 4 C 2.871479 2.524806 1.487099 0.000000 5 C 2.437008 2.833037 2.525927 1.472643 0.000000 6 C 1.458168 2.439450 2.874718 2.467915 1.346834 7 H 4.598591 3.453300 2.142169 2.771354 4.215307 8 H 1.089398 2.133610 3.469275 3.959116 3.392988 9 H 2.129999 1.090166 2.188313 3.497222 3.923069 10 C 3.675474 2.443776 1.345466 2.487174 3.779618 11 C 4.212035 3.775674 2.484928 1.343698 2.441550 12 H 3.441479 3.923278 3.497499 2.187064 1.090371 13 H 2.184236 3.394466 3.961663 3.469520 2.134201 14 H 4.913176 4.215299 2.772465 2.144090 3.454098 15 O 5.343103 4.575206 3.542110 3.489840 4.576865 16 S 4.856644 3.942167 3.225007 3.720918 4.778600 17 O 4.514080 3.755884 3.579337 4.246519 4.993771 18 H 4.872447 4.659936 3.486254 2.137938 2.703081 19 H 4.043346 2.702829 2.137163 3.486276 4.661096 6 7 8 9 10 6 C 0.000000 7 H 4.915525 0.000000 8 H 2.184219 5.559569 0.000000 9 H 3.442745 3.722901 2.492221 0.000000 10 C 4.218476 1.080502 4.574197 2.642524 0.000000 11 C 3.672655 2.705385 5.298067 4.652845 2.943241 12 H 2.130559 4.916634 4.306042 5.013266 4.655726 13 H 1.088629 5.997677 2.458623 4.305958 5.304242 14 H 4.599490 2.101227 5.995314 4.917965 2.705852 15 O 5.353203 3.110152 6.253436 5.002850 3.350832 16 S 5.238409 3.040317 5.633659 4.105114 2.921346 17 O 5.105485 4.032624 5.068165 3.751565 3.563324 18 H 4.042670 3.726616 5.930369 5.608786 4.023341 19 H 4.876090 1.801867 4.764882 2.442963 1.079699 11 12 13 14 15 11 C 0.000000 12 H 2.639281 0.000000 13 H 4.571526 2.494776 0.000000 14 H 1.082044 3.721301 5.560003 0.000000 15 O 3.127942 5.016846 6.278139 2.732114 0.000000 16 S 3.821227 5.466044 6.193975 3.508218 1.409058 17 O 4.703119 5.778517 5.952936 4.631058 2.629025 18 H 1.080682 2.441178 4.764459 1.800723 3.713398 19 H 4.022505 5.609334 5.933642 3.727756 3.986820 16 17 18 19 16 S 0.000000 17 O 1.407496 0.000000 18 H 4.624919 5.496928 0.000000 19 H 3.231938 3.654147 5.102776 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): 1.5021195 0.6785972 0.5874590 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 329.5624234964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000502 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000077 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) = -0.128445193785E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 0.000023432 0.000014140 -0.000019227 2 6 -0.000024571 0.000021270 -0.000096734 3 6 0.000052938 0.000044842 -0.000033132 4 6 0.000127168 0.000054810 -0.000008244 5 6 0.000203093 0.000014765 0.000142998 6 6 0.000157840 -0.000033264 0.000132911 7 1 0.000014799 0.000005905 0.000001970 8 1 -0.000004372 0.000006447 -0.000004660 9 1 -0.000005059 0.000022740 -0.000022928 10 6 0.000076567 0.000093312 0.000001224 11 6 0.000101557 0.000038233 -0.000100494 12 1 0.000017194 -0.000019184 0.000028949 13 1 0.000007818 -0.000009355 0.000027118 14 1 0.000019063 0.000004068 -0.000027747 15 8 -0.000352179 -0.000140331 0.000120861 16 16 -0.000336264 -0.000164843 -0.000036139 17 8 -0.000092258 0.000035969 -0.000101941 18 1 0.000010596 -0.000000461 -0.000003479 19 1 0.000002638 0.000010937 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352179 RMS 0.000094033 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037922148 at pt 382 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.50527 # 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 2.538485 -1.208850 -0.285889 2 6 0 1.451551 -1.371651 0.492831 3 6 0 0.653809 -0.229051 0.969701 4 6 0 1.039756 1.119151 0.474782 5 6 0 2.268291 1.212744 -0.331922 6 6 0 2.969731 0.122287 -0.696389 7 1 0 -0.972047 0.372176 2.227992 8 1 0 3.128550 -2.055328 -0.635260 9 1 0 1.117470 -2.361369 0.804748 10 6 0 -0.375785 -0.427487 1.812669 11 6 0 0.305684 2.218284 0.716519 12 1 0 2.575475 2.215096 -0.631581 13 1 0 3.870611 0.191373 -1.303647 14 1 0 -0.626069 2.212227 1.266721 15 8 0 -2.331958 1.013906 -0.500159 16 16 0 -2.255894 -0.391421 -0.434132 17 8 0 -1.867783 -1.458057 -1.266252 18 1 0 0.571762 3.201844 0.356465 19 1 0 -0.654450 -1.401011 2.187212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467491 1.472865 0.000000 4 C 2.871306 2.524678 1.487128 0.000000 5 C 2.437056 2.833087 2.525777 1.472695 0.000000 6 C 1.458221 2.439460 2.874507 2.467830 1.346830 7 H 4.598160 3.453338 2.142003 2.771114 4.214203 8 H 1.089387 2.133619 3.469226 3.958860 3.392987 9 H 2.130041 1.090158 2.188371 3.496990 3.923098 10 C 3.675247 2.443885 1.345376 2.487124 3.778990 11 C 4.211350 3.775008 2.484903 1.343649 2.441754 12 H 3.441551 3.923297 3.497250 2.187137 1.090351 13 H 2.184266 3.394440 3.961399 3.469484 2.134216 14 H 4.912104 4.214213 2.772390 2.144051 3.454265 15 O 5.357963 4.581687 3.552497 3.511415 4.607616 16 S 4.865822 3.945283 3.234731 3.737547 4.801254 17 O 4.520886 3.757635 3.587251 4.257579 5.011313 18 H 4.871842 4.659344 3.486235 2.137903 2.703443 19 H 4.043264 2.703152 2.137139 3.486254 4.660490 6 7 8 9 10 6 C 0.000000 7 H 4.914475 0.000000 8 H 2.184254 5.559306 0.000000 9 H 3.442794 3.723435 2.492334 0.000000 10 C 4.217831 1.080501 4.574122 2.643031 0.000000 11 C 3.672419 2.706523 5.297135 4.651882 2.943816 12 H 2.130607 4.915122 4.306092 5.013267 4.654840 13 H 1.088632 5.996374 2.458671 4.305997 5.303422 14 H 4.599068 2.104645 5.993891 4.916414 2.707174 15 O 5.379721 3.115122 6.265429 4.999381 3.354609 16 S 5.257359 3.052581 5.639262 4.098182 2.929885 17 O 5.120915 4.044977 5.071314 3.743895 3.573218 18 H 4.042577 3.727329 5.929464 5.607860 4.023732 19 H 4.875477 1.801866 4.765036 2.444011 1.079669 11 12 13 14 15 11 C 0.000000 12 H 2.639949 0.000000 13 H 4.571448 2.494895 0.000000 14 H 1.082092 3.722021 5.559746 0.000000 15 O 3.144517 5.054011 6.308249 2.732745 0.000000 16 S 3.833568 5.493181 6.215284 3.511155 1.408932 17 O 4.708591 5.799776 5.970861 4.629124 2.629251 18 H 1.080660 2.442288 4.764589 1.800752 3.735300 19 H 4.022946 5.608407 5.932786 3.728753 3.983443 16 17 18 19 16 S 0.000000 17 O 1.407397 0.000000 18 H 4.640284 5.504478 0.000000 19 H 3.233471 3.660853 5.103088 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): 1.5046388 0.6748315 0.5840097 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 329.3368558385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000072 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) = -0.128915503212E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 0.000026565 0.000017643 -0.000013683 2 6 -0.000018096 0.000018755 -0.000096979 3 6 0.000047330 0.000038414 -0.000036581 4 6 0.000112718 0.000054847 -0.000016207 5 6 0.000186274 0.000015346 0.000141703 6 6 0.000153628 -0.000033034 0.000134607 7 1 0.000013897 0.000004707 0.000001206 8 1 -0.000003063 0.000006606 -0.000004052 9 1 -0.000003354 0.000023554 -0.000023115 10 6 0.000070704 0.000082077 -0.000004282 11 6 0.000081878 0.000022257 -0.000116023 12 1 0.000014279 -0.000020058 0.000029127 13 1 0.000005467 -0.000009477 0.000028756 14 1 0.000020711 0.000001960 -0.000031291 15 8 -0.000313915 -0.000127850 0.000128632 16 16 -0.000314115 -0.000147452 -0.000022363 17 8 -0.000091626 0.000043137 -0.000092728 18 1 0.000008174 -0.000001135 -0.000005107 19 1 0.000002543 0.000009704 -0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314115 RMS 0.000087775 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044287531 at pt 50 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.77098 # 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 2.540738 -1.209357 -0.286722 2 6 0 1.449711 -1.370666 0.486550 3 6 0 0.656767 -0.226235 0.967110 4 6 0 1.046802 1.121455 0.473933 5 6 0 2.282038 1.213709 -0.322722 6 6 0 2.981094 0.121825 -0.687489 7 1 0 -0.963811 0.378943 2.230032 8 1 0 3.127600 -2.056999 -0.638622 9 1 0 1.108862 -2.360247 0.791463 10 6 0 -0.371209 -0.422272 1.812469 11 6 0 0.310461 2.220696 0.707879 12 1 0 2.595841 2.216125 -0.615138 13 1 0 3.886677 0.189694 -1.287852 14 1 0 -0.626520 2.214945 1.249251 15 8 0 -2.347743 1.009516 -0.493152 16 16 0 -2.264000 -0.395581 -0.434243 17 8 0 -1.872281 -1.456670 -1.271590 18 1 0 0.579833 3.203992 0.349625 19 1 0 -0.652470 -1.395283 2.186320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467381 1.472895 0.000000 4 C 2.871085 2.524513 1.487152 0.000000 5 C 2.437104 2.833141 2.525591 1.472745 0.000000 6 C 1.458277 2.439474 2.874254 2.467721 1.346828 7 H 4.597675 3.453396 2.141842 2.770880 4.212947 8 H 1.089375 2.133631 3.469162 3.958544 3.392979 9 H 2.130094 1.090146 2.188435 3.496702 3.923126 10 C 3.674989 2.444025 1.345287 2.487072 3.778253 11 C 4.210538 3.774223 2.484874 1.343599 2.441982 12 H 3.441630 3.923315 3.496947 2.187213 1.090328 13 H 2.184298 3.394412 3.961082 3.469432 2.134233 14 H 4.910863 4.212962 2.772325 2.144025 3.454458 15 O 5.372454 4.587563 3.561815 3.531391 4.637414 16 S 4.875397 3.948455 3.243971 3.753344 4.823765 17 O 4.528341 3.759533 3.594695 4.267860 5.028881 18 H 4.871113 4.658641 3.486211 2.137866 2.703845 19 H 4.043153 2.703514 2.137112 3.486225 4.659772 6 7 8 9 10 6 C 0.000000 7 H 4.913279 0.000000 8 H 2.184291 5.559014 0.000000 9 H 3.442852 3.724059 2.492470 0.000000 10 C 4.217080 1.080500 4.574040 2.643636 0.000000 11 C 3.672137 2.707909 5.296037 4.650749 2.944498 12 H 2.130668 4.913385 4.306147 5.013263 4.653794 13 H 1.088634 5.994878 2.458725 4.306043 5.302460 14 H 4.598586 2.108696 5.992244 4.914621 2.708747 15 O 5.405762 3.119074 6.277266 4.995363 3.357467 16 S 5.276632 3.064105 5.645479 4.091267 2.937870 17 O 5.136932 4.056618 5.075417 3.736289 3.582543 18 H 4.042451 3.728226 5.928388 5.606768 4.024200 19 H 4.874749 1.801866 4.765196 2.445214 1.079640 11 12 13 14 15 11 C 0.000000 12 H 2.640712 0.000000 13 H 4.571349 2.495040 0.000000 14 H 1.082151 3.722843 5.559450 0.000000 15 O 3.158399 5.090168 6.338111 2.729769 0.000000 16 S 3.844112 5.520125 6.237149 3.511458 1.408822 17 O 4.712290 5.821037 5.989689 4.624642 2.629468 18 H 1.080638 2.443551 4.764719 1.800786 3.754557 19 H 4.023472 5.607313 5.931769 3.729949 3.979520 16 17 18 19 16 S 0.000000 17 O 1.407304 0.000000 18 H 4.653897 5.510260 0.000000 19 H 3.234777 3.667268 5.103465 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): 1.5077683 0.6711704 0.5806564 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 329.1282456776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000475 0.000180 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 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) = -0.129358881171E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 0.000029430 0.000020630 -0.000008221 2 6 -0.000011384 0.000016338 -0.000097461 3 6 0.000042428 0.000032716 -0.000039718 4 6 0.000099027 0.000056446 -0.000023542 5 6 0.000170300 0.000016169 0.000141074 6 6 0.000149961 -0.000032595 0.000136405 7 1 0.000013020 0.000003708 0.000000518 8 1 -0.000001825 0.000006613 -0.000003482 9 1 -0.000001710 0.000024136 -0.000023262 10 6 0.000065596 0.000071802 -0.000009171 11 6 0.000064904 0.000005988 -0.000130736 12 1 0.000011516 -0.000020692 0.000029299 13 1 0.000003019 -0.000009558 0.000030434 14 1 0.000022936 -0.000000208 -0.000034802 15 8 -0.000279453 -0.000116063 0.000135947 16 16 -0.000294823 -0.000131868 -0.000010123 17 8 -0.000091478 0.000049716 -0.000084646 18 1 0.000006037 -0.000001790 -0.000006659 19 1 0.000002497 0.000008513 -0.000001855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294823 RMS 0.000082678 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051101214 at pt 101 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.03668 # 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 2.543430 -1.209727 -0.287296 2 6 0 1.448055 -1.369773 0.480059 3 6 0 0.659558 -0.223723 0.964153 4 6 0 1.053351 1.123477 0.472566 5 6 0 2.295645 1.214656 -0.313255 6 6 0 2.992760 0.121519 -0.677983 7 1 0 -0.955795 0.385121 2.231728 8 1 0 3.127405 -2.058352 -0.641585 9 1 0 1.100519 -2.359219 0.777717 10 6 0 -0.366759 -0.417536 1.811899 11 6 0 0.314104 2.222527 0.697784 12 1 0 2.615927 2.217153 -0.598173 13 1 0 3.903306 0.188323 -1.270913 14 1 0 -0.628433 2.216790 1.229565 15 8 0 -2.362518 1.005413 -0.485385 16 16 0 -2.272025 -0.399468 -0.434030 17 8 0 -1.876993 -1.454892 -1.276814 18 1 0 0.586495 3.205565 0.341171 19 1 0 -0.650403 -1.390066 2.185122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467247 1.472924 0.000000 4 C 2.870814 2.524310 1.487171 0.000000 5 C 2.437151 2.833201 2.525368 1.472794 0.000000 6 C 1.458338 2.439492 2.873958 2.467588 1.346827 7 H 4.597130 3.453476 2.141683 2.770648 4.211524 8 H 1.089363 2.133645 3.469082 3.958165 3.392964 9 H 2.130159 1.090131 2.188504 3.496357 3.923153 10 C 3.674696 2.444198 1.345200 2.487016 3.777396 11 C 4.209590 3.773310 2.484840 1.343548 2.442235 12 H 3.441716 3.923333 3.496586 2.187293 1.090302 13 H 2.184333 3.394381 3.960707 3.469362 2.134254 14 H 4.909441 4.211531 2.772268 2.144010 3.454678 15 O 5.386503 4.592827 3.569996 3.549615 4.666036 16 S 4.885352 3.951714 3.252688 3.768210 4.845987 17 O 4.536451 3.761621 3.601638 4.277293 5.046369 18 H 4.870254 4.657820 3.486181 2.137828 2.704290 19 H 4.043011 2.703918 2.137082 3.486191 4.658933 6 7 8 9 10 6 C 0.000000 7 H 4.911923 0.000000 8 H 2.184329 5.558688 0.000000 9 H 3.442920 3.724779 2.492631 0.000000 10 C 4.216213 1.080500 4.573952 2.644346 0.000000 11 C 3.671807 2.709556 5.294762 4.649434 2.945295 12 H 2.130741 4.911403 4.306209 5.013254 4.652574 13 H 1.088634 5.993170 2.458785 4.306097 5.301344 14 H 4.598036 2.113412 5.990356 4.912566 2.710583 15 O 5.431147 3.121912 6.288904 4.990871 3.359367 16 S 5.296121 3.074785 5.652329 4.084484 2.945261 17 O 5.153461 4.067447 5.080520 3.728872 3.591248 18 H 4.042292 3.729313 5.927129 5.605498 4.024748 19 H 4.873899 1.801868 4.765365 2.446583 1.079613 11 12 13 14 15 11 C 0.000000 12 H 2.641575 0.000000 13 H 4.571228 2.495210 0.000000 14 H 1.082220 3.723774 5.559112 0.000000 15 O 3.169473 5.125031 6.367514 2.723148 0.000000 16 S 3.852781 5.546685 6.259439 3.509095 1.408729 17 O 4.714165 5.842156 6.009329 4.617584 2.629676 18 H 1.080617 2.444978 4.764850 1.800825 3.771013 19 H 4.024087 5.606038 5.930577 3.731352 3.975080 16 17 18 19 16 S 0.000000 17 O 1.407216 0.000000 18 H 4.665655 5.514209 0.000000 19 H 3.235877 3.673380 5.103910 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): 1.5114970 0.6676306 0.5774183 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 328.9376277372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 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) = -0.129780969140E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 0.000032083 0.000023045 -0.000002784 2 6 -0.000004503 0.000014047 -0.000098049 3 6 0.000038161 0.000027745 -0.000042651 4 6 0.000086066 0.000059278 -0.000030267 5 6 0.000155259 0.000017106 0.000140858 6 6 0.000146766 -0.000031766 0.000138252 7 1 0.000012141 0.000002911 -0.000000101 8 1 -0.000000665 0.000006473 -0.000002924 9 1 -0.000000167 0.000024410 -0.000023327 10 6 0.000061010 0.000062403 -0.000013685 11 6 0.000050562 -0.000010343 -0.000144563 12 1 0.000008968 -0.000021020 0.000029403 13 1 0.000000565 -0.000009554 0.000032074 14 1 0.000025536 -0.000002393 -0.000038146 15 8 -0.000248494 -0.000105104 0.000142900 16 16 -0.000278207 -0.000117868 0.000000855 17 8 -0.000091746 0.000055697 -0.000077669 18 1 0.000004190 -0.000002441 -0.000008125 19 1 0.000002473 0.000007373 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278207 RMS 0.000078666 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058132597 at pt 101 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.30237 # 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 2.546566 -1.209956 -0.287590 2 6 0 1.446628 -1.368979 0.473416 3 6 0 0.662173 -0.221534 0.960850 4 6 0 1.059367 1.125205 0.470687 5 6 0 2.309008 1.215585 -0.303583 6 6 0 3.004645 0.121377 -0.667923 7 1 0 -0.948074 0.390671 2.233027 8 1 0 3.128004 -2.059374 -0.644103 9 1 0 1.092548 -2.358296 0.763626 10 6 0 -0.362464 -0.413313 1.810950 11 6 0 0.316625 2.223759 0.686301 12 1 0 2.635558 2.218186 -0.580803 13 1 0 3.920365 0.187279 -1.252929 14 1 0 -0.631731 2.217729 1.207797 15 8 0 -2.376197 1.001629 -0.476903 16 16 0 -2.279936 -0.403059 -0.433502 17 8 0 -1.881905 -1.452732 -1.281902 18 1 0 0.591743 3.206550 0.331166 19 1 0 -0.648256 -1.385396 2.183622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467087 1.472953 0.000000 4 C 2.870491 2.524070 1.487187 0.000000 5 C 2.437199 2.833266 2.525107 1.472842 0.000000 6 C 1.458402 2.439515 2.873615 2.467429 1.346828 7 H 4.596524 3.453577 2.141524 2.770416 4.209923 8 H 1.089349 2.133664 3.468984 3.957721 3.392944 9 H 2.130237 1.090111 2.188578 3.495953 3.923179 10 C 3.674367 2.444403 1.345114 2.486955 3.776416 11 C 4.208503 3.772266 2.484801 1.343494 2.442513 12 H 3.441809 3.923351 3.496166 2.187377 1.090273 13 H 2.184369 3.394346 3.960273 3.469274 2.134278 14 H 4.907829 4.209912 2.772214 2.144004 3.454925 15 O 5.400051 4.597486 3.577004 3.565992 4.693289 16 S 4.895661 3.955095 3.260855 3.782075 4.867781 17 O 4.545212 3.763946 3.608063 4.285838 5.063672 18 H 4.869262 4.656879 3.486146 2.137788 2.704782 19 H 4.042840 2.704369 2.137047 3.486150 4.657972 6 7 8 9 10 6 C 0.000000 7 H 4.910399 0.000000 8 H 2.184368 5.558328 0.000000 9 H 3.442996 3.725600 2.492817 0.000000 10 C 4.215226 1.080499 4.573857 2.645167 0.000000 11 C 3.671428 2.711464 5.293303 4.647930 2.946208 12 H 2.130827 4.909162 4.306278 5.013238 4.651173 13 H 1.088632 5.991240 2.458853 4.306158 5.300065 14 H 4.597417 2.118799 5.988218 4.910237 2.712688 15 O 5.455712 3.123544 6.300312 4.986000 3.360276 16 S 5.315710 3.084516 5.659818 4.077954 2.952011 17 O 5.170412 4.077364 5.086648 3.721774 3.599282 18 H 4.042099 3.730588 5.925683 5.604046 4.025379 19 H 4.872921 1.801873 4.765544 2.448126 1.079587 11 12 13 14 15 11 C 0.000000 12 H 2.642543 0.000000 13 H 4.571083 2.495409 0.000000 14 H 1.082300 3.724818 5.558730 0.000000 15 O 3.177725 5.158343 6.396255 2.712983 0.000000 16 S 3.859567 5.572675 6.282013 3.504136 1.408651 17 O 4.714227 5.862990 6.029662 4.608016 2.629873 18 H 1.080597 2.446575 4.764984 1.800871 3.784617 19 H 4.024794 5.604577 5.929206 3.732964 3.970146 16 17 18 19 16 S 0.000000 17 O 1.407133 0.000000 18 H 4.675525 5.516324 0.000000 19 H 3.236773 3.679168 5.104425 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): 1.5158004 0.6642254 0.5743111 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 328.7655843710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 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) = -0.130186785543E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 0.000034606 0.000024862 0.000002644 2 6 0.000002439 0.000011919 -0.000098579 3 6 0.000034491 0.000023451 -0.000045469 4 6 0.000073862 0.000062851 -0.000036420 5 6 0.000141255 0.000018015 0.000140756 6 6 0.000143952 -0.000030406 0.000140078 7 1 0.000011233 0.000002311 -0.000000667 8 1 0.000000410 0.000006210 -0.000002352 9 1 0.000001241 0.000024328 -0.000023271 10 6 0.000056716 0.000053789 -0.000018032 11 6 0.000038708 -0.000026332 -0.000157338 12 1 0.000006692 -0.000021001 0.000029382 13 1 -0.000001789 -0.000009430 0.000033594 14 1 0.000028278 -0.000004524 -0.000041152 15 8 -0.000220747 -0.000095192 0.000149510 16 16 -0.000264031 -0.000105194 0.000010727 17 8 -0.000092390 0.000061149 -0.000071672 18 1 0.000002622 -0.000003102 -0.000009497 19 1 0.000002452 0.000006296 -0.000002243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264031 RMS 0.000075622 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064853975 at pt 101 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.56807 # 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 2.550143 -1.210043 -0.287584 2 6 0 1.445467 -1.368289 0.466687 3 6 0 0.664611 -0.219676 0.957226 4 6 0 1.064835 1.126635 0.468315 5 6 0 2.322030 1.216499 -0.293778 6 6 0 3.016663 0.121405 -0.657376 7 1 0 -0.940726 0.395574 2.233864 8 1 0 3.129420 -2.060062 -0.646132 9 1 0 1.085049 -2.357484 0.749319 10 6 0 -0.358360 -0.409618 1.809608 11 6 0 0.318085 2.224390 0.673547 12 1 0 2.654579 2.219228 -0.563167 13 1 0 3.937716 0.186570 -1.234025 14 1 0 -0.636276 2.217758 1.184158 15 8 0 -2.388738 0.998178 -0.467771 16 16 0 -2.287706 -0.406345 -0.432675 17 8 0 -1.887005 -1.450208 -1.286838 18 1 0 0.595627 3.206952 0.319726 19 1 0 -0.646056 -1.381290 2.181814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437248 2.833337 2.524807 1.472889 0.000000 6 C 1.458471 2.439541 2.873226 2.467246 1.346830 7 H 4.595854 3.453700 2.141365 2.770179 4.208144 8 H 1.089335 2.133685 3.468870 3.957214 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923205 10 C 3.674001 2.444643 1.345028 2.486890 3.775312 11 C 4.207278 3.771091 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495686 2.187464 1.090240 13 H 2.184407 3.394306 3.959777 3.469168 2.134306 14 H 4.906028 4.208105 2.772163 2.144006 3.455198 15 O 5.413064 4.601577 3.582838 3.580493 4.719033 16 S 4.906299 3.958632 3.268463 3.794910 4.889027 17 O 4.554610 3.766554 3.613970 4.293489 5.080696 18 H 4.868141 4.655819 3.486107 2.137745 2.705320 19 H 4.042640 2.704866 2.137010 3.486103 4.656887 6 7 8 9 10 6 C 0.000000 7 H 4.908703 0.000000 8 H 2.184408 5.557933 0.000000 9 H 3.443082 3.726522 2.493029 0.000000 10 C 4.214116 1.080499 4.573754 2.646096 0.000000 11 C 3.670999 2.713626 5.291662 4.646241 2.947238 12 H 2.130926 4.906660 4.306354 5.013217 4.649590 13 H 1.088627 5.989085 2.458926 4.306225 5.298623 14 H 4.596728 2.124835 5.985831 4.907635 2.715056 15 O 5.479329 3.123893 6.311475 4.980861 3.360176 16 S 5.335292 3.093197 5.667945 4.071797 2.958078 17 O 5.187692 4.086283 5.093814 3.715129 3.606600 18 H 4.041874 3.732044 5.924055 5.602413 4.026092 19 H 4.871817 1.801884 4.765734 2.449841 1.079561 11 12 13 14 15 11 C 0.000000 12 H 2.643614 0.000000 13 H 4.570916 2.495634 0.000000 14 H 1.082392 3.725973 5.558304 0.000000 15 O 3.183252 5.189905 6.424164 2.699512 0.000000 16 S 3.864537 5.597932 6.304728 3.496754 1.408590 17 O 4.712558 5.883405 6.050554 4.596099 2.630058 18 H 1.080576 2.448342 4.765124 1.800926 3.795427 19 H 4.025589 5.602931 5.927656 3.734777 3.964733 16 17 18 19 16 S 0.000000 17 O 1.407056 0.000000 18 H 4.683549 5.516670 0.000000 19 H 3.237451 3.684596 5.105008 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): 1.5206427 0.6609627 0.5713443 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 328.6121099762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 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) = -0.130580552854E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 0.000037074 0.000026091 0.000008080 2 6 0.000009353 0.000009992 -0.000098870 3 6 0.000031387 0.000019755 -0.000048240 4 6 0.000062545 0.000066560 -0.000042040 5 6 0.000128379 0.000018758 0.000140459 6 6 0.000141418 -0.000028436 0.000141813 7 1 0.000010276 0.000001875 -0.000001198 8 1 0.000001392 0.000005853 -0.000001754 9 1 0.000002488 0.000023876 -0.000023073 10 6 0.000052509 0.000045873 -0.000022387 11 6 0.000029129 -0.000041446 -0.000168825 12 1 0.000004715 -0.000020630 0.000029176 13 1 -0.000003955 -0.000009165 0.000034904 14 1 0.000030896 -0.000006517 -0.000043642 15 8 -0.000195963 -0.000086457 0.000155696 16 16 -0.000252045 -0.000093603 0.000019651 17 8 -0.000093346 0.000066074 -0.000066550 18 1 0.000001324 -0.000003757 -0.000010753 19 1 0.000002424 0.000005304 -0.000002448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252045 RMS 0.000073396 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070786566 at pt 101 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.83378 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.557676 -1.160301 -0.210919 2 6 0 1.468734 -1.391594 0.562190 3 6 0 0.531069 -0.325795 0.897276 4 6 0 0.802477 1.003840 0.370079 5 6 0 1.974567 1.182713 -0.477541 6 6 0 2.819882 0.158260 -0.745800 7 1 0 -1.201887 0.136206 2.108536 8 1 0 3.261500 -1.956149 -0.455287 9 1 0 1.256553 -2.383555 0.959746 10 6 0 -0.648596 -0.611910 1.552089 11 6 0 -0.104900 2.022185 0.533008 12 1 0 2.148630 2.180993 -0.879927 13 1 0 3.703209 0.290611 -1.366621 14 1 0 -0.842530 2.051446 1.328612 15 8 0 -1.709568 1.146800 -0.421210 16 16 0 -2.019291 -0.269527 -0.262508 17 8 0 -1.773827 -1.369968 -1.138067 18 1 0 -0.040102 2.944976 -0.031462 19 1 0 -0.876706 -1.619285 1.877568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355355 0.000000 3 C 2.455938 1.458570 0.000000 4 C 2.846365 2.493775 1.455861 0.000000 5 C 2.429160 2.822049 2.499881 1.457481 0.000000 6 C 1.446877 2.436900 2.858789 2.455630 1.355000 7 H 4.603815 3.443483 2.164192 2.791504 4.227626 8 H 1.090164 2.137286 3.455826 3.935678 3.392513 9 H 2.135352 1.089523 2.182798 3.468190 3.911471 10 C 3.699880 2.463919 1.379221 2.472531 3.771081 11 C 4.215561 3.759130 2.459707 1.373646 2.459696 12 H 3.432075 3.912203 3.472599 2.181818 1.090310 13 H 2.180146 3.397499 3.945587 3.455296 2.138811 14 H 4.924112 4.217093 2.779227 2.173088 3.457300 15 O 4.855544 4.184749 2.987875 2.637602 3.684740 16 S 4.663128 3.755727 2.802249 3.159747 4.255131 17 O 4.434578 3.661359 3.247378 3.814029 4.582895 18 H 4.861476 4.629778 3.447714 2.153876 2.713567 19 H 4.045667 2.698732 2.148468 3.460197 4.639772 6 7 8 9 10 6 C 0.000000 7 H 4.931768 0.000000 8 H 2.179483 5.556344 0.000000 9 H 3.437108 3.703085 2.490945 0.000000 10 C 4.231288 1.084177 4.596237 2.668181 0.000000 11 C 3.696474 2.691204 5.304386 4.631005 2.876210 12 H 2.135420 4.933358 4.305199 5.001530 4.641064 13 H 1.087751 6.013361 2.464460 4.306887 5.317106 14 H 4.615257 2.098943 6.007177 4.920513 2.679742 15 O 4.647418 2.771039 5.860117 4.813349 2.848268 16 S 4.882025 2.540594 5.546946 4.085851 2.299738 17 O 4.857110 3.624377 5.115107 3.822485 3.012928 18 H 4.056547 3.717327 5.924629 5.572886 3.940728 19 H 4.868931 1.800232 4.762399 2.444852 1.082947 11 12 13 14 15 11 C 0.000000 12 H 2.664583 0.000000 13 H 4.594413 2.495422 0.000000 14 H 1.085329 3.720411 5.570329 0.000000 15 O 2.061987 4.020655 5.561026 2.152212 0.000000 16 S 3.090255 4.874199 5.854897 3.050138 1.458456 17 O 4.133341 5.297323 5.727799 4.319478 2.617658 18 H 1.083683 2.468624 4.779192 1.814411 2.484444 19 H 3.957755 5.585565 5.928581 3.711709 3.691783 16 17 18 19 16 S 0.000000 17 O 1.427525 0.000000 18 H 3.782010 4.780075 0.000000 19 H 2.776197 3.156111 5.017646 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): 1.6664559 0.8141606 0.6910056 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 341.4334207638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.018726 -0.009110 -0.006770 Rot= 0.999990 0.002505 -0.001693 -0.003146 Ang= 0.50 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) = -0.558494167723E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.01D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-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 0.000152811 0.000242788 -0.000066409 2 6 -0.000208351 0.000175537 0.000194375 3 6 0.000364906 0.000155590 -0.000579006 4 6 0.000194496 -0.000804452 -0.000286393 5 6 -0.000418967 0.000047134 0.000209646 6 6 0.000029970 -0.000201452 0.000127631 7 1 0.000097071 -0.000091338 0.000040471 8 1 -0.000001785 0.000005655 0.000007729 9 1 -0.000001830 0.000008377 0.000004930 10 6 -0.001623015 0.000020182 -0.001427757 11 6 -0.002489157 -0.000887079 -0.001328202 12 1 -0.000022924 -0.000003844 0.000006935 13 1 -0.000004017 0.000014380 0.000013592 14 1 0.000195295 0.000063989 0.000018232 15 8 0.002444554 0.001334748 0.001153967 16 16 0.001212635 -0.000266866 0.001966048 17 8 0.000264992 0.000302485 0.000129412 18 1 -0.000145300 -0.000109592 -0.000110045 19 1 -0.000041384 -0.000006243 -0.000075155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489157 RMS 0.000724849 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 = 0.000005627 at pt 30 Maximum DWI gradient std dev = 0.097296098 at pt 33 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 2.558333 -1.158943 -0.210980 2 6 0 1.467977 -1.390310 0.563227 3 6 0 0.531921 -0.325203 0.893710 4 6 0 0.801706 0.999412 0.367913 5 6 0 1.972108 1.182523 -0.476255 6 6 0 2.819854 0.157617 -0.744819 7 1 0 -1.198113 0.134039 2.113747 8 1 0 3.261328 -1.955846 -0.454526 9 1 0 1.256325 -2.382414 0.960445 10 6 0 -0.660295 -0.611652 1.538708 11 6 0 -0.122975 2.012989 0.521235 12 1 0 2.146418 2.180699 -0.878578 13 1 0 3.703042 0.292252 -1.365223 14 1 0 -0.837443 2.053350 1.338022 15 8 0 -1.693961 1.153488 -0.413326 16 16 0 -2.015204 -0.269370 -0.256130 17 8 0 -1.772089 -1.368092 -1.137333 18 1 0 -0.060665 2.932417 -0.049756 19 1 0 -0.882842 -1.619620 1.867038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357131 0.000000 3 C 2.453937 1.455978 0.000000 4 C 2.842420 2.488541 1.450466 0.000000 5 C 2.428269 2.820309 2.494830 1.454644 0.000000 6 C 1.444544 2.436111 2.855263 2.453510 1.356920 7 H 4.602939 3.440318 2.166198 2.792147 4.225841 8 H 1.090217 2.138168 3.453462 3.931882 3.392922 9 H 2.136433 1.089426 2.182047 3.463311 3.909633 10 C 3.704119 2.467268 1.385444 2.470575 3.769441 11 C 4.217428 3.757038 2.456577 1.380536 2.464554 12 H 3.430534 3.910395 3.468018 2.181152 1.090230 13 H 2.179129 3.397860 3.942085 3.452764 2.139855 14 H 4.924380 4.215930 2.780303 2.176857 3.455939 15 O 4.844614 4.174017 2.974798 2.619624 3.666723 16 S 4.659465 3.749720 2.795191 3.151860 4.249129 17 O 4.433332 3.659294 3.243643 3.807265 4.578392 18 H 4.860490 4.625848 3.442873 2.157461 2.715915 19 H 4.046241 2.697935 2.150450 3.456068 4.636137 6 7 8 9 10 6 C 0.000000 7 H 4.931127 0.000000 8 H 2.178508 5.554302 0.000000 9 H 3.435740 3.699582 2.490812 0.000000 10 C 4.232931 1.084423 4.599888 2.672717 0.000000 11 C 3.702099 2.687466 5.306342 4.627628 2.865782 12 H 2.136414 4.932415 4.305095 4.999627 4.638764 13 H 1.087680 6.012452 2.465446 4.306855 5.318700 14 H 4.616042 2.101330 6.007229 4.919597 2.678413 15 O 4.634239 2.769700 5.850175 4.805625 2.827476 16 S 4.878413 2.539034 5.543046 4.080185 2.274726 17 O 4.854668 3.627033 5.113411 3.821101 2.994910 18 H 4.059559 3.715569 5.924069 5.567980 3.929784 19 H 4.867271 1.798772 4.762022 2.445363 1.083202 11 12 13 14 15 11 C 0.000000 12 H 2.671656 0.000000 13 H 4.599789 2.495222 0.000000 14 H 1.085926 3.719268 5.570009 0.000000 15 O 2.019936 4.002515 5.547565 2.147229 0.000000 16 S 3.064961 4.869227 5.851824 3.053435 1.467117 17 O 4.111221 5.292973 5.725883 4.325183 2.624625 18 H 1.084094 2.474519 4.781884 1.817159 2.442217 19 H 3.947713 5.581867 5.927318 3.711149 3.680775 16 17 18 19 16 S 0.000000 17 O 1.429271 0.000000 18 H 3.756894 4.754595 0.000000 19 H 2.759214 3.143291 5.007106 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): 1.6747034 0.8172633 0.6928942 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 341.7659070355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000216 -0.000117 -0.000104 Rot= 1.000000 0.000019 0.000001 -0.000034 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) = -0.621726470820E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-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 0.000295547 0.000489199 -0.000113958 2 6 -0.000362198 0.000412548 0.000400838 3 6 0.000615429 0.000243069 -0.001210565 4 6 0.000147652 -0.001591509 -0.000682543 5 6 -0.000838344 0.000043409 0.000475718 6 6 0.000046385 -0.000363597 0.000294567 7 1 0.000172429 -0.000134982 0.000111646 8 1 -0.000007163 0.000008581 0.000014663 9 1 -0.000005900 0.000024006 0.000013671 10 6 -0.003675580 0.000093675 -0.003650501 11 6 -0.005716317 -0.002451766 -0.003285995 12 1 -0.000051802 -0.000007664 0.000027988 13 1 -0.000005795 0.000036503 0.000029681 14 1 0.000309697 0.000101665 0.000108425 15 8 0.006034263 0.003040816 0.002988070 16 16 0.002952265 -0.000333845 0.004786961 17 8 0.000651494 0.000671373 0.000284268 18 1 -0.000440017 -0.000273731 -0.000377854 19 1 -0.000122047 -0.000007751 -0.000215082 ------------------------------------------------------------------- Cartesian Forces: Max 0.006034263 RMS 0.001732817 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 = 0.000004464 at pt 68 Maximum DWI gradient std dev = 0.038716421 at pt 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.53147 # 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 2.559135 -1.157484 -0.211224 2 6 0 1.467131 -1.388935 0.564391 3 6 0 0.533373 -0.324494 0.889993 4 6 0 0.801502 0.994687 0.365756 5 6 0 1.969683 1.182440 -0.474719 6 6 0 2.819927 0.156679 -0.743850 7 1 0 -1.193113 0.131566 2.120137 8 1 0 3.260987 -1.955691 -0.454019 9 1 0 1.256014 -2.381297 0.960963 10 6 0 -0.672096 -0.611236 1.525771 11 6 0 -0.141622 2.003919 0.509534 12 1 0 2.144379 2.180354 -0.877277 13 1 0 3.702754 0.293760 -1.364131 14 1 0 -0.830677 2.056710 1.347973 15 8 0 -1.678470 1.161159 -0.405475 16 16 0 -2.011470 -0.269611 -0.250004 17 8 0 -1.770400 -1.366610 -1.136733 18 1 0 -0.079370 2.920849 -0.066434 19 1 0 -0.887827 -1.619717 1.857993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359272 0.000000 3 C 2.451584 1.452913 0.000000 4 C 2.837959 2.482775 1.444630 0.000000 5 C 2.427370 2.818560 2.489232 1.451308 0.000000 6 C 1.441779 2.435257 2.851193 2.451024 1.359239 7 H 4.601767 3.436447 2.168410 2.793085 4.223849 8 H 1.090266 2.139226 3.450659 3.927572 3.393488 9 H 2.137724 1.089322 2.181213 3.458052 3.907779 10 C 3.708961 2.470903 1.392692 2.469031 3.768054 11 C 4.219958 3.755337 2.453950 1.388779 2.470059 12 H 3.428820 3.908567 3.463068 2.180425 1.090139 13 H 2.177881 3.398333 3.938056 3.449792 2.141107 14 H 4.924729 4.215020 2.782177 2.180975 3.453776 15 O 4.834370 4.163943 2.962710 2.602455 3.648873 16 S 4.656205 3.743900 2.789055 3.144904 4.243646 17 O 4.432287 3.657311 3.240523 3.801036 4.574292 18 H 4.859575 4.622104 3.438380 2.161672 2.717974 19 H 4.046834 2.696756 2.152775 3.451915 4.632386 6 7 8 9 10 6 C 0.000000 7 H 4.930269 0.000000 8 H 2.177301 5.551750 0.000000 9 H 3.434172 3.695456 2.490628 0.000000 10 C 4.234985 1.084658 4.603941 2.677636 0.000000 11 C 3.708644 2.684284 5.308926 4.624640 2.855377 12 H 2.137622 4.931620 4.304976 4.997697 4.636825 13 H 1.087622 6.011318 2.466473 4.306800 5.320701 14 H 4.616573 2.105654 6.007349 4.919346 2.678562 15 O 4.621585 2.770262 5.840834 4.798682 2.807826 16 S 4.875243 2.539334 5.539249 4.074569 2.250335 17 O 4.852408 3.631115 5.111552 3.819568 2.977548 18 H 4.062690 3.715053 5.923584 5.563412 3.919447 19 H 4.865451 1.796918 4.761401 2.445552 1.083488 11 12 13 14 15 11 C 0.000000 12 H 2.679585 0.000000 13 H 4.605919 2.494954 0.000000 14 H 1.086537 3.717254 5.569155 0.000000 15 O 1.977217 3.984411 5.534345 2.143675 0.000000 16 S 3.040093 4.864861 5.849018 3.059341 1.477214 17 O 4.089448 5.289023 5.723980 4.333124 2.633023 18 H 1.084608 2.480093 4.784357 1.819820 2.401787 19 H 3.937754 5.578218 5.925952 3.712076 3.671740 16 17 18 19 16 S 0.000000 17 O 1.431018 0.000000 18 H 3.734400 4.731536 0.000000 19 H 2.743904 3.132312 4.997376 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): 1.6824138 0.8201881 0.6946217 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 342.0728569306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000156 -0.000094 -0.000059 Rot= 1.000000 0.000016 -0.000009 -0.000027 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) = -0.748900451384E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.71D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-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 0.000533248 0.000847280 -0.000227950 2 6 -0.000580490 0.000765007 0.000711338 3 6 0.001091345 0.000373146 -0.002087893 4 6 0.000251960 -0.002698609 -0.001207391 5 6 -0.001376716 0.000058803 0.000926164 6 6 0.000098384 -0.000671087 0.000514611 7 1 0.000295443 -0.000190098 0.000245358 8 1 -0.000019759 0.000007844 0.000017258 9 1 -0.000014137 0.000045367 0.000019399 10 6 -0.006414454 0.000270675 -0.006546918 11 6 -0.010300876 -0.004613178 -0.006013910 12 1 -0.000087308 -0.000015675 0.000054188 13 1 -0.000014140 0.000062579 0.000040403 14 1 0.000490800 0.000190426 0.000281543 15 8 0.010864731 0.005860470 0.005478281 16 16 0.004978852 -0.000786718 0.008402992 17 8 0.001165661 0.000966389 0.000424092 18 1 -0.000764824 -0.000471274 -0.000665652 19 1 -0.000197720 -0.000001348 -0.000365914 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864731 RMS 0.003109034 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 = 0.000004749 at pt 68 Maximum DWI gradient std dev = 0.017230686 at pt 11 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.79723 # 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 2.560081 -1.155940 -0.211624 2 6 0 1.466196 -1.387502 0.565670 3 6 0 0.535319 -0.323791 0.886171 4 6 0 0.801808 0.989785 0.363554 5 6 0 1.967293 1.182478 -0.472960 6 6 0 2.820092 0.155472 -0.742891 7 1 0 -1.187255 0.128843 2.127162 8 1 0 3.260506 -1.955662 -0.453721 9 1 0 1.255666 -2.380241 0.961322 10 6 0 -0.683888 -0.610697 1.513329 11 6 0 -0.160785 1.994957 0.497893 12 1 0 2.142502 2.179978 -0.876046 13 1 0 3.702348 0.295146 -1.363336 14 1 0 -0.822503 2.061192 1.358010 15 8 0 -1.663105 1.169711 -0.397668 16 16 0 -2.008062 -0.270204 -0.244115 17 8 0 -1.768745 -1.365448 -1.136225 18 1 0 -0.096264 2.910350 -0.081407 19 1 0 -0.891954 -1.619641 1.850107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361760 0.000000 3 C 2.448936 1.449391 0.000000 4 C 2.833106 2.476642 1.438620 0.000000 5 C 2.426498 2.816851 2.483271 1.447495 0.000000 6 C 1.438628 2.434366 2.846704 2.448218 1.361936 7 H 4.600338 3.431962 2.170760 2.794263 4.221606 8 H 1.090304 2.140447 3.447457 3.922855 3.394215 9 H 2.139209 1.089217 2.180260 3.452592 3.905963 10 C 3.714309 2.474742 1.400753 2.467958 3.766907 11 C 4.223113 3.754024 2.451920 1.398215 2.476166 12 H 3.426977 3.906769 3.457933 2.179593 1.090037 13 H 2.176434 3.398933 3.933629 3.446419 2.142555 14 H 4.924994 4.214195 2.784683 2.185233 3.450732 15 O 4.824787 4.154502 2.951586 2.586045 3.631202 16 S 4.653334 3.738259 2.783740 3.138822 4.238645 17 O 4.431424 3.655377 3.237877 3.795287 4.570540 18 H 4.858790 4.618606 3.434352 2.166355 2.719766 19 H 4.047505 2.695280 2.155344 3.447865 4.628586 6 7 8 9 10 6 C 0.000000 7 H 4.929173 0.000000 8 H 2.175884 5.548756 0.000000 9 H 3.432436 3.690873 2.490381 0.000000 10 C 4.237384 1.084936 4.608304 2.682884 0.000000 11 C 3.716030 2.681518 5.312080 4.622062 2.845027 12 H 2.139038 4.930892 4.304859 4.995798 4.635241 13 H 1.087582 6.009946 2.467542 4.306737 5.323046 14 H 4.616715 2.111543 6.007367 4.919601 2.679987 15 O 4.609438 2.772112 5.832071 4.792519 2.789378 16 S 4.872479 2.540849 5.535568 4.069061 2.226653 17 O 4.850293 3.636032 5.109553 3.817928 2.960862 18 H 4.065962 3.715484 5.923226 5.559258 3.909764 19 H 4.863533 1.794758 4.760615 2.445551 1.083826 11 12 13 14 15 11 C 0.000000 12 H 2.688321 0.000000 13 H 4.612736 2.494627 0.000000 14 H 1.087225 3.714346 5.567667 0.000000 15 O 1.933915 3.966375 5.521365 2.140970 0.000000 16 S 3.015620 4.861060 5.846457 3.067208 1.488600 17 O 4.067948 5.285413 5.722064 4.342632 2.642662 18 H 1.085217 2.485351 4.786658 1.822200 2.363226 19 H 3.927901 5.574668 5.924545 3.714232 3.664376 16 17 18 19 16 S 0.000000 17 O 1.432722 0.000000 18 H 3.714481 4.710869 0.000000 19 H 2.729916 3.122748 4.988455 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): 1.6896079 0.8229456 0.6961949 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 342.3573229178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 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) = -0.958930274612E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-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 0.000884132 0.001320656 -0.000414522 2 6 -0.000871305 0.001207741 0.001137113 3 6 0.001815000 0.000461873 -0.003185331 4 6 0.000526787 -0.004054335 -0.001903577 5 6 -0.002016719 0.000128328 0.001558016 6 6 0.000191975 -0.001144915 0.000790599 7 1 0.000468092 -0.000263021 0.000432587 8 1 -0.000039721 0.000002729 0.000014527 9 1 -0.000024556 0.000068544 0.000020564 10 6 -0.009741281 0.000513291 -0.009933359 11 6 -0.016148625 -0.007279113 -0.009396569 12 1 -0.000127179 -0.000027032 0.000081844 13 1 -0.000029273 0.000091504 0.000043635 14 1 0.000754455 0.000342015 0.000500437 15 8 0.016794223 0.009889555 0.008515550 16 16 0.007127211 -0.001752634 0.012664372 17 8 0.001797651 0.001166756 0.000544029 18 1 -0.001096700 -0.000680059 -0.000954188 19 1 -0.000264166 0.000008117 -0.000515726 ------------------------------------------------------------------- Cartesian Forces: Max 0.016794223 RMS 0.004813077 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 = 0.000003842 at pt 69 Maximum DWI gradient std dev = 0.009251448 at pt 15 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.06301 # 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 2.561158 -1.154336 -0.212136 2 6 0 1.465194 -1.386046 0.567047 3 6 0 0.537580 -0.323236 0.882315 4 6 0 0.802469 0.984885 0.361247 5 6 0 1.964940 1.182636 -0.471027 6 6 0 2.820332 0.154056 -0.741930 7 1 0 -1.180871 0.125891 2.134371 8 1 0 3.259916 -1.955735 -0.453586 9 1 0 1.255322 -2.379272 0.961551 10 6 0 -0.695562 -0.610091 1.501344 11 6 0 -0.180343 1.986044 0.486291 12 1 0 2.140752 2.179589 -0.874904 13 1 0 3.701842 0.296442 -1.362794 14 1 0 -0.813180 2.066552 1.367674 15 8 0 -1.647831 1.179030 -0.389909 16 16 0 -2.004933 -0.271092 -0.238411 17 8 0 -1.767105 -1.364526 -1.135785 18 1 0 -0.111585 2.900802 -0.094864 19 1 0 -0.895507 -1.619484 1.843008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364533 0.000000 3 C 2.446102 1.445485 0.000000 4 C 2.828077 2.470399 1.432780 0.000000 5 C 2.425683 2.815221 2.477205 1.443303 0.000000 6 C 1.435181 2.433461 2.841995 2.445209 1.364939 7 H 4.598679 3.426969 2.173116 2.795617 4.219115 8 H 1.090322 2.141789 3.443951 3.917939 3.395090 9 H 2.140845 1.089119 2.179155 3.447172 3.904232 10 C 3.720005 2.478686 1.409298 2.467360 3.765951 11 C 4.226774 3.753040 2.450516 1.408502 2.482773 12 H 3.425064 3.905042 3.452842 2.178621 1.089928 13 H 2.174841 3.399653 3.929004 3.442766 2.144159 14 H 4.925046 4.213363 2.787690 2.189344 3.446750 15 O 4.815785 4.145637 2.941323 2.570194 3.613684 16 S 4.650806 3.732783 2.779050 3.133460 4.234068 17 O 4.430707 3.653472 3.235519 3.789927 4.567067 18 H 4.858133 4.615347 3.430849 2.171238 2.721314 19 H 4.048273 2.693601 2.157992 3.444050 4.624802 6 7 8 9 10 6 C 0.000000 7 H 4.927831 0.000000 8 H 2.174304 5.545383 0.000000 9 H 3.430577 3.685971 2.490059 0.000000 10 C 4.240013 1.085318 4.612843 2.688369 0.000000 11 C 3.724078 2.679066 5.315673 4.619848 2.834731 12 H 2.140629 4.930171 4.304758 4.993974 4.633956 13 H 1.087569 6.008339 2.468655 4.306679 5.325622 14 H 4.616328 2.118770 6.007154 4.920264 2.682558 15 O 4.597714 2.774732 5.823812 4.787093 2.772112 16 S 4.870058 2.542983 5.531994 4.063692 2.203660 17 O 4.848277 3.641281 5.107432 3.816228 2.944797 18 H 4.069330 3.716583 5.922977 5.555505 3.900677 19 H 4.861565 1.792389 4.759722 2.445468 1.084245 11 12 13 14 15 11 C 0.000000 12 H 2.697739 0.000000 13 H 4.620091 2.494250 0.000000 14 H 1.088026 3.710479 5.565445 0.000000 15 O 1.890111 3.948380 5.508582 2.138559 0.000000 16 S 2.991486 4.857743 5.844110 3.076421 1.501109 17 O 4.046636 5.282060 5.720117 4.353111 2.653344 18 H 1.085933 2.490308 4.788796 1.824069 2.326286 19 H 3.918160 5.571255 5.923138 3.717470 3.658359 16 17 18 19 16 S 0.000000 17 O 1.434378 0.000000 18 H 3.696794 4.692258 0.000000 19 H 2.716853 3.114144 4.980249 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): 1.6963352 0.8255634 0.6976320 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 342.6241506007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 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) = -0.126563249686E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 0.001324451 0.001854301 -0.000640842 2 6 -0.001202372 0.001674281 0.001642726 3 6 0.002636332 0.000379210 -0.004367050 4 6 0.000884993 -0.005417157 -0.002777408 5 6 -0.002691538 0.000267895 0.002305926 6 6 0.000318158 -0.001725412 0.001107283 7 1 0.000659472 -0.000351186 0.000623882 8 1 -0.000064395 -0.000006413 0.000007484 9 1 -0.000032515 0.000088461 0.000017840 10 6 -0.013271009 0.000766130 -0.013463302 11 6 -0.022706130 -0.010243309 -0.013140471 12 1 -0.000167160 -0.000038893 0.000107261 13 1 -0.000050149 0.000121777 0.000039596 14 1 0.001073535 0.000537384 0.000707398 15 8 0.023304073 0.014779717 0.011818443 16 16 0.009209866 -0.003137456 0.017231233 17 8 0.002507112 0.001310749 0.000660080 18 1 -0.001402957 -0.000875465 -0.001212952 19 1 -0.000329768 0.000015386 -0.000667126 ------------------------------------------------------------------- Cartesian Forces: Max 0.023304073 RMS 0.006693237 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 = 0.000001530 at pt 71 Maximum DWI gradient std dev = 0.005920436 at pt 12 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32880 # 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 2.562337 -1.152709 -0.212706 2 6 0 1.464163 -1.384603 0.568496 3 6 0 0.539937 -0.322957 0.878497 4 6 0 0.803284 0.980173 0.358778 5 6 0 1.962639 1.182902 -0.468973 6 6 0 2.820623 0.152513 -0.740955 7 1 0 -1.174311 0.122742 2.141322 8 1 0 3.259246 -1.955885 -0.453564 9 1 0 1.255026 -2.378408 0.961688 10 6 0 -0.707020 -0.609463 1.489717 11 6 0 -0.200163 1.977076 0.474682 12 1 0 2.139099 2.179210 -0.873845 13 1 0 3.701256 0.297686 -1.362446 14 1 0 -0.803020 2.072515 1.376537 15 8 0 -1.632596 1.188974 -0.382186 16 16 0 -2.002011 -0.272202 -0.232814 17 8 0 -1.765456 -1.363746 -1.135380 18 1 0 -0.125638 2.892011 -0.107068 19 1 0 -0.898803 -1.619332 1.836291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367493 0.000000 3 C 2.443218 1.441314 0.000000 4 C 2.823127 2.464327 1.427448 0.000000 5 C 2.424951 2.813699 2.471309 1.438880 0.000000 6 C 1.431560 2.432565 2.837292 2.442149 1.368141 7 H 4.596821 3.421610 2.175321 2.797058 4.216401 8 H 1.090315 2.143197 3.440273 3.913066 3.396087 9 H 2.142569 1.089030 2.177878 3.442040 3.902619 10 C 3.725863 2.482645 1.417949 2.467181 3.765119 11 C 4.230776 3.752289 2.449688 1.419210 2.489762 12 H 3.423144 3.903415 3.448022 2.177487 1.089811 13 H 2.173174 3.400473 3.924405 3.438988 2.145854 14 H 4.924773 4.212447 2.791032 2.193001 3.441829 15 O 4.807251 4.137271 2.931750 2.554630 3.596288 16 S 4.648545 3.727452 2.774724 3.128595 4.229841 17 O 4.430086 3.651584 3.233231 3.784824 4.563793 18 H 4.857585 4.612297 3.427878 2.176013 2.722670 19 H 4.049150 2.691841 2.160540 3.440577 4.621105 6 7 8 9 10 6 C 0.000000 7 H 4.926247 0.000000 8 H 2.172631 5.541710 0.000000 9 H 3.428651 3.680892 2.489651 0.000000 10 C 4.242732 1.085852 4.617409 2.693995 0.000000 11 C 3.732553 2.676791 5.319524 4.617900 2.824427 12 H 2.142343 4.929399 4.304692 4.992259 4.632873 13 H 1.087584 6.006509 2.469822 4.306637 5.328288 14 H 4.615297 2.127056 6.006603 4.921216 2.686081 15 O 4.586297 2.777584 5.815957 4.782319 2.755919 16 S 4.867894 2.545111 5.528503 4.058476 2.181251 17 O 4.846311 3.646351 5.105207 3.814517 2.929225 18 H 4.072728 3.718040 5.922803 5.552098 3.892049 19 H 4.859605 1.789908 4.758789 2.445426 1.084772 11 12 13 14 15 11 C 0.000000 12 H 2.707680 0.000000 13 H 4.627792 2.493831 0.000000 14 H 1.088984 3.705626 5.562422 0.000000 15 O 1.845857 3.930392 5.495933 2.135871 0.000000 16 S 2.967568 4.854806 5.841926 3.086307 1.514536 17 O 4.025361 5.278872 5.718116 4.363931 2.664833 18 H 1.086781 2.495009 4.790784 1.825240 2.290622 19 H 3.908482 5.567998 5.921775 3.721597 3.653311 16 17 18 19 16 S 0.000000 17 O 1.435985 0.000000 18 H 3.680875 4.675243 0.000000 19 H 2.704260 3.106001 4.972589 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): 1.7026942 0.8280816 0.6989607 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 342.8800478482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000040 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 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) = -0.167198344542E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 0.001788197 0.002349820 -0.000841701 2 6 -0.001500928 0.002072906 0.002152246 3 6 0.003287982 0.000028426 -0.005438047 4 6 0.001128285 -0.006468896 -0.003778008 5 6 -0.003292051 0.000463072 0.003051826 6 6 0.000452414 -0.002282895 0.001435264 7 1 0.000824662 -0.000444674 0.000759974 8 1 -0.000088987 -0.000018015 -0.000001288 9 1 -0.000032968 0.000100475 0.000013732 10 6 -0.016467282 0.000971387 -0.016743211 11 6 -0.029063684 -0.013230039 -0.016806894 12 1 -0.000202078 -0.000047535 0.000128064 13 1 -0.000073912 0.000151622 0.000031122 14 1 0.001393794 0.000736179 0.000835857 15 8 0.029603813 0.019842304 0.014979361 16 16 0.011065709 -0.004668671 0.021673080 17 8 0.003234062 0.001465367 0.000789895 18 1 -0.001651888 -0.001036742 -0.001416373 19 1 -0.000405141 0.000015909 -0.000824901 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603813 RMS 0.008516204 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 = 0.000003343 at pt 27 Maximum DWI gradient std dev = 0.004613970 at pt 12 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59461 # 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 2.563591 -1.151094 -0.213282 2 6 0 1.463145 -1.383209 0.569991 3 6 0 0.542187 -0.323034 0.874763 4 6 0 0.804049 0.975790 0.356106 5 6 0 1.960412 1.183260 -0.466846 6 6 0 2.820945 0.150928 -0.739955 7 1 0 -1.167880 0.119425 2.147652 8 1 0 3.258531 -1.956090 -0.453609 9 1 0 1.254821 -2.377657 0.961775 10 6 0 -0.718199 -0.608849 1.478318 11 6 0 -0.220116 1.967945 0.463017 12 1 0 2.137521 2.178861 -0.872846 13 1 0 3.700604 0.298919 -1.362233 14 1 0 -0.792342 2.078808 1.384246 15 8 0 -1.617357 1.199404 -0.374488 16 16 0 -1.999221 -0.273465 -0.227241 17 8 0 -1.763772 -1.363018 -1.134978 18 1 0 -0.138696 2.883782 -0.118283 19 1 0 -0.902119 -1.619245 1.829594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370538 0.000000 3 C 2.440410 1.437018 0.000000 4 C 2.818479 2.458664 1.422857 0.000000 5 C 2.424320 2.812306 2.465806 1.434388 0.000000 6 C 1.427892 2.431698 2.832789 2.439184 1.371429 7 H 4.594790 3.416023 2.177232 2.798482 4.213496 8 H 1.090283 2.144612 3.436564 3.908457 3.397176 9 H 2.144317 1.088954 2.176441 3.437388 3.901147 10 C 3.731714 2.486555 1.426373 2.467323 3.764342 11 C 4.234950 3.751672 2.449331 1.429935 2.497013 12 H 3.421280 3.901910 3.443647 2.176200 1.089690 13 H 2.171503 3.401362 3.920022 3.435240 2.147568 14 H 4.924088 4.211388 2.794527 2.195947 3.436015 15 O 4.799079 4.129337 2.922683 2.539091 3.578997 16 S 4.646470 3.722242 2.770492 3.123981 4.225891 17 O 4.429504 3.649701 3.230800 3.779823 4.560644 18 H 4.857119 4.609428 3.425406 2.180423 2.723880 19 H 4.050143 2.690128 2.162842 3.437497 4.617549 6 7 8 9 10 6 C 0.000000 7 H 4.924428 0.000000 8 H 2.170944 5.537818 0.000000 9 H 3.426714 3.675758 2.489153 0.000000 10 C 4.245414 1.086555 4.621881 2.699687 0.000000 11 C 3.741222 2.674561 5.323461 4.616108 2.814034 12 H 2.144118 4.928524 4.304676 4.990676 4.631893 13 H 1.087626 6.004468 2.471050 4.306614 5.330909 14 H 4.613545 2.136118 6.005638 4.922341 2.690324 15 O 4.575084 2.780212 5.808415 4.778114 2.740648 16 S 4.865901 2.546685 5.525072 4.053415 2.159266 17 O 4.844348 3.650806 5.102893 3.812843 2.913985 18 H 4.076082 3.719590 5.922664 5.548978 3.883739 19 H 4.857705 1.787389 4.757887 2.445545 1.085413 11 12 13 14 15 11 C 0.000000 12 H 2.717989 0.000000 13 H 4.635647 2.493373 0.000000 14 H 1.090136 3.699807 5.558572 0.000000 15 O 1.801209 3.912391 5.483359 2.132405 0.000000 16 S 2.943738 4.852148 5.839849 3.096229 1.528674 17 O 4.003970 5.275765 5.716037 4.374509 2.676898 18 H 1.087794 2.499488 4.792614 1.825604 2.255928 19 H 3.898794 5.564908 5.920487 3.726390 3.648880 16 17 18 19 16 S 0.000000 17 O 1.437549 0.000000 18 H 3.666284 4.659383 0.000000 19 H 2.691714 3.097868 4.965309 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): 1.7088028 0.8305417 0.7002107 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 343.1319062809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 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) = -0.216797241848E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9994 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 0.002199606 0.002715811 -0.000952982 2 6 -0.001693242 0.002325083 0.002585304 3 6 0.003544239 -0.000583095 -0.006252617 4 6 0.001069696 -0.007003715 -0.004812865 5 6 -0.003722409 0.000679331 0.003676828 6 6 0.000567495 -0.002684107 0.001744421 7 1 0.000926243 -0.000531497 0.000801519 8 1 -0.000108356 -0.000029697 -0.000008619 9 1 -0.000022705 0.000102256 0.000011612 10 6 -0.018893206 0.001084334 -0.019467847 11 6 -0.034303978 -0.015937569 -0.019956794 12 1 -0.000227713 -0.000050006 0.000144100 13 1 -0.000096849 0.000179402 0.000022573 14 1 0.001657055 0.000896202 0.000843503 15 8 0.034893927 0.024322251 0.017591635 16 16 0.012604847 -0.006040604 0.025620010 17 8 0.003920332 0.001699125 0.000948569 18 1 -0.001818942 -0.001150664 -0.001549515 19 1 -0.000496041 0.000007160 -0.000988834 ------------------------------------------------------------------- Cartesian Forces: Max 0.034893927 RMS 0.010054229 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 = 0.000005472 at pt 28 Maximum DWI gradient std dev = 0.003856175 at pt 25 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86042 # 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 2.564894 -1.149521 -0.213818 2 6 0 1.462178 -1.381894 0.571510 3 6 0 0.544172 -0.323499 0.871122 4 6 0 0.804594 0.971805 0.353199 5 6 0 1.958272 1.183695 -0.464684 6 6 0 2.821283 0.149373 -0.738916 7 1 0 -1.161806 0.115955 2.153104 8 1 0 3.257800 -1.956334 -0.453686 9 1 0 1.254744 -2.377023 0.961854 10 6 0 -0.729084 -0.608276 1.467011 11 6 0 -0.240071 1.958579 0.451264 12 1 0 2.136002 2.178562 -0.871877 13 1 0 3.699901 0.300171 -1.362095 14 1 0 -0.781438 2.085196 1.390560 15 8 0 -1.602106 1.210192 -0.366818 16 16 0 -1.996491 -0.274823 -0.221606 17 8 0 -1.762026 -1.362256 -1.134552 18 1 0 -0.150938 2.875974 -0.128729 19 1 0 -0.905676 -1.619265 1.822633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373580 0.000000 3 C 2.437771 1.432726 0.000000 4 C 2.814283 2.453564 1.419111 0.000000 5 C 2.423803 2.811059 2.460830 1.429966 0.000000 6 C 1.424285 2.430877 2.828615 2.436420 1.374705 7 H 4.592607 3.410320 2.178751 2.799797 4.210435 8 H 1.090230 2.145988 3.432935 3.904265 3.398334 9 H 2.146033 1.088889 2.174881 3.433328 3.899830 10 C 3.737436 2.490389 1.434351 2.467671 3.763574 11 C 4.239157 3.751116 2.449325 1.440369 2.504419 12 H 3.419521 3.900545 3.439807 2.174792 1.089566 13 H 2.169882 3.402290 3.915973 3.431637 2.149240 14 H 4.922942 4.210151 2.798011 2.198011 3.429379 15 O 4.791195 4.121796 2.913968 2.523382 3.561821 16 S 4.644501 3.717126 2.766115 3.119384 4.222145 17 O 4.428911 3.647812 3.228048 3.774756 4.557544 18 H 4.856706 4.606725 3.423376 2.184298 2.724966 19 H 4.051253 2.688566 2.164820 3.434808 4.614174 6 7 8 9 10 6 C 0.000000 7 H 4.922387 0.000000 8 H 2.169310 5.533773 0.000000 9 H 3.424812 3.670657 2.488567 0.000000 10 C 4.247970 1.087420 4.626184 2.705406 0.000000 11 C 3.749886 2.672287 5.327342 4.614392 2.803502 12 H 2.145902 4.927513 4.304728 4.989242 4.630937 13 H 1.087687 6.002229 2.472343 4.306612 5.333388 14 H 4.611038 2.145708 6.004219 4.923538 2.695066 15 O 4.564007 2.782305 5.801131 4.774418 2.726155 16 S 4.864000 2.547284 5.521676 4.048499 2.137507 17 O 4.842342 3.654319 5.100506 3.811243 2.898893 18 H 4.079311 3.721065 5.922524 5.546106 3.875647 19 H 4.855908 1.784882 4.757077 2.445926 1.086163 11 12 13 14 15 11 C 0.000000 12 H 2.728519 0.000000 13 H 4.643486 2.492879 0.000000 14 H 1.091506 3.693073 5.553901 0.000000 15 O 1.756270 3.894390 5.470831 2.127794 0.000000 16 S 2.919906 4.849685 5.837826 3.105660 1.543339 17 O 3.982349 5.272666 5.713851 4.384366 2.689326 18 H 1.089014 2.503746 4.794258 1.825130 2.222028 19 H 3.889043 5.561985 5.919297 3.731643 3.644796 16 17 18 19 16 S 0.000000 17 O 1.439080 0.000000 18 H 3.652700 4.644338 0.000000 19 H 2.678865 3.089391 4.958288 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): 1.7147753 0.8329800 0.7014073 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 343.3856417348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000021 -0.000008 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) = -0.273303570664E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.04D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-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 0.002506274 0.002906286 -0.000939222 2 6 -0.001740946 0.002393464 0.002890284 3 6 0.003327689 -0.001351479 -0.006772604 4 6 0.000635628 -0.007016428 -0.005785136 5 6 -0.003940773 0.000881400 0.004106244 6 6 0.000645588 -0.002851222 0.002015398 7 1 0.000948268 -0.000602482 0.000742605 8 1 -0.000118728 -0.000038924 -0.000011907 9 1 -0.000001236 0.000094147 0.000014336 10 6 -0.020358519 0.001079222 -0.021482419 11 6 -0.037775339 -0.018072782 -0.022258264 12 1 -0.000241947 -0.000045285 0.000156923 13 1 -0.000115571 0.000203956 0.000018042 14 1 0.001823058 0.000990400 0.000728634 15 8 0.038569800 0.027642429 0.019344697 16 16 0.013798467 -0.007045498 0.028850316 17 8 0.004527248 0.002054129 0.001143176 18 1 -0.001889064 -0.001209682 -0.001609510 19 1 -0.000599896 -0.000011653 -0.001151593 ------------------------------------------------------------------- Cartesian Forces: Max 0.038569800 RMS 0.011150488 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 = 0.000006618 at pt 28 Maximum DWI gradient std dev = 0.003238600 at pt 24 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12624 # 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 2.566233 -1.148007 -0.214276 2 6 0 1.461291 -1.380682 0.573044 3 6 0 0.545789 -0.324349 0.867542 4 6 0 0.804787 0.968214 0.350025 5 6 0 1.956222 1.184194 -0.462508 6 6 0 2.821626 0.147905 -0.737822 7 1 0 -1.156247 0.112329 2.157519 8 1 0 3.257087 -1.956600 -0.453759 9 1 0 1.254832 -2.376508 0.961965 10 6 0 -0.739710 -0.607776 1.455652 11 6 0 -0.259894 1.948963 0.439414 12 1 0 2.134534 2.178331 -0.870899 13 1 0 3.699158 0.301475 -1.361979 14 1 0 -0.770538 2.091499 1.395340 15 8 0 -1.586870 1.221229 -0.359203 16 16 0 -1.993755 -0.276238 -0.215820 17 8 0 -1.760187 -1.361384 -1.134073 18 1 0 -0.162444 2.868508 -0.138578 19 1 0 -0.909641 -1.619432 1.815187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376557 0.000000 3 C 2.435352 1.428535 0.000000 4 C 2.810609 2.449091 1.416200 0.000000 5 C 2.423405 2.809967 2.456432 1.425714 0.000000 6 C 1.420815 2.430115 2.824828 2.433918 1.377903 7 H 4.590285 3.404577 2.179829 2.800934 4.207244 8 H 1.090162 2.147298 3.429463 3.900561 3.399545 9 H 2.147681 1.088832 2.173250 3.429894 3.898675 10 C 3.742962 2.494150 1.441773 2.468122 3.762784 11 C 4.243293 3.750583 2.449565 1.450312 2.511874 12 H 3.417901 3.899334 3.436524 2.173308 1.089444 13 H 2.168349 3.403236 3.912308 3.428248 2.150829 14 H 4.921311 4.208713 2.801358 2.199114 3.421991 15 O 4.783571 4.114645 2.905503 2.507398 3.544791 16 S 4.642572 3.712067 2.761389 3.114591 4.218534 17 O 4.428259 3.645894 3.224815 3.769439 4.554412 18 H 4.856316 4.604186 3.421725 2.187552 2.725911 19 H 4.052489 2.687237 2.166460 3.432474 4.611007 6 7 8 9 10 6 C 0.000000 7 H 4.920136 0.000000 8 H 2.167777 5.529625 0.000000 9 H 3.422979 3.665645 2.487896 0.000000 10 C 4.250352 1.088426 4.630287 2.711150 0.000000 11 C 3.758386 2.669936 5.331073 4.612717 2.792826 12 H 2.147658 4.926350 4.304856 4.987968 4.629958 13 H 1.087758 5.999800 2.473700 4.306628 5.335666 14 H 4.607774 2.155645 6.002335 4.924736 2.700125 15 O 4.553044 2.783700 5.794088 4.771212 2.712312 16 S 4.862126 2.546595 5.518294 4.043714 2.115742 17 O 4.840246 3.656659 5.098054 3.809750 2.883743 18 H 4.082333 3.722395 5.922347 5.543470 3.867732 19 H 4.854245 1.782414 4.756409 2.446650 1.087010 11 12 13 14 15 11 C 0.000000 12 H 2.739127 0.000000 13 H 4.651164 2.492348 0.000000 14 H 1.093100 3.685488 5.548439 0.000000 15 O 1.711213 3.876432 5.458351 2.121836 0.000000 16 S 2.896053 4.847350 5.835810 3.114205 1.558371 17 O 3.960447 5.269507 5.711523 4.393147 2.701917 18 H 1.090474 2.507737 4.795658 1.823848 2.188879 19 H 3.879223 5.559233 5.918218 3.737196 3.640875 16 17 18 19 16 S 0.000000 17 O 1.440585 0.000000 18 H 3.639930 4.629879 0.000000 19 H 2.665420 3.080285 4.951475 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): 1.7207156 0.8354274 0.7025702 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 343.6459131100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 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) = -0.334039009935E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.43D-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 0.002687822 0.002922433 -0.000796280 2 6 -0.001646276 0.002281668 0.003050563 3 6 0.002694502 -0.002141998 -0.007044323 4 6 -0.000124519 -0.006644575 -0.006621243 5 6 -0.003957729 0.001043949 0.004316721 6 6 0.000681458 -0.002771443 0.002241335 7 1 0.000894690 -0.000653503 0.000602589 8 1 -0.000118071 -0.000043562 -0.000009515 9 1 0.000029710 0.000078404 0.000023620 10 6 -0.020885318 0.000946347 -0.022753243 11 6 -0.039126776 -0.019367454 -0.023499581 12 1 -0.000244575 -0.000034012 0.000168731 13 1 -0.000127759 0.000224471 0.000020488 14 1 0.001876758 0.001011255 0.000521876 15 8 0.040252821 0.029465043 0.020035303 16 16 0.014637790 -0.007606820 0.031275031 17 8 0.005038934 0.002539253 0.001371311 18 1 -0.001855820 -0.001209638 -0.001601474 19 1 -0.000707642 -0.000039816 -0.001301909 ------------------------------------------------------------------- Cartesian Forces: Max 0.040252821 RMS 0.011724031 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 = 0.000007111 at pt 19 Maximum DWI gradient std dev = 0.002856622 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39205 # 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 2.567604 -1.146557 -0.214622 2 6 0 1.460501 -1.379591 0.574589 3 6 0 0.546964 -0.325571 0.863953 4 6 0 0.804531 0.964960 0.346539 5 6 0 1.954253 1.184750 -0.460327 6 6 0 2.821969 0.146567 -0.736649 7 1 0 -1.151305 0.108514 2.160809 8 1 0 3.256425 -1.956866 -0.453796 9 1 0 1.255122 -2.376113 0.962153 10 6 0 -0.750162 -0.607381 1.444072 11 6 0 -0.279430 1.939144 0.427477 12 1 0 2.133110 2.178187 -0.869867 13 1 0 3.698385 0.302862 -1.361829 14 1 0 -0.759805 2.097595 1.398536 15 8 0 -1.571719 1.232420 -0.351702 16 16 0 -1.990951 -0.277688 -0.209775 17 8 0 -1.758212 -1.360325 -1.133514 18 1 0 -0.173206 2.861357 -0.147969 19 1 0 -0.914154 -1.619791 1.807056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379434 0.000000 3 C 2.433172 1.424513 0.000000 4 C 2.807460 2.445245 1.414047 0.000000 5 C 2.423131 2.809037 2.452600 1.421690 0.000000 6 C 1.417527 2.429423 2.821434 2.431691 1.380982 7 H 4.587827 3.398835 2.180455 2.801851 4.203942 8 H 1.090083 2.148527 3.426188 3.897357 3.400801 9 H 2.149237 1.088781 2.171602 3.427067 3.897689 10 C 3.748273 2.497866 1.448617 2.468584 3.761958 11 C 4.247287 3.750067 2.449974 1.459643 2.519255 12 H 3.416439 3.898287 3.433773 2.171794 1.089326 13 H 2.166924 3.404187 3.909026 3.425097 2.152308 14 H 4.919192 4.207073 2.804489 2.199251 3.413908 15 O 4.776224 4.107915 2.897235 2.491111 3.527966 16 S 4.640623 3.707012 2.756120 3.109402 4.214990 17 O 4.427499 3.643913 3.220935 3.763663 4.551152 18 H 4.855909 4.601818 3.420401 2.190166 2.726657 19 H 4.053859 2.686197 2.167790 3.430441 4.608062 6 7 8 9 10 6 C 0.000000 7 H 4.917684 0.000000 8 H 2.166376 5.525400 0.000000 9 H 3.421235 3.660743 2.487146 0.000000 10 C 4.252541 1.089556 4.634194 2.716951 0.000000 11 C 3.766590 2.667548 5.334587 4.611093 2.782058 12 H 2.149362 4.925031 4.305069 4.986864 4.628927 13 H 1.087834 5.997186 2.475120 4.306661 5.337714 14 H 4.603763 2.165820 5.999991 4.925893 2.705376 15 O 4.542219 2.784353 5.787309 4.768517 2.699005 16 S 4.860226 2.544371 5.514902 4.039034 2.093673 17 O 4.838004 3.657647 5.095534 3.808388 2.868281 18 H 4.085059 3.723611 5.922092 5.541082 3.860002 19 H 4.852738 1.780005 4.755923 2.447783 1.087945 11 12 13 14 15 11 C 0.000000 12 H 2.749654 0.000000 13 H 4.658546 2.491778 0.000000 14 H 1.094907 3.677106 5.542214 0.000000 15 O 1.666310 3.858591 5.445955 2.114489 0.000000 16 S 2.872236 4.845094 5.833765 3.121595 1.573635 17 O 3.938272 5.266210 5.709007 4.400602 2.714468 18 H 1.092199 2.511365 4.796725 1.821842 2.156566 19 H 3.869384 5.556651 5.917258 3.742949 3.636995 16 17 18 19 16 S 0.000000 17 O 1.442069 0.000000 18 H 3.627895 4.615857 0.000000 19 H 2.651101 3.070294 4.944877 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): 1.7267211 0.8379121 0.7037134 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 343.9163493321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 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) = -0.396050687002E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.36D-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 0.002746519 0.002793286 -0.000538728 2 6 -0.001436246 0.002017843 0.003071638 3 6 0.001763972 -0.002843645 -0.007146574 4 6 -0.001086188 -0.006067456 -0.007275031 5 6 -0.003809560 0.001150874 0.004317386 6 6 0.000678028 -0.002474186 0.002423407 7 1 0.000780977 -0.000684988 0.000411067 8 1 -0.000105629 -0.000042028 -0.000000448 9 1 0.000067180 0.000057862 0.000040318 10 6 -0.020596689 0.000687077 -0.023304573 11 6 -0.038208116 -0.019584387 -0.023550642 12 1 -0.000236448 -0.000017642 0.000181598 13 1 -0.000131863 0.000240424 0.000031685 14 1 0.001823541 0.000965949 0.000268763 15 8 0.039722395 0.029631168 0.019533619 16 16 0.015098828 -0.007743959 0.032875432 17 8 0.005456112 0.003138791 0.001622617 18 1 -0.001719426 -0.001148446 -0.001533621 19 1 -0.000807385 -0.000076536 -0.001427914 ------------------------------------------------------------------- Cartesian Forces: Max 0.039722395 RMS 0.011743372 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= -0.0023375397 Current lowest Hessian eigenvalue = 0.0002821767 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007322 at pt 19 Maximum DWI gradient std dev = 0.002620059 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.65786 # 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 2.569015 -1.145163 -0.214819 2 6 0 1.459820 -1.378636 0.576156 3 6 0 0.547634 -0.327161 0.860241 4 6 0 0.803743 0.961945 0.342668 5 6 0 1.952341 1.185360 -0.458135 6 6 0 2.822311 0.145392 -0.735358 7 1 0 -1.147051 0.104434 2.162913 8 1 0 3.255856 -1.957106 -0.453755 9 1 0 1.255661 -2.375841 0.962473 10 6 0 -0.760579 -0.607138 1.432052 11 6 0 -0.298470 1.929237 0.415491 12 1 0 2.131723 2.178150 -0.868716 13 1 0 3.697595 0.304372 -1.361577 14 1 0 -0.749325 2.103421 1.400167 15 8 0 -1.556777 1.243673 -0.344418 16 16 0 -1.988018 -0.279170 -0.203324 17 8 0 -1.756035 -1.358985 -1.132838 18 1 0 -0.183137 2.854543 -0.157032 19 1 0 -0.919357 -1.620408 1.798009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382195 0.000000 3 C 2.431226 1.420700 0.000000 4 C 2.804795 2.441982 1.412540 0.000000 5 C 2.422979 2.808275 2.449293 1.417912 0.000000 6 C 1.414444 2.428809 2.818404 2.429715 1.383920 7 H 4.585221 3.393093 2.180639 2.802538 4.200538 8 H 1.089997 2.149671 3.423123 3.894612 3.402097 9 H 2.150693 1.088732 2.169986 3.424792 3.896875 10 C 3.753379 2.501588 1.454915 2.468984 3.761089 11 C 4.251082 3.749591 2.450516 1.468276 2.526406 12 H 3.415144 3.897414 3.431503 2.170285 1.089214 13 H 2.165618 3.405138 3.906094 3.422168 2.153663 14 H 4.916590 4.205240 2.807374 2.198475 3.405161 15 O 4.769223 4.101685 2.889164 2.474573 3.511444 16 S 4.638602 3.701893 2.750092 3.103612 4.211438 17 O 4.426571 3.641809 3.216196 3.757166 4.547633 18 H 4.855444 4.599640 3.419374 2.192160 2.727105 19 H 4.055376 2.685491 2.168861 3.428649 4.605341 6 7 8 9 10 6 C 0.000000 7 H 4.915027 0.000000 8 H 2.165123 5.521095 0.000000 9 H 3.419596 3.655933 2.486327 0.000000 10 C 4.254535 1.090804 4.637934 2.722873 0.000000 11 C 3.774366 2.665235 5.337836 4.609578 2.771307 12 H 2.151000 4.923559 4.305369 4.985937 4.627826 13 H 1.087910 5.994382 2.476601 4.306715 5.339526 14 H 4.599014 2.176216 5.997198 4.927000 2.710770 15 O 4.531607 2.784322 5.780862 4.766408 2.686127 16 S 4.858249 2.540365 5.511479 4.034422 2.070900 17 O 4.835534 3.657107 5.092932 3.807182 2.852169 18 H 4.087381 3.724832 5.921713 5.538984 3.852514 19 H 4.851400 1.777661 4.755650 2.449388 1.088967 11 12 13 14 15 11 C 0.000000 12 H 2.759889 0.000000 13 H 4.665480 2.491167 0.000000 14 H 1.096903 3.667950 5.535243 0.000000 15 O 1.621973 3.840985 5.433721 2.105878 0.000000 16 S 2.848608 4.842875 5.831662 3.127664 1.589002 17 O 3.915894 5.262675 5.706239 4.406567 2.726745 18 H 1.094201 2.514475 4.797332 1.819237 2.125301 19 H 3.859642 5.554237 5.916419 3.748878 3.633078 16 17 18 19 16 S 0.000000 17 O 1.443542 0.000000 18 H 3.616614 4.602176 0.000000 19 H 2.635582 3.059124 4.938562 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): 1.7328932 0.8404633 0.7048468 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 344.1998725787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 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) = -0.456309618379E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.11D-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 0.002695241 0.002556694 -0.000187388 2 6 -0.001146868 0.001638141 0.002966732 3 6 0.000662214 -0.003388949 -0.007153366 4 6 -0.002097601 -0.005438671 -0.007717171 5 6 -0.003533868 0.001191355 0.004128157 6 6 0.000643274 -0.002006754 0.002564835 7 1 0.000626497 -0.000700185 0.000198021 8 1 -0.000081207 -0.000033110 0.000016262 9 1 0.000107863 0.000035374 0.000064620 10 6 -0.019624212 0.000307948 -0.023164335 11 6 -0.034980726 -0.018527207 -0.022331066 12 1 -0.000218588 0.000002254 0.000197119 13 1 -0.000126682 0.000251304 0.000052692 14 1 0.001680662 0.000869722 0.000016460 15 8 0.036854570 0.028090027 0.017757148 16 16 0.015122958 -0.007523488 0.033644408 17 8 0.005788250 0.003822645 0.001880062 18 1 -0.001485236 -0.001026065 -0.001414448 19 1 -0.000886541 -0.000121032 -0.001518740 ------------------------------------------------------------------- Cartesian Forces: Max 0.036854570 RMS 0.011205576 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 = 0.000007445 at pt 29 Maximum DWI gradient std dev = 0.002563400 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.92366 # 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 2.570488 -1.143807 -0.214813 2 6 0 1.459260 -1.377839 0.577762 3 6 0 0.547714 -0.329147 0.856230 4 6 0 0.802336 0.959028 0.338285 5 6 0 1.950455 1.186022 -0.455915 6 6 0 2.822656 0.144418 -0.733891 7 1 0 -1.143547 0.099942 2.163764 8 1 0 3.255442 -1.957276 -0.453567 9 1 0 1.256517 -2.375694 0.963008 10 6 0 -0.771161 -0.607117 1.419284 11 6 0 -0.316691 1.919460 0.403533 12 1 0 2.130366 2.178248 -0.867351 13 1 0 3.696812 0.306064 -1.361130 14 1 0 -0.739106 2.108977 1.400293 15 8 0 -1.542264 1.254880 -0.337531 16 16 0 -1.984885 -0.280699 -0.196254 17 8 0 -1.753548 -1.357232 -1.132000 18 1 0 -0.192050 2.848145 -0.165897 19 1 0 -0.925426 -1.621393 1.787728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384837 0.000000 3 C 2.429490 1.417116 0.000000 4 C 2.802534 2.439231 1.411558 0.000000 5 C 2.422948 2.807694 2.446455 1.414375 0.000000 6 C 1.411578 2.428281 2.815690 2.427930 1.386703 7 H 4.582423 3.387307 2.180396 2.803010 4.197039 8 H 1.089907 2.150734 3.420258 3.892248 3.403428 9 H 2.152052 1.088684 2.168446 3.423000 3.896243 10 C 3.758315 2.505384 1.460729 2.469264 3.760174 11 C 4.254616 3.749205 2.451196 1.476112 2.533087 12 H 3.414024 3.896728 3.429657 2.168806 1.089110 13 H 2.164434 3.406093 3.903460 3.419410 2.154879 14 H 4.913510 4.203244 2.810046 2.196881 3.395746 15 O 4.762719 4.096111 2.881356 2.457927 3.495402 16 S 4.636457 3.696614 2.743014 3.096976 4.207802 17 O 4.425390 3.639485 3.210268 3.749580 4.543663 18 H 4.854863 4.597695 3.418651 2.193574 2.727103 19 H 4.057052 2.685156 2.169730 3.427042 4.602847 6 7 8 9 10 6 C 0.000000 7 H 4.912143 0.000000 8 H 2.164025 5.516673 0.000000 9 H 3.418072 3.651150 2.485449 0.000000 10 C 4.256347 1.092179 4.641555 2.729016 0.000000 11 C 3.781534 2.663222 5.340771 4.608290 2.760776 12 H 2.152566 4.921943 4.305760 4.985199 4.626642 13 H 1.087983 5.991364 2.478142 4.306795 5.341103 14 H 4.593515 2.186935 5.993966 4.928083 2.716350 15 O 4.521366 2.783763 5.774893 4.765044 2.673581 16 S 4.856154 2.534251 5.508008 4.029836 2.046861 17 O 4.832710 3.654794 5.090217 3.806155 2.834926 18 H 4.089158 3.726297 5.921151 5.537261 3.845387 19 H 4.850233 1.775380 4.755615 2.451532 1.090094 11 12 13 14 15 11 C 0.000000 12 H 2.769513 0.000000 13 H 4.671754 2.490510 0.000000 14 H 1.099037 3.657988 5.527506 0.000000 15 O 1.578883 3.823811 5.421800 2.096325 0.000000 16 S 2.825477 4.840670 5.829486 3.132329 1.604331 17 O 3.893473 5.258750 5.703112 4.410919 2.738422 18 H 1.096467 2.516827 4.797291 1.816202 2.095478 19 H 3.850220 5.551989 5.915698 3.755061 3.629072 16 17 18 19 16 S 0.000000 17 O 1.445012 0.000000 18 H 3.606223 4.588772 0.000000 19 H 2.618416 3.046371 4.932672 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): 1.7393497 0.8431160 0.7059751 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 344.4988140265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 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) = -0.511848852186E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-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 0.002549822 0.002249059 0.000237557 2 6 -0.000814739 0.001177194 0.002746533 3 6 -0.000500208 -0.003749255 -0.007117773 4 6 -0.003005754 -0.004859277 -0.007920557 5 6 -0.003155499 0.001155847 0.003765493 6 6 0.000589227 -0.001421312 0.002666259 7 1 0.000451104 -0.000703749 -0.000009477 8 1 -0.000044524 -0.000015840 0.000042153 9 1 0.000148370 0.000013438 0.000096186 10 6 -0.018057123 -0.000183690 -0.022324473 11 6 -0.029513525 -0.016073466 -0.019819071 12 1 -0.000191595 0.000024176 0.000216220 13 1 -0.000110682 0.000256262 0.000084284 14 1 0.001470253 0.000741169 -0.000193949 15 8 0.031629109 0.024879219 0.014685441 16 16 0.014604716 -0.007021844 0.033541274 17 8 0.006047101 0.004550966 0.002119002 18 1 -0.001164177 -0.000845926 -0.001251458 19 1 -0.000931875 -0.000172970 -0.001563642 ------------------------------------------------------------------- Cartesian Forces: Max 0.033541274 RMS 0.010137862 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 = 0.000007441 at pt 29 Maximum DWI gradient std dev = 0.002796982 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.18941 # 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 2.572067 -1.142458 -0.214510 2 6 0 1.458835 -1.377237 0.579435 3 6 0 0.547053 -0.331615 0.851634 4 6 0 0.800191 0.956021 0.333186 5 6 0 1.948559 1.186734 -0.453646 6 6 0 2.823017 0.143699 -0.732146 7 1 0 -1.140873 0.094761 2.163251 8 1 0 3.255297 -1.957303 -0.453105 9 1 0 1.257804 -2.375685 0.963894 10 6 0 -0.782170 -0.607446 1.405337 11 6 0 -0.333525 1.910208 0.391755 12 1 0 2.129044 2.178532 -0.865613 13 1 0 3.696084 0.308028 -1.360327 14 1 0 -0.729085 2.114330 1.398996 15 8 0 -1.528590 1.265880 -0.331368 16 16 0 -1.981478 -0.282313 -0.188238 17 8 0 -1.750569 -1.354855 -1.130928 18 1 0 -0.199583 2.842327 -0.174698 19 1 0 -0.932597 -1.622948 1.775728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387356 0.000000 3 C 2.427923 1.413776 0.000000 4 C 2.800559 2.436913 1.410983 0.000000 5 C 2.423032 2.807318 2.444045 1.411057 0.000000 6 C 1.408943 2.427856 2.813235 2.426236 1.389302 7 H 4.579343 3.381381 2.179732 2.803326 4.193464 8 H 1.089818 2.151718 3.417571 3.890148 3.404781 9 H 2.153317 1.088632 2.167023 3.421617 3.895817 10 C 3.763117 2.509342 1.466119 2.469374 3.759226 11 C 4.257792 3.749010 2.452076 1.482976 2.538902 12 H 3.413089 3.896259 3.428187 2.167372 1.089015 13 H 2.163381 3.407063 3.901065 3.416735 2.155931 14 H 4.909957 4.201156 2.812611 2.194611 3.385630 15 O 4.757010 4.091497 2.873984 2.441489 3.480199 16 S 4.634147 3.691062 2.734453 3.089181 4.204014 17 O 4.423813 3.636773 3.202599 3.740342 4.538936 18 H 4.854085 4.596063 3.418294 2.194458 2.726411 19 H 4.058890 2.685226 2.170451 3.425575 4.600596 6 7 8 9 10 6 C 0.000000 7 H 4.908986 0.000000 8 H 2.163085 5.512041 0.000000 9 H 3.416685 3.646260 2.484534 0.000000 10 C 4.257984 1.093708 4.645112 2.735513 0.000000 11 C 3.787805 2.661927 5.343321 4.607445 2.750857 12 H 2.154056 4.920211 4.306244 4.984681 4.625371 13 H 1.088054 5.988091 2.479732 4.306916 5.342448 14 H 4.587219 2.198252 5.990306 4.929226 2.722301 15 O 4.511807 2.782978 5.769689 4.764735 2.661323 16 S 4.853915 2.525530 5.504504 4.025241 2.020775 17 O 4.829325 3.650306 5.087346 3.805350 2.815859 18 H 4.090165 3.728425 5.920317 5.536065 3.838861 19 H 4.849238 1.773155 4.755833 2.454291 1.091358 11 12 13 14 15 11 C 0.000000 12 H 2.777988 0.000000 13 H 4.677021 2.489808 0.000000 14 H 1.101212 3.647119 5.518941 0.000000 15 O 1.538261 3.807445 5.410495 2.086441 0.000000 16 S 2.803442 4.838490 5.827264 3.135554 1.619413 17 O 3.871333 5.254200 5.699459 4.413524 2.748968 18 H 1.098934 2.518033 4.796312 1.812972 2.067847 19 H 3.841544 5.549917 5.915082 3.761727 3.624968 16 17 18 19 16 S 0.000000 17 O 1.446489 0.000000 18 H 3.597042 4.575617 0.000000 19 H 2.598964 3.031435 4.927490 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): 1.7462355 0.8459112 0.7070949 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 344.8142892256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 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) = -0.560000746083E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 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=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-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 0.002327541 0.001902479 0.000717005 2 6 -0.000476846 0.000666116 0.002413517 3 6 -0.001621532 -0.003920111 -0.007066778 4 6 -0.003664368 -0.004372636 -0.007846593 5 6 -0.002682633 0.001034580 0.003237122 6 6 0.000534939 -0.000775121 0.002721865 7 1 0.000275663 -0.000700530 -0.000184778 8 1 0.000005156 0.000010494 0.000079924 9 1 0.000184949 -0.000005857 0.000133689 10 6 -0.015920816 -0.000782222 -0.020707669 11 6 -0.022117361 -0.012270552 -0.016132360 12 1 -0.000155294 0.000046498 0.000238543 13 1 -0.000081346 0.000253598 0.000127093 14 1 0.001215087 0.000600177 -0.000332046 15 8 0.024262668 0.020192439 0.010450497 16 16 0.013378553 -0.006298193 0.032450486 17 8 0.006240878 0.005270339 0.002302117 18 1 -0.000777598 -0.000618880 -0.001052243 19 1 -0.000927641 -0.000232620 -0.001549391 ------------------------------------------------------------------- Cartesian Forces: Max 0.032450486 RMS 0.008630376 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 = 0.000007031 at pt 29 Maximum DWI gradient std dev = 0.003437741 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 3.45502 # 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 2.573821 -1.141072 -0.213735 2 6 0 1.458570 -1.376913 0.581188 3 6 0 0.545387 -0.334738 0.845993 4 6 0 0.797147 0.952665 0.327063 5 6 0 1.946636 1.187480 -0.451330 6 6 0 2.823431 0.143328 -0.729965 7 1 0 -1.139137 0.088403 2.161233 8 1 0 3.255660 -1.957038 -0.452094 9 1 0 1.259708 -2.375840 0.965367 10 6 0 -0.793854 -0.608376 1.389721 11 6 0 -0.347927 1.902220 0.380476 12 1 0 2.127801 2.179088 -0.863243 13 1 0 3.695546 0.310386 -1.358868 14 1 0 -0.719185 2.119622 1.396365 15 8 0 -1.516567 1.276354 -0.326526 16 16 0 -1.977763 -0.284062 -0.178810 17 8 0 -1.746781 -1.351501 -1.129523 18 1 0 -0.205058 2.837420 -0.183550 19 1 0 -0.941115 -1.625458 1.761343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389715 0.000000 3 C 2.426468 1.410729 0.000000 4 C 2.798709 2.434952 1.410701 0.000000 5 C 2.423214 2.807207 2.442068 1.407963 0.000000 6 C 1.406586 2.427571 2.810992 2.424492 1.391639 7 H 4.575822 3.375171 2.178652 2.803626 4.189922 8 H 1.089734 2.152615 3.415036 3.888154 3.406103 9 H 2.154490 1.088575 2.165780 3.420576 3.895658 10 C 3.767768 2.513521 1.471082 2.469286 3.758305 11 C 4.260438 3.749191 2.453304 1.488524 2.543182 12 H 3.412368 3.896074 3.427075 2.166006 1.088935 13 H 2.162482 3.408058 3.898859 3.414031 2.156758 14 H 4.905960 4.199154 2.815304 2.191908 3.374829 15 O 4.752677 4.088424 2.867415 2.425948 3.466590 16 S 4.631696 3.685147 2.723798 3.079858 4.200073 17 O 4.421601 3.633381 3.192257 3.728591 4.532957 18 H 4.852987 4.594898 3.418438 2.194868 2.724665 19 H 4.060830 2.685708 2.171062 3.424241 4.598657 6 7 8 9 10 6 C 0.000000 7 H 4.905506 0.000000 8 H 2.162307 5.507046 0.000000 9 H 3.415493 3.641023 2.483630 0.000000 10 C 4.259446 1.095424 4.648628 2.742467 0.000000 11 C 3.792663 2.662149 5.345362 4.607428 2.742357 12 H 2.155453 4.918465 4.306813 4.984453 4.624053 13 H 1.088123 5.984526 2.481320 4.307109 5.343555 14 H 4.580081 2.210708 5.986264 4.930615 2.729028 15 O 4.503564 2.782557 5.765825 4.766047 2.649533 16 S 4.851587 2.513529 5.501114 4.020683 1.991761 17 O 4.825039 3.643026 5.084290 3.804840 2.794083 18 H 4.090042 3.731971 5.919081 5.535669 3.833455 19 H 4.848404 1.771001 4.756277 2.457697 1.092814 11 12 13 14 15 11 C 0.000000 12 H 2.784371 0.000000 13 H 4.680698 2.489079 0.000000 14 H 1.103234 3.635202 5.509492 0.000000 15 O 1.502425 3.792678 5.400458 2.077323 0.000000 16 S 2.783702 4.836446 5.825147 3.137338 1.633836 17 O 3.850142 5.248652 5.695032 4.414154 2.757431 18 H 1.101425 2.517462 4.793953 1.809888 2.043875 19 H 3.834472 5.548086 5.914544 3.769361 3.620891 16 17 18 19 16 S 0.000000 17 O 1.447976 0.000000 18 H 3.589729 4.562766 0.000000 19 H 2.576466 3.013513 4.923583 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): 1.7536963 0.8488777 0.7081796 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 345.1430058849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= -0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 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) = -0.598936765060E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.31D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 0.002054747 0.001547886 0.001223974 2 6 -0.000177407 0.000139587 0.001961779 3 6 -0.002574981 -0.003906030 -0.006992373 4 6 -0.003940256 -0.003960168 -0.007442320 5 6 -0.002115699 0.000821443 0.002550963 6 6 0.000513858 -0.000145822 0.002716286 7 1 0.000127176 -0.000694933 -0.000296184 8 1 0.000068568 0.000045459 0.000133574 9 1 0.000212414 -0.000020729 0.000172827 10 6 -0.013187847 -0.001478087 -0.018148885 11 6 -0.013705400 -0.007567778 -0.011733519 12 1 -0.000109246 0.000066350 0.000260848 13 1 -0.000034990 0.000240242 0.000180921 14 1 0.000938203 0.000467664 -0.000384321 15 8 0.015569578 0.014588357 0.005563830 16 16 0.011219600 -0.005370158 0.030151550 17 8 0.006365698 0.005899513 0.002368812 18 1 -0.000370741 -0.000372729 -0.000830336 19 1 -0.000853276 -0.000300067 -0.001457425 ------------------------------------------------------------------- Cartesian Forces: Max 0.030151550 RMS 0.006900246 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 = 0.000005832 at pt 33 Maximum DWI gradient std dev = 0.004456424 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.72027 # 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 2.575841 -1.139612 -0.212187 2 6 0 1.458497 -1.377031 0.582952 3 6 0 0.542351 -0.338742 0.838688 4 6 0 0.793079 0.948686 0.319620 5 6 0 1.944749 1.188192 -0.449077 6 6 0 2.823998 0.143444 -0.727140 7 1 0 -1.138344 0.080129 2.157824 8 1 0 3.257017 -1.956209 -0.449963 9 1 0 1.262461 -2.376206 0.967753 10 6 0 -0.806058 -0.610373 1.372412 11 6 0 -0.358259 1.896681 0.370247 12 1 0 2.126800 2.180026 -0.859892 13 1 0 3.695548 0.313237 -1.356212 14 1 0 -0.709523 2.125048 1.392500 15 8 0 -1.507587 1.285696 -0.323929 16 16 0 -1.973942 -0.285953 -0.167579 17 8 0 -1.741725 -1.346662 -1.127698 18 1 0 -0.207438 2.833963 -0.192448 19 1 0 -0.950830 -1.629586 1.744127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391788 0.000000 3 C 2.425039 1.408108 0.000000 4 C 2.796793 2.433328 1.410591 0.000000 5 C 2.423441 2.807471 2.440611 1.405205 0.000000 6 C 1.404632 2.427505 2.808955 2.422551 1.393520 7 H 4.571640 3.368548 2.177225 2.804243 4.186788 8 H 1.089664 2.153378 3.412657 3.886086 3.407244 9 H 2.155548 1.088509 2.164827 3.419840 3.895877 10 C 3.772041 2.517781 1.475416 2.469063 3.757605 11 C 4.262306 3.750071 2.455127 1.492259 2.545013 12 H 3.411914 3.896290 3.426345 2.164777 1.088873 13 H 2.161783 3.409070 3.896833 3.411237 2.157253 14 H 4.901698 4.197646 2.818538 2.189226 3.363667 15 O 4.750683 4.087811 2.862293 2.412632 3.455979 16 S 4.629390 3.679047 2.710552 3.068892 4.196246 17 O 4.418417 3.628865 3.177983 3.713298 4.525052 18 H 4.851426 4.594459 3.419281 2.194884 2.721457 19 H 4.062591 2.686441 2.171564 3.423146 4.597216 6 7 8 9 10 6 C 0.000000 7 H 4.901752 0.000000 8 H 2.161684 5.501492 0.000000 9 H 3.414629 3.635067 2.482855 0.000000 10 C 4.260712 1.097305 4.651978 2.749671 0.000000 11 C 3.795373 2.665301 5.346749 4.608830 2.736819 12 H 2.156704 4.917046 4.307420 4.984638 4.622895 13 H 1.088191 5.980744 2.482737 4.307415 5.344427 14 H 4.572242 2.225153 5.982037 4.932587 2.737197 15 O 4.497771 2.783672 5.764311 4.769815 2.639089 16 S 4.849507 2.497947 5.498402 4.016521 1.959789 17 O 4.819407 3.632417 5.081170 3.804735 2.769141 18 H 4.088324 3.738177 5.917306 5.536473 3.830219 19 H 4.847692 1.769020 4.756751 2.461474 1.094499 11 12 13 14 15 11 C 0.000000 12 H 2.787301 0.000000 13 H 4.682019 2.488414 0.000000 14 H 1.104780 3.622294 5.499338 0.000000 15 O 1.475173 3.780985 5.392949 2.070638 0.000000 16 S 2.768317 4.834918 5.823658 3.137758 1.646819 17 O 3.831069 5.241634 5.689588 4.412438 2.762278 18 H 1.103571 2.514316 4.789750 1.807404 2.026031 19 H 3.830568 5.546698 5.914008 3.778777 3.617417 16 17 18 19 16 S 0.000000 17 O 1.449434 0.000000 18 H 3.585391 4.550424 0.000000 19 H 2.550829 2.992146 4.922015 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): 1.7617103 0.8519476 0.7091463 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 345.4684744812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 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) = -0.628552668405E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-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 0.001789340 0.001220129 0.001699133 2 6 0.000027355 -0.000344091 0.001392841 3 6 -0.003159055 -0.003710090 -0.006825269 4 6 -0.003761434 -0.003541716 -0.006687226 5 6 -0.001486840 0.000531961 0.001758567 6 6 0.000578673 0.000345137 0.002630142 7 1 0.000044473 -0.000688256 -0.000304301 8 1 0.000143072 0.000084344 0.000205366 9 1 0.000222718 -0.000029926 0.000201541 10 6 -0.009894633 -0.002224466 -0.014506280 11 6 -0.006243587 -0.003142040 -0.007685132 12 1 -0.000055779 0.000077792 0.000273067 13 1 0.000030354 0.000212900 0.000241633 14 1 0.000669437 0.000363990 -0.000366237 15 8 0.007452571 0.009266031 0.001208610 16 16 0.007974315 -0.004204370 0.026421078 17 8 0.006389729 0.006317040 0.002231353 18 1 -0.000031066 -0.000163706 -0.000619162 19 1 -0.000689644 -0.000370663 -0.001269725 ------------------------------------------------------------------- Cartesian Forces: Max 0.026421078 RMS 0.005294347 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 = 0.000003858 at pt 33 Maximum DWI gradient std dev = 0.004970535 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 3.98487 # 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 2.578242 -1.138085 -0.209530 2 6 0 1.458606 -1.377799 0.584448 3 6 0 0.537849 -0.343699 0.829310 4 6 0 0.788144 0.944021 0.310905 5 6 0 1.943094 1.188719 -0.447175 6 6 0 2.824943 0.144111 -0.723535 7 1 0 -1.137832 0.069222 2.154181 8 1 0 3.260100 -1.954496 -0.445799 9 1 0 1.266114 -2.376832 0.971191 10 6 0 -0.817563 -0.614051 1.354988 11 6 0 -0.363529 1.894430 0.361356 12 1 0 2.126352 2.181349 -0.855418 13 1 0 3.696755 0.316488 -1.351652 14 1 0 -0.700572 2.130775 1.387476 15 8 0 -1.502864 1.293323 -0.324172 16 16 0 -1.970775 -0.287798 -0.154858 17 8 0 -1.735011 -1.339908 -1.125545 18 1 0 -0.206173 2.832258 -0.201388 19 1 0 -0.960361 -1.636126 1.724972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393359 0.000000 3 C 2.423518 1.406098 0.000000 4 C 2.794721 2.432116 1.410537 0.000000 5 C 2.423614 2.808200 2.439760 1.403021 0.000000 6 C 1.403242 2.427736 2.807148 2.420428 1.394719 7 H 4.566610 3.361461 2.175706 2.805766 4.184785 8 H 1.089624 2.153920 3.410457 3.883885 3.407977 9 H 2.156450 1.088435 2.164284 3.419429 3.896564 10 C 3.775424 2.521505 1.478706 2.469008 3.757526 11 C 4.263340 3.751989 2.457780 1.494046 2.544063 12 H 3.411747 3.897003 3.426006 2.163813 1.088834 13 H 2.161318 3.410044 3.895013 3.408505 2.157358 14 H 4.897601 4.197260 2.822811 2.187160 3.352966 15 O 4.751875 4.090328 2.859173 2.402926 3.449738 16 S 4.628125 3.673599 2.695349 3.057115 4.193319 17 O 4.414065 3.622802 3.159080 3.694054 4.514709 18 H 4.849398 4.594954 3.420908 2.194664 2.716796 19 H 4.063503 2.686806 2.171914 3.422575 4.596523 6 7 8 9 10 6 C 0.000000 7 H 4.898004 0.000000 8 H 2.161168 5.495192 0.000000 9 H 3.414263 3.627892 2.482379 0.000000 10 C 4.261798 1.099156 4.654778 2.756158 0.000000 11 C 3.795650 2.673041 5.347561 4.612083 2.736043 12 H 2.157721 4.916672 4.307944 4.985330 4.622423 13 H 1.088256 5.977059 2.483668 4.307851 5.345173 14 H 4.564259 2.242550 5.978065 4.935551 2.747511 15 O 4.495563 2.788172 5.766189 4.776530 2.631975 16 S 4.848593 2.480507 5.497689 4.013664 1.927686 17 O 4.812183 3.619237 5.078474 3.805031 2.742558 18 H 4.084904 3.748474 5.915049 5.538699 3.830556 19 H 4.846953 1.767464 4.756668 2.464553 1.096319 11 12 13 14 15 11 C 0.000000 12 H 2.786103 0.000000 13 H 4.680834 2.487995 0.000000 14 H 1.105613 3.608966 5.489167 0.000000 15 O 1.459233 3.773860 5.389430 2.067544 0.000000 16 S 2.758955 4.834659 5.823949 3.137149 1.657574 17 O 3.814810 5.232814 5.683208 4.408059 2.762245 18 H 1.104972 2.508409 4.783833 1.805823 2.016136 19 H 3.831512 5.546109 5.913294 3.790902 3.615933 16 17 18 19 16 S 0.000000 17 O 1.450778 0.000000 18 H 3.584792 4.538544 0.000000 19 H 2.524418 2.968716 4.924035 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): 1.7698416 0.8548343 0.7098479 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 345.7571816672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000008 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) = -0.650650963298E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 0.001631045 0.000944886 0.002039619 2 6 0.000108440 -0.000698559 0.000754190 3 6 -0.003161865 -0.003344367 -0.006417014 4 6 -0.003235818 -0.003038320 -0.005717502 5 6 -0.000910693 0.000223726 0.001004912 6 6 0.000767518 0.000576098 0.002473770 7 1 0.000059565 -0.000675004 -0.000194745 8 1 0.000216358 0.000115345 0.000285705 9 1 0.000207764 -0.000034184 0.000198396 10 6 -0.006414211 -0.002872183 -0.010092232 11 6 -0.001848811 -0.000445727 -0.005147980 12 1 -0.000006177 0.000072229 0.000258685 13 1 0.000105722 0.000174622 0.000297784 14 1 0.000449865 0.000295603 -0.000326421 15 8 0.002106810 0.005549219 -0.001280843 16 16 0.003987254 -0.002796738 0.021501313 17 8 0.006242085 0.006428683 0.001836901 18 1 0.000146994 -0.000050459 -0.000473200 19 1 -0.000451845 -0.000424871 -0.001001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.021501313 RMS 0.004024810 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 = 0.000002012 at pt 33 Maximum DWI gradient std dev = 0.004010456 at pt 35 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 4.24928 # 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 2.581281 -1.136543 -0.205596 2 6 0 1.458839 -1.379314 0.585237 3 6 0 0.532431 -0.349418 0.818081 4 6 0 0.782729 0.938876 0.301220 5 6 0 1.941835 1.188878 -0.445914 6 6 0 2.826638 0.145171 -0.719098 7 1 0 -1.135881 0.055335 2.152619 8 1 0 3.265615 -1.951784 -0.438690 9 1 0 1.270316 -2.377786 0.975144 10 6 0 -0.826587 -0.619817 1.340234 11 6 0 -0.365236 1.894593 0.352953 12 1 0 2.126664 2.182780 -0.850268 13 1 0 3.699941 0.319922 -1.344584 14 1 0 -0.692643 2.136911 1.381123 15 8 0 -1.501990 1.299404 -0.326573 16 16 0 -1.969368 -0.289203 -0.141678 17 8 0 -1.726544 -1.331056 -1.123413 18 1 0 -0.202451 2.831568 -0.211048 19 1 0 -0.967429 -1.645507 1.706042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394356 0.000000 3 C 2.421831 1.404683 0.000000 4 C 2.792671 2.431418 1.410495 0.000000 5 C 2.423680 2.809300 2.439356 1.401512 0.000000 6 C 1.402381 2.428213 2.805517 2.418384 1.395289 7 H 4.560597 3.353726 2.174415 2.808805 4.184450 8 H 1.089617 2.154202 3.408422 3.881765 3.408255 9 H 2.157188 1.088354 2.164120 3.419380 3.897619 10 C 3.777586 2.523892 1.480773 2.469610 3.758439 11 C 4.264003 3.754954 2.461247 1.494623 2.541417 12 H 3.411771 3.898099 3.425930 2.163188 1.088809 13 H 2.161014 3.410887 3.893360 3.406156 2.157227 14 H 4.894053 4.198351 2.828366 2.185910 3.343247 15 O 4.756214 4.095539 2.857922 2.396674 3.447664 16 S 4.629306 3.670062 2.680254 3.046043 4.192230 17 O 4.408807 3.615036 3.136237 3.671324 4.501785 18 H 4.847174 4.596247 3.423132 2.194376 2.711375 19 H 4.062849 2.685859 2.172073 3.422808 4.596571 6 7 8 9 10 6 C 0.000000 7 H 4.894526 0.000000 8 H 2.160682 5.487857 0.000000 9 H 3.414367 3.618882 2.482262 0.000000 10 C 4.262876 1.100665 4.656697 2.760570 0.000000 11 C 3.794448 2.686179 5.348308 4.616857 2.740406 12 H 2.158477 4.918084 4.308274 4.986403 4.623261 13 H 1.088314 5.973743 2.483934 4.308345 5.346102 14 H 4.556676 2.263762 5.974692 4.939687 2.760283 15 O 4.497039 2.797881 5.771729 4.785590 2.630176 16 S 4.850131 2.465199 5.500677 4.013107 1.900347 17 O 4.803560 3.606016 5.076988 3.805359 2.717599 18 H 4.080469 3.763733 5.912678 5.541973 3.835112 19 H 4.845903 1.766543 4.755244 2.465349 1.098040 11 12 13 14 15 11 C 0.000000 12 H 2.782150 0.000000 13 H 4.678342 2.487928 0.000000 14 H 1.105915 3.595790 5.479573 0.000000 15 O 1.451969 3.771173 5.390345 2.067048 0.000000 16 S 2.754426 4.836350 5.827442 3.136076 1.666223 17 O 3.799687 5.221960 5.676388 4.400959 2.757661 18 H 1.105676 2.500861 4.777230 1.804951 2.012381 19 H 3.837420 5.546523 5.912154 3.806280 3.617980 16 17 18 19 16 S 0.000000 17 O 1.451973 0.000000 18 H 3.586924 4.525783 0.000000 19 H 2.501502 2.946346 4.929973 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): 1.7776177 0.8571436 0.7101680 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 345.9838904698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 0.000073 -0.000016 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) = -0.667404920083E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 0.001641889 0.000709509 0.002174380 2 6 0.000131917 -0.000874841 0.000138409 3 6 -0.002627706 -0.002856001 -0.005640458 4 6 -0.002610132 -0.002494155 -0.004783332 5 6 -0.000501238 -0.000049187 0.000423403 6 6 0.001043741 0.000569246 0.002306760 7 1 0.000146503 -0.000644527 -0.000031822 8 1 0.000270368 0.000128452 0.000349534 9 1 0.000169000 -0.000037739 0.000149850 10 6 -0.003417812 -0.003194515 -0.005874650 11 6 -0.000363634 0.000371707 -0.004049801 12 1 0.000023438 0.000047650 0.000208922 13 1 0.000170916 0.000138522 0.000337797 14 1 0.000303240 0.000244899 -0.000302038 15 8 -0.000424063 0.003443135 -0.001913661 16 16 0.000242925 -0.001331434 0.016368460 17 8 0.005843645 0.006293064 0.001269169 18 1 0.000167703 -0.000030543 -0.000411997 19 1 -0.000210698 -0.000433243 -0.000718924 ------------------------------------------------------------------- Cartesian Forces: Max 0.016368460 RMS 0.003062721 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 = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003715322 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 4.51386 # 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 2.585367 -1.135089 -0.200475 2 6 0 1.459225 -1.381488 0.584930 3 6 0 0.527066 -0.355527 0.805944 4 6 0 0.777200 0.933496 0.290835 5 6 0 1.940979 1.188496 -0.445453 6 6 0 2.829492 0.146365 -0.713766 7 1 0 -1.130868 0.038897 2.154888 8 1 0 3.273879 -1.948300 -0.428358 9 1 0 1.274428 -2.379200 0.978327 10 6 0 -0.832102 -0.627404 1.330081 11 6 0 -0.365768 1.895387 0.343920 12 1 0 2.127528 2.183792 -0.845505 13 1 0 3.705599 0.323482 -1.334730 14 1 0 -0.685598 2.143310 1.373234 15 8 0 -1.503916 1.304295 -0.329799 16 16 0 -1.970425 -0.289797 -0.129041 17 8 0 -1.716658 -1.320093 -1.121745 18 1 0 -0.198369 2.830510 -0.222538 19 1 0 -0.970617 -1.657240 1.689222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394909 0.000000 3 C 2.420165 1.403697 0.000000 4 C 2.791039 2.431214 1.410490 0.000000 5 C 2.423695 2.810444 2.439087 1.400545 0.000000 6 C 1.401852 2.428699 2.804028 2.416754 1.395522 7 H 4.553722 3.345272 2.173469 2.813489 4.185641 8 H 1.089629 2.154298 3.406671 3.880128 3.408285 9 H 2.157765 1.088273 2.164144 3.419625 3.898704 10 C 3.778814 2.524692 1.481882 2.471091 3.760317 11 C 4.264897 3.758537 2.465204 1.494800 2.538480 12 H 3.411840 3.899231 3.425916 2.162844 1.088787 13 H 2.160760 3.411483 3.891864 3.404423 2.157069 14 H 4.891183 4.200701 2.834882 2.185181 3.334396 15 O 4.763356 4.102483 2.858288 2.392941 3.448780 16 S 4.634098 3.669338 2.667579 3.036804 4.193392 17 O 4.403451 3.605931 3.111378 3.646007 4.486501 18 H 4.845168 4.597886 3.425618 2.194071 2.706051 19 H 4.060618 2.683213 2.172025 3.423779 4.597003 6 7 8 9 10 6 C 0.000000 7 H 4.891337 0.000000 8 H 2.160223 5.479408 0.000000 9 H 3.414657 3.607900 2.482386 0.000000 10 C 4.264187 1.101601 4.657891 2.762243 0.000000 11 C 3.793080 2.703985 5.349521 4.622208 2.748537 12 H 2.158985 4.921389 4.308401 4.987488 4.625516 13 H 1.088361 5.970748 2.483724 4.308748 5.347534 14 H 4.549639 2.288624 5.971973 4.944770 2.774920 15 O 4.501850 2.813194 5.780693 4.795677 2.634007 16 S 4.855032 2.455448 5.508443 4.015089 1.881168 17 O 4.794207 3.595320 5.077488 3.805076 2.696981 18 H 4.076013 3.783491 5.910660 5.545474 3.843099 19 H 4.844396 1.766184 4.752327 2.463092 1.099424 11 12 13 14 15 11 C 0.000000 12 H 2.777486 0.000000 13 H 4.675979 2.488052 0.000000 14 H 1.106004 3.583032 5.470599 0.000000 15 O 1.448679 3.771850 5.395454 2.067344 0.000000 16 S 2.752026 4.839956 5.834984 3.134903 1.673039 17 O 3.783172 5.208770 5.669883 4.391260 2.749518 18 H 1.106052 2.493217 4.771072 1.804474 2.011291 19 H 3.846666 5.547691 5.910545 3.824299 3.623747 16 17 18 19 16 S 0.000000 17 O 1.453055 0.000000 18 H 3.589601 4.510131 0.000000 19 H 2.485075 2.927760 4.938734 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): 1.7850203 0.8585522 0.7100638 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 346.1438843136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 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) = -0.680485378697E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 0.001765474 0.000502020 0.002127107 2 6 0.000190640 -0.000898676 -0.000350548 3 6 -0.001878561 -0.002339234 -0.004582505 4 6 -0.002043539 -0.002037999 -0.004014497 5 6 -0.000259696 -0.000278506 0.000018409 6 6 0.001324623 0.000466649 0.002177816 7 1 0.000228593 -0.000583396 0.000086944 8 1 0.000294113 0.000125396 0.000374963 9 1 0.000120980 -0.000045439 0.000070637 10 6 -0.001408497 -0.003061669 -0.002849585 11 6 -0.000182061 0.000241408 -0.003577767 12 1 0.000027203 0.000013816 0.000134151 13 1 0.000212369 0.000115438 0.000358710 14 1 0.000217603 0.000197306 -0.000287345 15 8 -0.001560040 0.002159850 -0.001620740 16 16 -0.002296745 -0.000174326 0.012124071 17 8 0.005176330 0.006041639 0.000698203 18 1 0.000114549 -0.000058496 -0.000396086 19 1 -0.000043336 -0.000385783 -0.000491938 ------------------------------------------------------------------- Cartesian Forces: Max 0.012124071 RMS 0.002405949 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 = 0.000000383 at pt 33 Maximum DWI gradient std dev = 0.003716067 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 4.77848 # 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 2.590718 -1.133843 -0.194536 2 6 0 1.459915 -1.384066 0.583454 3 6 0 0.522606 -0.361574 0.794255 4 6 0 0.771926 0.928054 0.280150 5 6 0 1.940454 1.187449 -0.445858 6 6 0 2.833701 0.147527 -0.707586 7 1 0 -1.122910 0.021630 2.160429 8 1 0 3.284433 -1.944507 -0.415654 9 1 0 1.277894 -2.381195 0.979439 10 6 0 -0.834446 -0.635695 1.324325 11 6 0 -0.366427 1.895566 0.334004 12 1 0 2.128365 2.183883 -0.842379 13 1 0 3.713653 0.327250 -1.322398 14 1 0 -0.679172 2.149531 1.364080 15 8 0 -1.508065 1.307977 -0.332722 16 16 0 -1.973684 -0.289552 -0.117519 17 8 0 -1.706278 -1.307370 -1.120873 18 1 0 -0.195408 2.828097 -0.236184 19 1 0 -0.970479 -1.669692 1.675316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395204 0.000000 3 C 2.418924 1.403024 0.000000 4 C 2.790116 2.431300 1.410533 0.000000 5 C 2.423717 2.811244 2.438780 1.399940 0.000000 6 C 1.401489 2.428960 2.802833 2.415732 1.395647 7 H 4.546648 3.336737 2.172786 2.819123 4.187608 8 H 1.089638 2.154340 3.405474 3.879232 3.408276 9 H 2.158149 1.088211 2.164168 3.419962 3.899446 10 C 3.779793 2.524488 1.482466 2.473064 3.762642 11 C 4.266307 3.762145 2.469188 1.494934 2.536003 12 H 3.411858 3.900011 3.425841 2.162661 1.088770 13 H 2.160520 3.411775 3.890691 3.403363 2.156965 14 H 4.888968 4.203733 2.841587 2.184627 3.326247 15 O 4.773007 4.110399 2.860262 2.391299 3.452478 16 S 4.642469 3.671366 2.658568 3.029699 4.196405 17 O 4.399134 3.596580 3.087097 3.619596 4.469722 18 H 4.843676 4.599371 3.428024 2.193741 2.701406 19 H 4.057782 2.679656 2.171806 3.425018 4.597409 6 7 8 9 10 6 C 0.000000 7 H 4.888367 0.000000 8 H 2.159859 5.470519 0.000000 9 H 3.414824 3.596133 2.482575 0.000000 10 C 4.265841 1.101980 4.658936 2.761828 0.000000 11 C 3.792278 2.723918 5.351348 4.627209 2.758090 12 H 2.159263 4.925746 4.308386 4.988212 4.628485 13 H 1.088397 5.967900 2.483403 4.308949 5.349543 14 H 4.543137 2.314959 5.969821 4.950307 2.789834 15 O 4.509778 2.831754 5.792545 4.805551 2.641482 16 S 4.863144 2.451468 5.520468 4.018837 1.869918 17 O 4.785284 3.587966 5.080401 3.803905 2.681460 18 H 4.072245 3.805295 5.909252 5.548431 3.852456 19 H 4.842757 1.766110 4.748890 2.458793 1.100386 11 12 13 14 15 11 C 0.000000 12 H 2.773263 0.000000 13 H 4.674434 2.488100 0.000000 14 H 1.106058 3.570981 5.462122 0.000000 15 O 1.446762 3.774995 5.404407 2.067465 0.000000 16 S 2.749888 4.844596 5.846193 3.133691 1.677859 17 O 3.764394 5.193351 5.664648 4.379509 2.738706 18 H 1.106335 2.486445 4.766010 1.804252 2.010759 19 H 3.856820 5.549023 5.908904 3.842941 3.631492 16 17 18 19 16 S 0.000000 17 O 1.454022 0.000000 18 H 3.591111 4.490823 0.000000 19 H 2.474968 2.913992 4.948199 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): 1.7923750 0.8589386 0.7095631 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 346.2470507104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000436 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 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) = -0.691204430541E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 0.001879120 0.000345039 0.001985945 2 6 0.000292742 -0.000838262 -0.000638216 3 6 -0.001220743 -0.001894289 -0.003539361 4 6 -0.001584209 -0.001721293 -0.003410949 5 6 -0.000125992 -0.000459081 -0.000258895 6 6 0.001542827 0.000374645 0.002082079 7 1 0.000257677 -0.000489312 0.000126590 8 1 0.000290704 0.000113746 0.000364232 9 1 0.000081831 -0.000055875 -0.000004513 10 6 -0.000373652 -0.002594751 -0.001250639 11 6 -0.000277884 -0.000088947 -0.003257393 12 1 0.000014541 -0.000016521 0.000056618 13 1 0.000230948 0.000104085 0.000364136 14 1 0.000171910 0.000155621 -0.000271781 15 8 -0.002172475 0.001306647 -0.001057151 16 16 -0.003427462 0.000427796 0.009204573 17 8 0.004332313 0.005731789 0.000229906 18 1 0.000056146 -0.000093358 -0.000385771 19 1 0.000031658 -0.000307681 -0.000339412 ------------------------------------------------------------------- Cartesian Forces: Max 0.009204573 RMS 0.001995258 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003865654 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26501 NET REACTION COORDINATE UP TO THIS POINT = 5.04349 # 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 2.597220 -1.132810 -0.188108 2 6 0 1.461044 -1.386808 0.581121 3 6 0 0.519309 -0.367332 0.783739 4 6 0 0.767121 0.922588 0.269460 5 6 0 1.940176 1.185740 -0.447097 6 6 0 2.839199 0.148631 -0.700672 7 1 0 -1.113354 0.005467 2.167216 8 1 0 3.296444 -1.940742 -0.401718 9 1 0 1.280670 -2.383760 0.978208 10 6 0 -0.834794 -0.643569 1.321265 11 6 0 -0.367485 1.894773 0.323443 12 1 0 2.128702 2.182878 -0.841538 13 1 0 3.723666 0.331311 -1.308137 14 1 0 -0.672946 2.155380 1.354130 15 8 0 -1.514086 1.310553 -0.334653 16 16 0 -1.978279 -0.288819 -0.107056 17 8 0 -1.696370 -1.293392 -1.120930 18 1 0 -0.193887 2.824128 -0.251625 19 1 0 -0.968645 -1.681260 1.664095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395394 0.000000 3 C 2.418296 1.402587 0.000000 4 C 2.789855 2.431455 1.410598 0.000000 5 C 2.423728 2.811548 2.438411 1.399557 0.000000 6 C 1.401203 2.428967 2.802068 2.415300 1.395757 7 H 4.539999 3.328912 2.172229 2.824673 4.189478 8 H 1.089632 2.154416 3.404909 3.878996 3.408285 9 H 2.158349 1.088176 2.164133 3.420233 3.899714 10 C 3.781042 2.524101 1.482847 2.474929 3.764829 11 C 4.268187 3.765460 2.472932 1.495122 2.534119 12 H 3.411784 3.900306 3.425674 2.162533 1.088766 13 H 2.160322 3.411844 3.889980 3.402877 2.156913 14 H 4.887195 4.206965 2.847963 2.184051 3.318588 15 O 4.784803 4.118956 2.863703 2.391522 3.458345 16 S 4.653395 3.675338 2.652853 3.024318 4.200505 17 O 4.396688 3.588170 3.065059 3.593403 4.452484 18 H 4.842692 4.600461 3.430166 2.193380 2.697545 19 H 4.055471 2.676364 2.171507 3.426065 4.597615 6 7 8 9 10 6 C 0.000000 7 H 4.885485 0.000000 8 H 2.159612 5.462003 0.000000 9 H 3.414771 3.585177 2.482701 0.000000 10 C 4.267791 1.102033 4.660306 2.760641 0.000000 11 C 3.792183 2.743228 5.353635 4.631520 2.767166 12 H 2.159354 4.929975 4.308283 4.988468 4.631288 13 H 1.088423 5.964982 2.483210 4.308968 5.351980 14 H 4.537005 2.340341 5.968021 4.955979 2.803818 15 O 4.520523 2.850121 5.806601 4.814791 2.649924 16 S 4.873587 2.450921 5.535195 4.023348 1.863735 17 O 4.777807 3.583134 5.085718 3.802375 2.670000 18 H 4.069341 3.826364 5.908377 5.550576 3.861303 19 H 4.841519 1.766103 4.746146 2.454255 1.101023 11 12 13 14 15 11 C 0.000000 12 H 2.769681 0.000000 13 H 4.673755 2.487956 0.000000 14 H 1.106136 3.559627 5.453905 0.000000 15 O 1.445370 3.779919 5.416699 2.067181 0.000000 16 S 2.747374 4.849335 5.859977 3.132582 1.680853 17 O 3.743867 5.176262 5.661404 4.366617 2.726167 18 H 1.106589 2.480648 4.762097 1.804208 2.010156 19 H 3.866104 5.550074 5.907824 3.860483 3.639155 16 17 18 19 16 S 0.000000 17 O 1.454847 0.000000 18 H 3.591016 4.468458 0.000000 19 H 2.468852 2.904547 4.956688 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): 1.8000381 0.8584336 0.7087396 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 346.3112397655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 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) = -0.700377411741E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.001911152 0.000248943 0.001832066 2 6 0.000393462 -0.000748860 -0.000734545 3 6 -0.000751128 -0.001554470 -0.002727345 4 6 -0.001229686 -0.001499984 -0.002944557 5 6 -0.000044704 -0.000577271 -0.000443716 6 6 0.001664069 0.000316749 0.001991300 7 1 0.000245469 -0.000381795 0.000115930 8 1 0.000272451 0.000099741 0.000336766 9 1 0.000058510 -0.000061977 -0.000052561 10 6 0.000068313 -0.002037401 -0.000582979 11 6 -0.000343835 -0.000335163 -0.002964990 12 1 -0.000000449 -0.000038207 -0.000006198 13 1 0.000233188 0.000097371 0.000358835 14 1 0.000151241 0.000126141 -0.000254690 15 8 -0.002501753 0.000784521 -0.000468613 16 16 -0.003635089 0.000554763 0.007289600 17 8 0.003442284 0.005356159 -0.000136851 18 1 0.000015950 -0.000118180 -0.000369539 19 1 0.000050554 -0.000231080 -0.000237913 ------------------------------------------------------------------- Cartesian Forces: Max 0.007289600 RMS 0.001713517 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004234809 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 5.30887 # 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 2.604619 -1.131911 -0.181307 2 6 0 1.462653 -1.389578 0.578369 3 6 0 0.517032 -0.372786 0.774332 4 6 0 0.762822 0.917095 0.258807 5 6 0 1.940105 1.183477 -0.449078 6 6 0 2.845768 0.149708 -0.693142 7 1 0 -1.103287 -0.008499 2.173658 8 1 0 3.309288 -1.937101 -0.387147 9 1 0 1.283057 -2.386727 0.975278 10 6 0 -0.834084 -0.650507 1.319425 11 6 0 -0.368798 1.893168 0.312470 12 1 0 2.128458 2.180887 -0.842950 13 1 0 3.735163 0.335651 -1.292393 14 1 0 -0.666398 2.161058 1.343715 15 8 0 -1.521622 1.312349 -0.335217 16 16 0 -1.983481 -0.288006 -0.097405 17 8 0 -1.687572 -1.278606 -1.121959 18 1 0 -0.193507 2.818828 -0.268470 19 1 0 -0.966257 -1.691195 1.655147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395560 0.000000 3 C 2.418168 1.402308 0.000000 4 C 2.790043 2.431589 1.410664 0.000000 5 C 2.423696 2.811444 2.437995 1.399305 0.000000 6 C 1.400955 2.428817 2.801694 2.415316 1.395876 7 H 4.533925 3.322103 2.171693 2.829442 4.190678 8 H 1.089614 2.154545 3.404821 3.879199 3.408299 9 H 2.158420 1.088162 2.164055 3.420412 3.899597 10 C 3.782674 2.523963 1.483162 2.476368 3.766593 11 C 4.270378 3.768466 2.476400 1.495380 2.532715 12 H 3.411617 3.900214 3.425426 2.162406 1.088779 13 H 2.160181 3.411813 3.889679 3.402809 2.156902 14 H 4.885579 4.210181 2.853956 2.183377 3.311137 15 O 4.798328 4.128068 2.868255 2.393277 3.465995 16 S 4.665820 3.680485 2.649467 3.020156 4.205171 17 O 4.396504 3.581528 3.045768 3.568200 4.435612 18 H 4.842050 4.601161 3.432011 2.192983 2.694307 19 H 4.054198 2.673954 2.171217 3.426757 4.597656 6 7 8 9 10 6 C 0.000000 7 H 4.882479 0.000000 8 H 2.159458 5.454176 0.000000 9 H 3.414556 3.575852 2.482736 0.000000 10 C 4.269904 1.101979 4.662107 2.759562 0.000000 11 C 3.792669 2.760404 5.356187 4.635239 2.775020 12 H 2.159320 4.933306 4.308125 4.988362 4.633499 13 H 1.088440 5.961757 2.483192 4.308886 5.354636 14 H 4.530963 2.363611 5.966311 4.961700 2.816666 15 O 4.533645 2.866025 5.822311 4.823565 2.657697 16 S 4.885503 2.451651 5.551294 4.028095 1.860088 17 O 4.772330 3.579895 5.093346 3.801443 2.661447 18 H 4.067154 3.845187 5.907835 5.552022 3.868855 19 H 4.840963 1.766096 4.744652 2.450592 1.101458 11 12 13 14 15 11 C 0.000000 12 H 2.766598 0.000000 13 H 4.673750 2.487649 0.000000 14 H 1.106253 3.548678 5.445633 0.000000 15 O 1.444248 3.786190 5.431751 2.066525 0.000000 16 S 2.744581 4.853794 5.875359 3.132004 1.682560 17 O 3.722486 5.158296 5.660471 4.353576 2.712849 18 H 1.106826 2.475584 4.759101 1.804280 2.009433 19 H 3.873939 5.550745 5.907576 3.876436 3.645718 16 17 18 19 16 S 0.000000 17 O 1.455527 0.000000 18 H 3.589665 4.444056 0.000000 19 H 2.464776 2.898765 4.963643 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): 1.8081008 0.8572400 0.7076546 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 346.3492149897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 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) = -0.708403454125E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 0.001863848 0.000198104 0.001701907 2 6 0.000467642 -0.000652358 -0.000701052 3 6 -0.000443447 -0.001297941 -0.002168672 4 6 -0.000960663 -0.001324546 -0.002590274 5 6 0.000016632 -0.000632150 -0.000558463 6 6 0.001686402 0.000280080 0.001886530 7 1 0.000218034 -0.000282958 0.000088072 8 1 0.000249106 0.000087383 0.000308141 9 1 0.000047824 -0.000060709 -0.000071688 10 6 0.000242191 -0.001547173 -0.000343406 11 6 -0.000343018 -0.000455696 -0.002685348 12 1 -0.000009765 -0.000051650 -0.000048511 13 1 0.000223997 0.000090591 0.000345688 14 1 0.000145661 0.000108858 -0.000238181 15 8 -0.002623127 0.000501707 0.000075558 16 16 -0.003419400 0.000423601 0.005938672 17 8 0.002596059 0.004916304 -0.000424270 18 1 -0.000007544 -0.000131825 -0.000348903 19 1 0.000049568 -0.000169623 -0.000165799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938672 RMS 0.001492471 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004565142 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 5.57442 # 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 2.612667 -1.131060 -0.174113 2 6 0 1.464724 -1.392284 0.575582 3 6 0 0.515532 -0.377965 0.765689 4 6 0 0.758988 0.911597 0.248103 5 6 0 1.940247 1.180813 -0.451692 6 6 0 2.853132 0.150772 -0.685124 7 1 0 -1.093225 -0.020002 2.179015 8 1 0 3.322632 -1.933547 -0.372042 9 1 0 1.285387 -2.389844 0.971565 10 6 0 -0.832801 -0.656462 1.318000 11 6 0 -0.370145 1.891050 0.301240 12 1 0 2.127832 2.178131 -0.846236 13 1 0 3.747700 0.340168 -1.275547 14 1 0 -0.659059 2.166903 1.333019 15 8 0 -1.530317 1.313697 -0.334182 16 16 0 -1.988868 -0.287388 -0.088423 17 8 0 -1.680252 -1.263396 -1.123957 18 1 0 -0.193908 2.812506 -0.286485 19 1 0 -0.963734 -1.699420 1.648135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.418336 1.402123 0.000000 4 C 2.790491 2.431702 1.410722 0.000000 5 C 2.423624 2.811093 2.437544 1.399130 0.000000 6 C 1.400732 2.428596 2.801570 2.415617 1.396006 7 H 4.528277 3.316211 2.171112 2.833194 4.191006 8 H 1.089593 2.154711 3.405007 3.879652 3.408309 9 H 2.158422 1.088159 2.163959 3.420527 3.899243 10 C 3.784560 2.524132 1.483446 2.477354 3.767916 11 C 4.272736 3.771245 2.479630 1.495691 2.531651 12 H 3.411386 3.899890 3.425119 2.162272 1.088805 13 H 2.160085 3.411751 3.889635 3.403004 2.156920 14 H 4.883871 4.213310 2.859700 2.182589 3.303629 15 O 4.813188 4.137666 2.873489 2.396175 3.475094 16 S 4.679023 3.686326 2.647590 3.016874 4.210170 17 O 4.398735 3.577139 3.029227 3.544437 4.419741 18 H 4.841612 4.601574 3.433582 2.192544 2.691530 19 H 4.053919 2.672472 2.170986 3.427137 4.597621 6 7 8 9 10 6 C 0.000000 7 H 4.879158 0.000000 8 H 2.159361 5.446957 0.000000 9 H 3.414260 3.568176 2.482711 0.000000 10 C 4.272030 1.101929 4.664206 2.758868 0.000000 11 C 3.793547 2.775067 5.358867 4.638553 2.781666 12 H 2.159213 4.935498 4.307935 4.988036 4.635104 13 H 1.088449 5.958042 2.483301 4.308765 5.357308 14 H 4.524729 2.384693 5.964461 4.967440 2.828746 15 O 4.548646 2.878535 5.839276 4.832120 2.664163 16 S 4.898266 2.452539 5.567973 4.032945 1.857615 17 O 4.769069 3.577744 5.103267 3.801988 2.655126 18 H 4.065488 3.861419 5.907487 5.552968 3.875087 19 H 4.841051 1.766082 4.744350 2.448056 1.101768 11 12 13 14 15 11 C 0.000000 12 H 2.763876 0.000000 13 H 4.674199 2.487245 0.000000 14 H 1.106406 3.537802 5.437012 0.000000 15 O 1.443293 3.793613 5.448980 2.065577 0.000000 16 S 2.741841 4.858013 5.891630 3.132480 1.683491 17 O 3.701093 5.140306 5.661895 4.341257 2.699562 18 H 1.107051 2.471079 4.756782 1.804428 2.008654 19 H 3.880456 5.551132 5.908082 3.891089 3.650955 16 17 18 19 16 S 0.000000 17 O 1.456079 0.000000 18 H 3.587541 4.418546 0.000000 19 H 2.461781 2.896205 4.969191 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): 1.8164415 0.8555249 0.7063466 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 346.3666266688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 0.000074 -0.000038 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) = -0.715495566054E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.76D-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 0.001766449 0.000173674 0.001600080 2 6 0.000514131 -0.000553550 -0.000597364 3 6 -0.000248909 -0.001094631 -0.001795739 4 6 -0.000755410 -0.001170450 -0.002318076 5 6 0.000070671 -0.000638485 -0.000621470 6 6 0.001631419 0.000251144 0.001761489 7 1 0.000188959 -0.000204046 0.000059347 8 1 0.000225239 0.000078125 0.000284313 9 1 0.000044404 -0.000053899 -0.000070118 10 6 0.000309047 -0.001173487 -0.000273192 11 6 -0.000296815 -0.000482108 -0.002421901 12 1 -0.000012213 -0.000058624 -0.000072862 13 1 0.000207268 0.000082364 0.000326128 14 1 0.000147803 0.000099808 -0.000223936 15 8 -0.002599505 0.000361584 0.000554152 16 16 -0.003056335 0.000209550 0.004888369 17 8 0.001839487 0.004435370 -0.000638542 18 1 -0.000020913 -0.000137727 -0.000326442 19 1 0.000045223 -0.000124612 -0.000114235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888369 RMS 0.001306994 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005037380 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 5.84003 # 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 2.621178 -1.130192 -0.166461 2 6 0 1.467227 -1.394843 0.573048 3 6 0 0.514605 -0.382879 0.757493 4 6 0 0.755571 0.906137 0.237254 5 6 0 1.940633 1.177886 -0.454842 6 6 0 2.861032 0.151814 -0.676767 7 1 0 -1.083386 -0.029288 2.183076 8 1 0 3.336316 -1.930006 -0.356296 9 1 0 1.287909 -2.392863 0.967876 10 6 0 -0.831164 -0.661603 1.316589 11 6 0 -0.371344 1.888685 0.289851 12 1 0 2.127097 2.174824 -0.850961 13 1 0 3.760869 0.344721 -1.257982 14 1 0 -0.650601 2.173213 1.322127 15 8 0 -1.539861 1.314832 -0.331400 16 16 0 -1.994224 -0.287084 -0.080078 17 8 0 -1.674615 -1.248091 -1.126868 18 1 0 -0.194840 2.805413 -0.305542 19 1 0 -0.961124 -1.706192 1.642671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395893 0.000000 3 C 2.418640 1.401992 0.000000 4 C 2.791076 2.431814 1.410771 0.000000 5 C 2.423536 2.810624 2.437067 1.399005 0.000000 6 C 1.400529 2.428349 2.801557 2.416072 1.396141 7 H 4.522843 3.310975 2.170458 2.836019 4.190533 8 H 1.089570 2.154895 3.405317 3.880239 3.408319 9 H 2.158394 1.088158 2.163861 3.420612 3.898772 10 C 3.786512 2.524499 1.483701 2.478003 3.768891 11 C 4.275164 3.773871 2.482659 1.496030 2.530818 12 H 3.411127 3.899456 3.424777 2.162143 1.088837 13 H 2.160019 3.411678 3.889701 3.403341 2.156956 14 H 4.881896 4.216318 2.865331 2.181685 3.295873 15 O 4.829037 4.147644 2.879017 2.399877 3.485374 16 S 4.692571 3.692607 2.646681 3.014274 4.215410 17 O 4.403421 3.575252 3.015309 3.522404 4.405337 18 H 4.841310 4.601797 3.434903 2.192067 2.689122 19 H 4.054334 2.671689 2.170823 3.427317 4.597571 6 7 8 9 10 6 C 0.000000 7 H 4.875442 0.000000 8 H 2.159300 5.440120 0.000000 9 H 3.413934 3.561774 2.482668 0.000000 10 C 4.274041 1.101925 4.666399 2.758502 0.000000 11 C 3.794644 2.787458 5.361591 4.641604 2.787399 12 H 2.159068 4.936668 4.307730 4.987601 4.636259 13 H 1.088453 5.953786 2.483479 4.308635 5.359838 14 H 4.518096 2.404069 5.962300 4.973164 2.840566 15 O 4.565057 2.887493 5.857192 4.840599 2.669160 16 S 4.911433 2.453151 5.584814 4.037933 1.855707 17 O 4.768062 3.576418 5.115488 3.804603 2.650634 18 H 4.064203 3.875340 5.907270 5.553576 3.880259 19 H 4.841576 1.766067 4.744887 2.446429 1.101992 11 12 13 14 15 11 C 0.000000 12 H 2.761437 0.000000 13 H 4.674911 2.486796 0.000000 14 H 1.106586 3.526743 5.427836 0.000000 15 O 1.442461 3.802119 5.467852 2.064401 0.000000 16 S 2.739445 4.862153 5.908276 3.134416 1.683967 17 O 3.680349 5.123034 5.665574 4.330300 2.686913 18 H 1.107265 2.467086 4.754974 1.804632 2.007879 19 H 3.886014 5.551360 5.909082 3.904992 3.654925 16 17 18 19 16 S 0.000000 17 O 1.456521 0.000000 18 H 3.584990 4.392630 0.000000 19 H 2.459476 2.896424 4.973661 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): 1.8248841 0.8534095 0.7048412 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 346.3656352655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 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) = -0.721797548030E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.83D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-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 0.001645364 0.000163525 0.001518556 2 6 0.000540360 -0.000454597 -0.000463774 3 6 -0.000126214 -0.000925555 -0.001536890 4 6 -0.000595870 -0.001029871 -0.002097167 5 6 0.000118596 -0.000615457 -0.000648488 6 6 0.001527758 0.000223934 0.001618518 7 1 0.000162214 -0.000147016 0.000035015 8 1 0.000202443 0.000071750 0.000265420 9 1 0.000044379 -0.000044332 -0.000056971 10 6 0.000331442 -0.000910732 -0.000270870 11 6 -0.000230959 -0.000454432 -0.002179090 12 1 -0.000009996 -0.000061074 -0.000084698 13 1 0.000186507 0.000073064 0.000301457 14 1 0.000152415 0.000094953 -0.000212843 15 8 -0.002484102 0.000296643 0.000957019 16 16 -0.002669326 0.000010608 0.004019885 17 8 0.001192155 0.003941420 -0.000781715 18 1 -0.000029073 -0.000139420 -0.000303501 19 1 0.000041908 -0.000093411 -0.000079863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019885 RMS 0.001148520 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005797881 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.10567 # 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 2.630019 -1.129257 -0.158303 2 6 0 1.470141 -1.397176 0.570975 3 6 0 0.514102 -0.387516 0.749549 4 6 0 0.752537 0.900763 0.226229 5 6 0 1.941280 1.174798 -0.458441 6 6 0 2.869246 0.152817 -0.668234 7 1 0 -1.073895 -0.036856 2.185866 8 1 0 3.350248 -1.926408 -0.339786 9 1 0 1.290786 -2.395583 0.964802 10 6 0 -0.829284 -0.666166 1.314958 11 6 0 -0.372272 1.886266 0.278372 12 1 0 2.126462 2.171134 -0.856763 13 1 0 3.774316 0.349182 -1.240090 14 1 0 -0.640856 2.180187 1.311066 15 8 0 -1.549994 1.315898 -0.326804 16 16 0 -1.999441 -0.287107 -0.072388 17 8 0 -1.670748 -1.232970 -1.130582 18 1 0 -0.196159 2.797720 -0.325550 19 1 0 -0.958381 -1.711895 1.638268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396046 0.000000 3 C 2.418984 1.401896 0.000000 4 C 2.791735 2.431939 1.410807 0.000000 5 C 2.423450 2.810110 2.436576 1.398920 0.000000 6 C 1.400347 2.428088 2.801566 2.416598 1.396273 7 H 4.517460 3.306125 2.169724 2.838161 4.189480 8 H 1.089548 2.155081 3.405667 3.880899 3.408335 9 H 2.158354 1.088156 2.163771 3.420687 3.898253 10 C 3.788368 2.524924 1.483920 2.478458 3.769631 11 C 4.277595 3.776386 2.485508 1.496372 2.530139 12 H 3.410864 3.898978 3.424417 2.162033 1.088870 13 H 2.159968 3.411590 3.889780 3.403746 2.156997 14 H 4.879558 4.219190 2.870945 2.180674 3.287764 15 O 4.845583 4.157882 2.884552 2.404127 3.496602 16 S 4.706219 3.699212 2.646424 3.012240 4.220840 17 O 4.410519 3.575953 3.003873 3.502294 4.392706 18 H 4.841116 4.601898 3.435991 2.191558 2.687039 19 H 4.055090 2.671307 2.170716 3.427401 4.597523 6 7 8 9 10 6 C 0.000000 7 H 4.871367 0.000000 8 H 2.159263 5.433448 0.000000 9 H 3.413603 3.556164 2.482631 0.000000 10 C 4.275852 1.101974 4.668498 2.758294 0.000000 11 C 3.795833 2.798072 5.364304 4.644478 2.792540 12 H 2.158906 4.937114 4.307525 4.987119 4.637141 13 H 1.088453 5.949063 2.483686 4.308504 5.362121 14 H 4.510951 2.422411 5.959727 4.978836 2.852585 15 O 4.582467 2.893117 5.875805 4.849057 2.672710 16 S 4.924701 2.453360 5.601605 4.043145 1.854099 17 O 4.769247 3.575717 5.129972 3.809591 2.647640 18 H 4.063207 3.887474 5.907164 5.553954 3.884665 19 H 4.842296 1.766058 4.745840 2.445350 1.102154 11 12 13 14 15 11 C 0.000000 12 H 2.759231 0.000000 13 H 4.675740 2.486337 0.000000 14 H 1.106789 3.515340 5.418000 0.000000 15 O 1.441731 3.811642 5.487887 2.063042 0.000000 16 S 2.737566 4.866341 5.924919 3.138031 1.684148 17 O 3.660715 5.107025 5.671324 4.321107 2.675326 18 H 1.107468 2.463608 4.753566 1.804886 2.007154 19 H 3.890965 5.551518 5.910280 3.918696 3.657737 16 17 18 19 16 S 0.000000 17 O 1.456870 0.000000 18 H 3.582189 4.366801 0.000000 19 H 2.457676 2.898856 4.977368 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): 1.8332752 0.8509823 0.7031596 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 346.3473755657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 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) = -0.727422737150E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 0.001517745 0.000161241 0.001447468 2 6 0.000553881 -0.000359063 -0.000324079 3 6 -0.000046718 -0.000782440 -0.001342565 4 6 -0.000469818 -0.000902292 -0.001904461 5 6 0.000157361 -0.000578256 -0.000651885 6 6 0.001399400 0.000197719 0.001464456 7 1 0.000138366 -0.000109079 0.000016067 8 1 0.000181217 0.000067547 0.000249710 9 1 0.000045690 -0.000034021 -0.000038990 10 6 0.000331949 -0.000736146 -0.000297745 11 6 -0.000163468 -0.000402519 -0.001958979 12 1 -0.000005853 -0.000060726 -0.000088980 13 1 0.000164530 0.000063610 0.000273332 14 1 0.000156213 0.000091526 -0.000205007 15 8 -0.002314163 0.000269309 0.001277364 16 16 -0.002310317 -0.000133238 0.003285391 17 8 0.000658879 0.003458980 -0.000860881 18 1 -0.000034631 -0.000139312 -0.000280516 19 1 0.000039737 -0.000072839 -0.000059699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458980 RMS 0.001013277 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006866959 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.37132 # 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 2.639096 -1.128216 -0.149629 2 6 0 1.473455 -1.399218 0.569504 3 6 0 0.513930 -0.391869 0.741768 4 6 0 0.749859 0.895514 0.215062 5 6 0 1.942183 1.171615 -0.462422 6 6 0 2.877598 0.153768 -0.659685 7 1 0 -1.064849 -0.043285 2.187508 8 1 0 3.364355 -1.922695 -0.322462 9 1 0 1.294126 -2.397865 0.962730 10 6 0 -0.827237 -0.670388 1.312957 11 6 0 -0.372864 1.883911 0.266860 12 1 0 2.126036 2.167173 -0.863385 13 1 0 3.787744 0.353458 -1.222253 14 1 0 -0.629811 2.187920 1.299827 15 8 0 -1.560483 1.316979 -0.320422 16 16 0 -2.004479 -0.287401 -0.065382 17 8 0 -1.668649 -1.218259 -1.134953 18 1 0 -0.197779 2.789536 -0.346410 19 1 0 -0.955466 -1.716926 1.634392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419324 1.401827 0.000000 4 C 2.792436 2.432081 1.410829 0.000000 5 C 2.423376 2.809583 2.436075 1.398875 0.000000 6 C 1.400187 2.427816 2.801556 2.417156 1.396397 7 H 4.512038 3.301436 2.168921 2.839904 4.188120 8 H 1.089527 2.155257 3.406015 3.881601 3.408360 9 H 2.158308 1.088154 2.163689 3.420757 3.897720 10 C 3.790017 2.525293 1.484102 2.478842 3.770230 11 C 4.279985 3.778813 2.488195 1.496702 2.529557 12 H 3.410612 3.898485 3.424047 2.161950 1.088903 13 H 2.159925 3.411481 3.889827 3.404180 2.157039 14 H 4.876826 4.221926 2.876609 2.179568 3.279261 15 O 4.862572 4.168270 2.889912 2.408745 3.508555 16 S 4.719836 3.706109 2.646656 3.010700 4.226406 17 O 4.419913 3.579209 2.994771 3.484216 4.381997 18 H 4.841009 4.601911 3.436859 2.191024 2.685250 19 H 4.055882 2.671064 2.170640 3.427459 4.597463 6 7 8 9 10 6 C 0.000000 7 H 4.867055 0.000000 8 H 2.159248 5.426784 0.000000 9 H 3.413274 3.550900 2.482610 0.000000 10 C 4.277424 1.102069 4.670366 2.758082 0.000000 11 C 3.797023 2.807457 5.366969 4.647224 2.797359 12 H 2.158736 4.937188 4.307326 4.986616 4.637892 13 H 1.088451 5.944033 2.483900 4.308371 5.364103 14 H 4.503263 2.440391 5.956706 4.984435 2.865148 15 O 4.600513 2.895804 5.894872 4.857503 2.674921 16 S 4.937864 2.453163 5.618243 4.048687 1.852673 17 O 4.772493 3.575457 5.146601 3.817038 2.645828 18 H 4.062432 3.898388 5.907156 5.554166 3.888546 19 H 4.843001 1.766063 4.746837 2.444477 1.102272 11 12 13 14 15 11 C 0.000000 12 H 2.757207 0.000000 13 H 4.676580 2.485884 0.000000 14 H 1.107007 3.503514 5.407488 0.000000 15 O 1.441093 3.822049 5.508648 2.061527 0.000000 16 S 2.736265 4.870616 5.941287 3.143361 1.684106 17 O 3.642471 5.092596 5.678920 4.313861 2.665069 18 H 1.107661 2.460633 4.752470 1.805185 2.006504 19 H 3.895587 5.551646 5.911425 3.932659 3.659498 16 17 18 19 16 S 0.000000 17 O 1.457142 0.000000 18 H 3.579202 4.341391 0.000000 19 H 2.456257 2.902856 4.980549 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): 1.8415011 0.8483117 0.7013232 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 346.3129202080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 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) = -0.732466085751E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 0.001393001 0.000163534 0.001379396 2 6 0.000559699 -0.000271009 -0.000191771 3 6 0.000006996 -0.000662412 -0.001184364 4 6 -0.000369877 -0.000789404 -0.001726929 5 6 0.000184102 -0.000536239 -0.000640346 6 6 0.001262418 0.000173873 0.001307214 7 1 0.000117308 -0.000085789 0.000002198 8 1 0.000161752 0.000064891 0.000235516 9 1 0.000047386 -0.000024145 -0.000020316 10 6 0.000319795 -0.000625595 -0.000335390 11 6 -0.000104300 -0.000344652 -0.001761382 12 1 -0.000001777 -0.000058873 -0.000089085 13 1 0.000143229 0.000054835 0.000243560 14 1 0.000157482 0.000087942 -0.000199895 15 8 -0.002113316 0.000259790 0.001512161 16 16 -0.001998318 -0.000215329 0.002665462 17 8 0.000235180 0.003007289 -0.000888290 18 1 -0.000038724 -0.000138641 -0.000257548 19 1 0.000037963 -0.000060066 -0.000050191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007289 RMS 0.000898381 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008225594 at pt 72 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.63698 # 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 2.648340 -1.127036 -0.140460 2 6 0 1.477170 -1.400929 0.568725 3 6 0 0.514029 -0.395947 0.734136 4 6 0 0.747512 0.890407 0.203832 5 6 0 1.943306 1.168377 -0.466725 6 6 0 2.885948 0.154667 -0.651264 7 1 0 -1.056322 -0.049129 2.188170 8 1 0 3.378578 -1.918816 -0.304348 9 1 0 1.298006 -2.399630 0.961884 10 6 0 -0.825086 -0.674478 1.310492 11 6 0 -0.373101 1.881675 0.255359 12 1 0 2.125828 2.163016 -0.870654 13 1 0 3.800915 0.357504 -1.204804 14 1 0 -0.617567 2.196422 1.288384 15 8 0 -1.571117 1.318123 -0.312375 16 16 0 -2.009331 -0.287879 -0.059067 17 8 0 -1.668240 -1.204113 -1.139826 18 1 0 -0.199645 2.780927 -0.367998 19 1 0 -0.952378 -1.721647 1.630544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419648 1.401781 0.000000 4 C 2.793163 2.432235 1.410831 0.000000 5 C 2.423312 2.809052 2.435572 1.398870 0.000000 6 C 1.400050 2.427531 2.801519 2.417728 1.396508 7 H 4.506542 3.296748 2.168063 2.841504 4.186713 8 H 1.089506 2.155416 3.406351 3.882331 3.408392 9 H 2.158253 1.088153 2.163616 3.420823 3.897179 10 C 3.791406 2.525535 1.484248 2.479239 3.770757 11 C 4.282303 3.781162 2.490740 1.497010 2.529020 12 H 3.410373 3.897983 3.423674 2.161899 1.088935 13 H 2.159888 3.411346 3.889833 3.404631 2.157078 14 H 4.873716 4.224543 2.882373 2.178386 3.270376 15 O 4.879772 4.178712 2.895005 2.413597 3.520997 16 S 4.733361 3.713312 2.647299 3.009594 4.232045 17 O 4.431425 3.584897 2.987835 3.468182 4.373218 18 H 4.840967 4.601855 3.437521 2.190470 2.683711 19 H 4.056499 2.670771 2.170570 3.427530 4.597364 6 7 8 9 10 6 C 0.000000 7 H 4.862655 0.000000 8 H 2.159251 5.420029 0.000000 9 H 3.412951 3.545630 2.482600 0.000000 10 C 4.278754 1.102202 4.671924 2.757752 0.000000 11 C 3.798147 2.816124 5.369553 4.649876 2.802055 12 H 2.158560 4.937214 4.307138 4.986103 4.638606 13 H 1.088446 5.938887 2.484114 4.308233 5.365779 14 H 4.495065 2.458581 5.953247 4.989961 2.878475 15 O 4.618864 2.896052 5.914163 4.865931 2.675952 16 S 4.950787 2.452611 5.634686 4.054665 1.851374 17 O 4.777614 3.575470 5.165191 3.826886 2.644897 18 H 4.061818 3.908594 5.907226 5.554251 3.892085 19 H 4.843546 1.766088 4.747616 2.443562 1.102360 11 12 13 14 15 11 C 0.000000 12 H 2.755305 0.000000 13 H 4.677348 2.485447 0.000000 14 H 1.107235 3.491243 5.396349 0.000000 15 O 1.440540 3.833135 5.529733 2.059877 0.000000 16 S 2.735521 4.874947 5.957197 3.150298 1.683876 17 O 3.625743 5.079858 5.688104 4.308567 2.656272 18 H 1.107842 2.458110 4.751600 1.805521 2.005947 19 H 3.900079 5.551752 5.912348 3.947205 3.660324 16 17 18 19 16 S 0.000000 17 O 1.457349 0.000000 18 H 3.576027 4.316599 0.000000 19 H 2.455121 2.907790 4.983366 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): 1.8494873 0.8454531 0.6993557 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 346.2636177517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 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) = -0.737007289005E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-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 0.001275410 0.000168724 0.001310085 2 6 0.000559944 -0.000193520 -0.000074155 3 6 0.000044719 -0.000564146 -0.001047797 4 6 -0.000291386 -0.000692218 -0.001559224 5 6 0.000197746 -0.000494275 -0.000619416 6 6 0.001126429 0.000153670 0.001153689 7 1 0.000098932 -0.000072726 -0.000007317 8 1 0.000144107 0.000063309 0.000221789 9 1 0.000049013 -0.000015283 -0.000003221 10 6 0.000300010 -0.000558550 -0.000372785 11 6 -0.000057595 -0.000290659 -0.001584745 12 1 0.000001195 -0.000056307 -0.000086964 13 1 0.000123614 0.000047238 0.000213811 14 1 0.000155581 0.000083418 -0.000196591 15 8 -0.001896734 0.000256954 0.001663360 16 16 -0.001735744 -0.000244980 0.002149721 17 8 -0.000089455 0.002599863 -0.000877968 18 1 -0.000041794 -0.000137811 -0.000234635 19 1 0.000036008 -0.000052701 -0.000047637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599863 RMS 0.000800793 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009844716 at pt 72 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.90267 # 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 2.657701 -1.125686 -0.130847 2 6 0 1.481283 -1.402290 0.568679 3 6 0 0.514358 -0.399779 0.726674 4 6 0 0.745463 0.885437 0.192631 5 6 0 1.944593 1.165107 -0.471302 6 6 0 2.894190 0.155526 -0.643083 7 1 0 -1.048356 -0.054860 2.188034 8 1 0 3.392871 -1.914722 -0.285525 9 1 0 1.302476 -2.400849 0.962359 10 6 0 -0.822881 -0.678606 1.307519 11 6 0 -0.372998 1.879571 0.243907 12 1 0 2.125781 2.158709 -0.878454 13 1 0 3.813656 0.361317 -1.188001 14 1 0 -0.604304 2.205632 1.276702 15 8 0 -1.581703 1.319346 -0.302865 16 16 0 -2.014010 -0.288449 -0.053420 17 8 0 -1.669391 -1.190607 -1.145057 18 1 0 -0.201713 2.771931 -0.390167 19 1 0 -0.949150 -1.726351 1.626322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419958 1.401760 0.000000 4 C 2.793905 2.432394 1.410813 0.000000 5 C 2.423255 2.808513 2.435074 1.398905 0.000000 6 C 1.399934 2.427234 2.801463 2.418309 1.396603 7 H 4.500969 3.291952 2.167168 2.843163 4.185466 8 H 1.089486 2.155556 3.406674 3.883078 3.408427 9 H 2.158188 1.088153 2.163552 3.420880 3.896632 10 C 3.792523 2.525624 1.484364 2.479699 3.771259 11 C 4.284524 3.783444 2.493172 1.497293 2.528479 12 H 3.410148 3.897472 3.423300 2.161880 1.088966 13 H 2.159858 3.411187 3.889809 3.405093 2.157112 14 H 4.870272 4.227064 2.888270 2.177152 3.261148 15 O 4.896970 4.189126 2.899796 2.418573 3.533684 16 S 4.746772 3.720850 2.648318 3.008861 4.237687 17 O 4.444835 3.592833 2.982875 3.454112 4.366258 18 H 4.840962 4.601737 3.437999 2.189898 2.682367 19 H 4.056823 2.670324 2.170488 3.427626 4.597206 6 7 8 9 10 6 C 0.000000 7 H 4.858307 0.000000 8 H 2.159272 5.413139 0.000000 9 H 3.412631 3.540106 2.482597 0.000000 10 C 4.279865 1.102362 4.673151 2.757245 0.000000 11 C 3.799158 2.824493 5.372032 4.652460 2.806766 12 H 2.158378 4.937447 4.306962 4.985579 4.639337 13 H 1.088441 5.933799 2.484326 4.308090 5.367172 14 H 4.486421 2.477404 5.949393 4.995427 2.892672 15 O 4.637224 2.894387 5.933455 4.874334 2.675997 16 S 4.963391 2.451768 5.650929 4.061172 1.850179 17 O 4.784383 3.575626 5.185521 3.838994 2.644590 18 H 4.061300 3.918504 5.907343 5.554238 3.895406 19 H 4.843854 1.766138 4.748030 2.442460 1.102429 11 12 13 14 15 11 C 0.000000 12 H 2.753454 0.000000 13 H 4.677983 2.485027 0.000000 14 H 1.107467 3.478544 5.384666 0.000000 15 O 1.440062 3.844642 5.550782 2.058116 0.000000 16 S 2.735258 4.879256 5.972534 3.158628 1.683484 17 O 3.610519 5.068760 5.698606 4.305086 2.648932 18 H 1.108013 2.455951 4.750872 1.805886 2.005491 19 H 3.904575 5.551829 5.912960 3.962530 3.660350 16 17 18 19 16 S 0.000000 17 O 1.457506 0.000000 18 H 3.572638 4.292510 0.000000 19 H 2.454185 2.913128 4.985924 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): 1.8571942 0.8424533 0.6972835 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 346.2011807508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000187 0.000076 -0.000031 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) = -0.741111556458E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 0.001166052 0.000175491 0.001237888 2 6 0.000555180 -0.000128125 0.000025123 3 6 0.000071623 -0.000485508 -0.000926029 4 6 -0.000230703 -0.000610440 -0.001400120 5 6 0.000199476 -0.000454462 -0.000592473 6 6 0.000996635 0.000137728 0.001008915 7 1 0.000083144 -0.000066231 -0.000013352 8 1 0.000128188 0.000062450 0.000208045 9 1 0.000050286 -0.000007675 0.000011213 10 6 0.000276012 -0.000519005 -0.000403127 11 6 -0.000024029 -0.000244894 -0.001426884 12 1 0.000002774 -0.000053481 -0.000083635 13 1 0.000106075 0.000040979 0.000185378 14 1 0.000150558 0.000077719 -0.000194099 15 8 -0.001675058 0.000254334 0.001737947 16 16 -0.001517037 -0.000237329 0.001728969 17 8 -0.000328816 0.002243990 -0.000842890 18 1 -0.000044016 -0.000136762 -0.000211933 19 1 0.000033656 -0.000048778 -0.000048937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243990 RMS 0.000717326 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011685301 at pt 72 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.16838 # 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 2.667140 -1.124140 -0.120848 2 6 0 1.485785 -1.403306 0.569368 3 6 0 0.514888 -0.403413 0.719413 4 6 0 0.743672 0.880583 0.181550 5 6 0 1.945974 1.161817 -0.476108 6 6 0 2.902248 0.156365 -0.635223 7 1 0 -1.040953 -0.060842 2.187279 8 1 0 3.407198 -1.910366 -0.266098 9 1 0 1.307559 -2.401532 0.964159 10 6 0 -0.820666 -0.682900 1.304039 11 6 0 -0.372593 1.877583 0.232524 12 1 0 2.125803 2.154282 -0.886702 13 1 0 3.825849 0.364926 -1.172022 14 1 0 -0.590243 2.215447 1.264743 15 8 0 -1.592072 1.320644 -0.292142 16 16 0 -2.018539 -0.289031 -0.048385 17 8 0 -1.671942 -1.177741 -1.150533 18 1 0 -0.203952 2.762572 -0.412770 19 1 0 -0.945830 -1.731263 1.621448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420264 1.401764 0.000000 4 C 2.794653 2.432547 1.410773 0.000000 5 C 2.423198 2.807962 2.434589 1.398978 0.000000 6 C 1.399839 2.426928 2.801406 2.418896 1.396678 7 H 4.495332 3.286983 2.166248 2.845016 4.184526 8 H 1.089466 2.155676 3.406993 3.883833 3.408458 9 H 2.158109 1.088155 2.163495 3.420924 3.896075 10 C 3.793387 2.525558 1.484454 2.480244 3.771763 11 C 4.286629 3.785666 2.495520 1.497549 2.527891 12 H 3.409931 3.896947 3.422931 2.161888 1.088996 13 H 2.159836 3.411009 3.889773 3.405565 2.157142 14 H 4.866544 4.229517 2.894327 2.175890 3.251630 15 O 4.913980 4.199442 2.904289 2.423579 3.546384 16 S 4.760068 3.728742 2.649689 3.008434 4.243262 17 O 4.459906 3.602802 2.979683 3.441851 4.360929 18 H 4.840962 4.601559 3.438317 2.189313 2.681158 19 H 4.056815 2.669678 2.170380 3.427748 4.596976 6 7 8 9 10 6 C 0.000000 7 H 4.854125 0.000000 8 H 2.159307 5.406094 0.000000 9 H 3.412315 3.534171 2.482592 0.000000 10 C 4.280793 1.102541 4.674060 2.756548 0.000000 11 C 3.800020 2.832889 5.374384 4.655000 2.811580 12 H 2.158189 4.938064 4.306796 4.985043 4.640110 13 H 1.088435 5.928908 2.484537 4.307940 5.368325 14 H 4.477408 2.497139 5.945195 5.000851 2.907758 15 O 4.655336 2.891326 5.952546 4.882699 2.675266 16 S 4.975631 2.450702 5.666988 4.068272 1.849077 17 O 4.792557 3.575836 5.207364 3.853183 2.644705 18 H 4.060822 3.928421 5.907475 5.554149 3.898595 19 H 4.843904 1.766217 4.748027 2.441117 1.102488 11 12 13 14 15 11 C 0.000000 12 H 2.751583 0.000000 13 H 4.678439 2.484625 0.000000 14 H 1.107700 3.465452 5.372534 0.000000 15 O 1.439648 3.856299 5.571486 2.056265 0.000000 16 S 2.735373 4.883454 5.987244 3.168082 1.682957 17 O 3.596688 5.059136 5.710166 4.303180 2.642942 18 H 1.108174 2.454055 4.750207 1.806271 2.005140 19 H 3.909153 5.551865 5.913240 3.978719 3.659726 16 17 18 19 16 S 0.000000 17 O 1.457624 0.000000 18 H 3.569003 4.269117 0.000000 19 H 2.453381 2.918476 4.988284 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): 1.8646113 0.8393519 0.6951343 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 346.1275956482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 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) = -0.744830644968E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 0.001064487 0.000182715 0.001162554 2 6 0.000545078 -0.000074837 0.000104956 3 6 0.000090655 -0.000423557 -0.000815925 4 6 -0.000184386 -0.000542223 -0.001250114 5 6 0.000191777 -0.000417413 -0.000561431 6 6 0.000875748 0.000125661 0.000876063 7 1 0.000069790 -0.000063592 -0.000016796 8 1 0.000113794 0.000062008 0.000194137 9 1 0.000050990 -0.000001343 0.000022608 10 6 0.000250322 -0.000495234 -0.000422981 11 6 -0.000002307 -0.000208368 -0.001285460 12 1 0.000003123 -0.000050610 -0.000079595 13 1 0.000090634 0.000035962 0.000159138 14 1 0.000142865 0.000070939 -0.000191596 15 8 -0.001456500 0.000248501 0.001746861 16 16 -0.001333914 -0.000207593 0.001392324 17 8 -0.000497624 0.001941032 -0.000793212 18 1 -0.000045486 -0.000135291 -0.000189692 19 1 0.000030953 -0.000046757 -0.000051839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941032 RMS 0.000644953 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013699992 at pt 72 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.43412 # 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 2.676629 -1.122377 -0.110527 2 6 0 1.490659 -1.403997 0.570762 3 6 0 0.515592 -0.406897 0.712382 4 6 0 0.742098 0.875812 0.170659 5 6 0 1.947387 1.158512 -0.481104 6 6 0 2.910070 0.157209 -0.627729 7 1 0 -1.034091 -0.067332 2.186072 8 1 0 3.421535 -1.905708 -0.246177 9 1 0 1.313256 -2.401713 0.967222 10 6 0 -0.818467 -0.687450 1.300083 11 6 0 -0.371935 1.875676 0.221220 12 1 0 2.125798 2.149755 -0.895333 13 1 0 3.837430 0.368376 -1.156963 14 1 0 -0.575608 2.225746 1.252471 15 8 0 -1.602089 1.321996 -0.280473 16 16 0 -2.022942 -0.289565 -0.043884 17 8 0 -1.675728 -1.165456 -1.156170 18 1 0 -0.206338 2.752862 -0.435671 19 1 0 -0.942467 -1.736535 1.615752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420573 1.401792 0.000000 4 C 2.795396 2.432686 1.410714 0.000000 5 C 2.423134 2.807396 2.434122 1.399084 0.000000 6 C 1.399762 2.426618 2.801364 2.419487 1.396734 7 H 4.489647 3.281808 2.165313 2.847148 4.183984 8 H 1.089446 2.155779 3.407312 3.884584 3.408482 9 H 2.158015 1.088158 2.163447 3.420951 3.895506 10 C 3.794032 2.525354 1.484525 2.480877 3.772287 11 C 4.288603 3.787834 2.497815 1.497782 2.527219 12 H 3.409719 3.896407 3.422569 2.161919 1.089027 13 H 2.159823 3.410818 3.889745 3.406047 2.157166 14 H 4.862585 4.231929 2.900556 2.174623 3.241878 15 O 4.930646 4.209600 2.908505 2.428540 3.558898 16 S 4.773257 3.736996 2.651388 3.008251 4.248717 17 O 4.476409 3.614582 2.978050 3.431200 4.357006 18 H 4.840940 4.601324 3.438501 2.188717 2.680027 19 H 4.056487 2.668836 2.170242 3.427887 4.596668 6 7 8 9 10 6 C 0.000000 7 H 4.850185 0.000000 8 H 2.159353 5.398894 0.000000 9 H 3.412003 3.527743 2.482579 0.000000 10 C 4.281576 1.102731 4.674686 2.755674 0.000000 11 C 3.800710 2.841543 5.376591 4.657514 2.816549 12 H 2.157993 4.939172 4.306636 4.984495 4.640935 13 H 1.088429 5.924309 2.484746 4.307785 5.369286 14 H 4.468103 2.517940 5.940708 5.006251 2.923690 15 O 4.672996 2.887334 5.971268 4.891011 2.673966 16 S 4.987493 2.449473 5.682884 4.075994 1.848059 17 O 4.801899 3.576053 5.230502 3.869258 2.645102 18 H 4.060332 3.938554 5.907592 5.554000 3.901704 19 H 4.843709 1.766324 4.747622 2.439537 1.102544 11 12 13 14 15 11 C 0.000000 12 H 2.749632 0.000000 13 H 4.678685 2.484239 0.000000 14 H 1.107931 3.452018 5.360047 0.000000 15 O 1.439283 3.867864 5.591600 2.054348 0.000000 16 S 2.735757 4.887462 6.001316 3.178380 1.682325 17 O 3.584071 5.050768 5.722548 4.302566 2.638122 18 H 1.108325 2.452322 4.749536 1.806665 2.004890 19 H 3.913859 5.551851 5.913207 3.995777 3.658604 16 17 18 19 16 S 0.000000 17 O 1.457712 0.000000 18 H 3.565095 4.246344 0.000000 19 H 2.452660 2.923586 4.990482 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): 1.8717502 0.8361817 0.6929344 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 346.0449415871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748204815154E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 0.000969573 0.000189205 0.001084594 2 6 0.000529412 -0.000032682 0.000165804 3 6 0.000103615 -0.000374686 -0.000716030 4 6 -0.000149249 -0.000485034 -0.001109955 5 6 0.000177864 -0.000383070 -0.000527419 6 6 0.000764973 0.000116696 0.000756691 7 1 0.000058630 -0.000062945 -0.000018452 8 1 0.000100666 0.000061710 0.000180075 9 1 0.000050971 0.000003796 0.000030996 10 6 0.000224706 -0.000479094 -0.000431463 11 6 0.000009709 -0.000180238 -0.001158282 12 1 0.000002617 -0.000047790 -0.000075071 13 1 0.000077143 0.000031966 0.000135571 14 1 0.000133150 0.000063350 -0.000188561 15 8 -0.001247484 0.000238294 0.001703334 16 16 -0.001178300 -0.000168211 0.001127263 17 8 -0.000609755 0.001687483 -0.000735988 18 1 -0.000046307 -0.000133236 -0.000168191 19 1 0.000028065 -0.000045512 -0.000054916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703334 RMS 0.000581104 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015852742 at pt 72 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.69988 # 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 2.686143 -1.120385 -0.099941 2 6 0 1.495877 -1.404390 0.572814 3 6 0 0.516449 -0.410282 0.705602 4 6 0 0.740701 0.871096 0.160008 5 6 0 1.948778 1.155194 -0.486253 6 6 0 2.917629 0.158079 -0.620616 7 1 0 -1.027724 -0.074499 2.184550 8 1 0 3.435858 -1.900719 -0.225869 9 1 0 1.319543 -2.401435 0.971448 10 6 0 -0.816303 -0.692315 1.295698 11 6 0 -0.371077 1.873811 0.209991 12 1 0 2.125687 2.145140 -0.904291 13 1 0 3.848378 0.371716 -1.142855 14 1 0 -0.560603 2.236409 1.239852 15 8 0 -1.611653 1.323374 -0.268109 16 16 0 -2.027238 -0.290012 -0.039829 17 8 0 -1.680588 -1.153654 -1.161913 18 1 0 -0.208856 2.742806 -0.458765 19 1 0 -0.939099 -1.742263 1.609156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420892 1.401843 0.000000 4 C 2.796125 2.432805 1.410635 0.000000 5 C 2.423057 2.806816 2.433680 1.399219 0.000000 6 C 1.399700 2.426307 2.801350 2.420079 1.396770 7 H 4.483925 3.276411 2.164372 2.849605 4.183885 8 H 1.089427 2.155867 3.407638 3.885323 3.408491 9 H 2.157906 1.088164 2.163406 3.420958 3.894925 10 C 3.794494 2.525033 1.484582 2.481594 3.772839 11 C 4.290438 3.789955 2.500082 1.497993 2.526438 12 H 3.409508 3.895852 3.422219 2.161968 1.089057 13 H 2.159821 3.410620 3.889739 3.406536 2.157185 14 H 4.858444 4.234321 2.906963 2.173370 3.231943 15 O 4.946846 4.219549 2.912472 2.433395 3.571069 16 S 4.786344 3.745598 2.653389 3.008254 4.254012 17 O 4.494132 3.627957 2.977782 3.421948 4.354261 18 H 4.840870 4.601033 3.438572 2.188112 2.678927 19 H 4.055875 2.667822 2.170070 3.428032 4.596284 6 7 8 9 10 6 C 0.000000 7 H 4.846531 0.000000 8 H 2.159406 5.391546 0.000000 9 H 3.411695 3.520783 2.482554 0.000000 10 C 4.282252 1.102929 4.675071 2.754645 0.000000 11 C 3.801214 2.850610 5.378643 4.660015 2.821699 12 H 2.157789 4.940824 4.306481 4.983935 4.641811 13 H 1.088424 5.920059 2.484953 4.307627 5.370098 14 H 4.458576 2.539872 5.935981 5.011645 2.940396 15 O 4.690050 2.882804 5.989485 4.899246 2.672279 16 S 4.998981 2.448129 5.698632 4.084327 1.847117 17 O 4.812198 3.576258 5.254741 3.887026 2.645690 18 H 4.059793 3.949033 5.907665 5.553803 3.904765 19 H 4.843298 1.766457 4.746860 2.437754 1.102599 11 12 13 14 15 11 C 0.000000 12 H 2.747558 0.000000 13 H 4.678705 2.483870 0.000000 14 H 1.108157 3.438290 5.347288 0.000000 15 O 1.438955 3.879141 5.610951 2.052386 0.000000 16 S 2.736313 4.891221 6.014766 3.189264 1.681617 17 O 3.572462 5.043425 5.735554 4.302949 2.634256 18 H 1.108468 2.450672 4.748810 1.807059 2.004738 19 H 3.918711 5.551777 5.912902 4.013661 3.657127 16 17 18 19 16 S 0.000000 17 O 1.457778 0.000000 18 H 3.560899 4.224075 0.000000 19 H 2.451984 2.928325 4.992534 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): 1.8786354 0.8329691 0.6907070 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 345.9552052556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751265379358E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 0.000880180 0.000193957 0.001004741 2 6 0.000508142 -0.000000173 0.000209116 3 6 0.000111764 -0.000335430 -0.000625580 4 6 -0.000122441 -0.000436163 -0.000980241 5 6 0.000160766 -0.000351066 -0.000491075 6 6 0.000664701 0.000109810 0.000651178 7 1 0.000049373 -0.000063080 -0.000018973 8 1 0.000088556 0.000061317 0.000165933 9 1 0.000050144 0.000007873 0.000036627 10 6 0.000200243 -0.000465224 -0.000429352 11 6 0.000014337 -0.000158802 -0.001043479 12 1 0.000001664 -0.000045044 -0.000070166 13 1 0.000065404 0.000028733 0.000114848 14 1 0.000122108 0.000055284 -0.000184790 15 8 -0.001052750 0.000224047 0.001621187 16 16 -0.001043515 -0.000127904 0.000920600 17 8 -0.000677255 0.001476721 -0.000675537 18 1 -0.000046594 -0.000130559 -0.000147665 19 1 0.000025172 -0.000044297 -0.000057374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621187 RMS 0.000523800 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018134192 at pt 72 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.96566 # 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 2.695658 -1.118159 -0.089146 2 6 0 1.501404 -1.404513 0.575463 3 6 0 0.517440 -0.413605 0.699083 4 6 0 0.739449 0.866409 0.149628 5 6 0 1.950111 1.151867 -0.491520 6 6 0 2.924916 0.158994 -0.613878 7 1 0 -1.021801 -0.082439 2.182827 8 1 0 3.450146 -1.895382 -0.205271 9 1 0 1.326375 -2.400746 0.976713 10 6 0 -0.814183 -0.697524 1.290939 11 6 0 -0.370067 1.871951 0.198821 12 1 0 2.125418 2.140449 -0.913522 13 1 0 3.858702 0.374988 -1.129675 14 1 0 -0.545402 2.247337 1.226852 15 8 0 -1.620701 1.324748 -0.255271 16 16 0 -2.031444 -0.290355 -0.036129 17 8 0 -1.686377 -1.142228 -1.167723 18 1 0 -0.211502 2.732403 -0.481976 19 1 0 -0.935753 -1.748494 1.601643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421226 1.401916 0.000000 4 C 2.796833 2.432899 1.410541 0.000000 5 C 2.422966 2.806220 2.433266 1.399378 0.000000 6 C 1.399651 2.425999 2.801371 2.420670 1.396787 7 H 4.478178 3.270790 2.163430 2.852405 4.184245 8 H 1.089409 2.155943 3.407973 3.886041 3.408484 9 H 2.157782 1.088172 2.163373 3.420943 3.894331 10 C 3.794806 2.524616 1.484629 2.482388 3.773423 11 C 4.292127 3.792029 2.502339 1.498186 2.525533 12 H 3.409295 3.895282 3.421883 2.162030 1.089088 13 H 2.159828 3.410421 3.889765 3.407029 2.157198 14 H 4.854162 4.236713 2.913552 2.172146 3.221869 15 O 4.962494 4.229247 2.916215 2.438099 3.582792 16 S 4.799330 3.754519 2.655662 3.008398 4.259128 17 O 4.512886 3.642724 2.978702 3.413893 4.352489 18 H 4.840736 4.600685 3.438550 2.187502 2.677827 19 H 4.055026 2.666665 2.169865 3.428173 4.595828 6 7 8 9 10 6 C 0.000000 7 H 4.843183 0.000000 8 H 2.159465 5.384058 0.000000 9 H 3.411391 3.513287 2.482515 0.000000 10 C 4.282851 1.103131 4.675255 2.753487 0.000000 11 C 3.801528 2.860189 5.380531 4.662507 2.827041 12 H 2.157578 4.943035 4.306327 4.983363 4.642735 13 H 1.088419 5.916183 2.485160 4.307465 5.370801 14 H 4.448884 2.562948 5.931062 5.017050 2.957795 15 O 4.706402 2.878051 6.007098 4.907377 2.670359 16 S 5.010112 2.446707 5.714241 4.093232 1.846245 17 O 4.823271 3.576451 5.279907 3.906296 2.646413 18 H 4.059181 3.959936 5.907674 5.553563 3.907793 19 H 4.842707 1.766612 4.745800 2.435814 1.102658 11 12 13 14 15 11 C 0.000000 12 H 2.745332 0.000000 13 H 4.678492 2.483515 0.000000 14 H 1.108379 3.424311 5.334327 0.000000 15 O 1.438651 3.889996 5.629430 2.050396 0.000000 16 S 2.736959 4.894705 6.027632 3.200519 1.680861 17 O 3.561655 5.036900 5.749025 4.304063 2.631132 18 H 1.108605 2.449049 4.747997 1.807449 2.004676 19 H 3.923714 5.551639 5.912366 4.032308 3.655421 16 17 18 19 16 S 0.000000 17 O 1.457828 0.000000 18 H 3.556408 4.202174 0.000000 19 H 2.451327 2.932641 4.994441 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): 1.8852978 0.8297352 0.6884708 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 345.8601577137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000217 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754037225545E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 0.000795305 0.000196103 0.000923874 2 6 0.000481696 0.000024227 0.000236775 3 6 0.000115962 -0.000302704 -0.000544115 4 6 -0.000101739 -0.000393305 -0.000861161 5 6 0.000143089 -0.000321012 -0.000452887 6 6 0.000574765 0.000104227 0.000559074 7 1 0.000041710 -0.000063244 -0.000018858 8 1 0.000077275 0.000060639 0.000151806 9 1 0.000048493 0.000011027 0.000039850 10 6 0.000177486 -0.000450324 -0.000418296 11 6 0.000013692 -0.000142152 -0.000939545 12 1 0.000000616 -0.000042355 -0.000064927 13 1 0.000055219 0.000026034 0.000096930 14 1 0.000110376 0.000047059 -0.000180334 15 8 -0.000875363 0.000206895 0.001513410 16 16 -0.000924521 -0.000091885 0.000759713 17 8 -0.000709987 0.001300788 -0.000614193 18 1 -0.000046479 -0.000127350 -0.000128271 19 1 0.000022404 -0.000042667 -0.000058845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513410 RMS 0.000471624 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020574028 at pt 72 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 8.23145 # 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 2.705153 -1.115701 -0.078192 2 6 0 1.507199 -1.404396 0.578639 3 6 0 0.518549 -0.416896 0.692826 4 6 0 0.738316 0.861732 0.139535 5 6 0 1.951369 1.148533 -0.496866 6 6 0 2.931934 0.159968 -0.607490 7 1 0 -1.016268 -0.091195 2.180987 8 1 0 3.464367 -1.889697 -0.184475 9 1 0 1.333689 -2.399694 0.982884 10 6 0 -0.812109 -0.703085 1.285858 11 6 0 -0.368950 1.870067 0.187686 12 1 0 2.124969 2.135692 -0.922965 13 1 0 3.868435 0.378228 -1.117367 14 1 0 -0.530138 2.258458 1.213431 15 8 0 -1.629199 1.326092 -0.242133 16 16 0 -2.035574 -0.290591 -0.032704 17 8 0 -1.692965 -1.131074 -1.173575 18 1 0 -0.214276 2.721644 -0.505271 19 1 0 -0.932442 -1.755242 1.593237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421577 1.402008 0.000000 4 C 2.797515 2.432967 1.410431 0.000000 5 C 2.422857 2.805610 2.432880 1.399556 0.000000 6 C 1.399613 2.425697 2.801432 2.421256 1.396785 7 H 4.472413 3.264951 2.162492 2.855550 4.185056 8 H 1.089390 2.156007 3.408320 3.886733 3.408459 9 H 2.157646 1.088180 2.163348 3.420907 3.893726 10 C 3.794999 2.524121 1.484669 2.483249 3.774043 11 C 4.293671 3.794060 2.504600 1.498365 2.524500 12 H 3.409078 3.894700 3.421560 2.162103 1.089120 13 H 2.159846 3.410223 3.889827 3.407525 2.157206 14 H 4.849778 4.239128 2.920324 2.170961 3.211685 15 O 4.977533 4.238658 2.919756 2.442628 3.594006 16 S 4.812210 3.763714 2.658174 3.008651 4.264063 17 O 4.532498 3.658689 2.980653 3.406854 4.351517 18 H 4.840524 4.600276 3.438444 2.186888 2.676708 19 H 4.053984 2.665398 2.169628 3.428299 4.595302 6 7 8 9 10 6 C 0.000000 7 H 4.840144 0.000000 8 H 2.159525 5.376440 0.000000 9 H 3.411091 3.505269 2.482461 0.000000 10 C 4.283396 1.103334 4.675272 2.752221 0.000000 11 C 3.801655 2.870335 5.382253 4.664995 2.832575 12 H 2.157361 4.945799 4.306171 4.982782 4.643704 13 H 1.088415 5.912684 2.485365 4.307301 5.371426 14 H 4.439072 2.587153 5.925993 5.022487 2.975818 15 O 4.721998 2.873308 6.024038 4.915368 2.668323 16 S 5.020908 2.445235 5.729706 4.102642 1.845433 17 O 4.834970 3.576640 5.305836 3.926875 2.647242 18 H 4.058481 3.971302 5.907604 5.553278 3.910794 19 H 4.841965 1.766784 4.744499 2.433762 1.102722 11 12 13 14 15 11 C 0.000000 12 H 2.742943 0.000000 13 H 4.678053 2.483173 0.000000 14 H 1.108595 3.410110 5.321215 0.000000 15 O 1.438361 3.900355 5.646987 2.048392 0.000000 16 S 2.737636 4.897911 6.039962 3.211984 1.680078 17 O 3.551463 5.031022 5.762839 4.305681 2.628557 18 H 1.108736 2.447422 4.747082 1.807829 2.004698 19 H 3.928863 5.551433 5.911640 4.051653 3.653583 16 17 18 19 16 S 0.000000 17 O 1.457868 0.000000 18 H 3.551619 4.180500 0.000000 19 H 2.450671 2.936533 4.996198 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): 1.8917689 0.8264972 0.6862400 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 345.7613059788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756540880815E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 0.000714462 0.000195309 0.000842698 2 6 0.000450445 0.000042018 0.000250937 3 6 0.000116956 -0.000274436 -0.000471205 4 6 -0.000085268 -0.000354474 -0.000752746 5 6 0.000126363 -0.000292447 -0.000413197 6 6 0.000494792 0.000099051 0.000479528 7 1 0.000035355 -0.000063001 -0.000018454 8 1 0.000066698 0.000059535 0.000137798 9 1 0.000046063 0.000013377 0.000041037 10 6 0.000156600 -0.000432579 -0.000400208 11 6 0.000009463 -0.000128541 -0.000845325 12 1 -0.000000278 -0.000039689 -0.000059400 13 1 0.000046408 0.000023692 0.000081645 14 1 0.000098481 0.000038925 -0.000175424 15 8 -0.000716791 0.000188262 0.001391220 16 16 -0.000817745 -0.000062590 0.000633509 17 8 -0.000715741 0.001151794 -0.000553120 18 1 -0.000046100 -0.000123800 -0.000110074 19 1 0.000019836 -0.000040407 -0.000059219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391220 RMS 0.000423610 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023240868 at pt 72 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.49725 # 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 2.714601 -1.113021 -0.067127 2 6 0 1.513213 -1.404066 0.582269 3 6 0 0.519759 -0.420170 0.686820 4 6 0 0.737282 0.857056 0.129732 5 6 0 1.952548 1.145199 -0.502253 6 6 0 2.938697 0.161008 -0.601416 7 1 0 -1.011078 -0.100768 2.179090 8 1 0 3.478488 -1.883676 -0.163569 9 1 0 1.341409 -2.398321 0.989822 10 6 0 -0.810081 -0.708991 1.280501 11 6 0 -0.367760 1.868137 0.176550 12 1 0 2.124345 2.130886 -0.932552 13 1 0 3.877625 0.381462 -1.105848 14 1 0 -0.514905 2.269738 1.199544 15 8 0 -1.637140 1.327382 -0.228824 16 16 0 -2.039635 -0.290725 -0.029487 17 8 0 -1.700235 -1.120105 -1.179446 18 1 0 -0.217187 2.710511 -0.528653 19 1 0 -0.929172 -1.762492 1.583986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421944 1.402117 0.000000 4 C 2.798169 2.433008 1.410309 0.000000 5 C 2.422730 2.804987 2.432522 1.399751 0.000000 6 C 1.399583 2.425401 2.801533 2.421836 1.396767 7 H 4.466635 3.258905 2.161561 2.859031 4.186300 8 H 1.089373 2.156062 3.408678 3.887396 3.408414 9 H 2.157496 1.088190 2.163330 3.420848 3.893110 10 C 3.795092 2.523559 1.484705 2.484171 3.774699 11 C 4.295071 3.796047 2.506873 1.498531 2.523339 12 H 3.408856 3.894105 3.421251 2.162183 1.089152 13 H 2.159872 3.410029 3.889929 3.408021 2.157208 14 H 4.845330 4.241594 2.927289 2.169825 3.201409 15 O 4.991930 4.247753 2.923107 2.446968 3.604693 16 S 4.824971 3.773129 2.660893 3.008990 4.268830 17 O 4.552810 3.675667 2.983494 3.400677 4.351209 18 H 4.840226 4.599801 3.438260 2.186270 2.675564 19 H 4.052785 2.664047 2.169362 3.428404 4.594711 6 7 8 9 10 6 C 0.000000 7 H 4.837402 0.000000 8 H 2.159587 5.368706 0.000000 9 H 3.410796 3.496755 2.482393 0.000000 10 C 4.283906 1.103538 4.675152 2.750862 0.000000 11 C 3.801602 2.881078 5.383809 4.667475 2.838299 12 H 2.157137 4.949088 4.306013 4.982191 4.644714 13 H 1.088411 5.909550 2.485569 4.307136 5.371996 14 H 4.429172 2.612470 5.920820 5.027987 2.994413 15 O 4.736828 2.868731 6.040265 4.923181 2.666253 16 S 5.031397 2.443732 5.745011 4.112470 1.844673 17 O 4.847171 3.576836 5.332374 3.948564 2.648156 18 H 4.057692 3.983143 5.907440 5.552940 3.913765 19 H 4.841099 1.766970 4.743005 2.431634 1.102792 11 12 13 14 15 11 C 0.000000 12 H 2.740389 0.000000 13 H 4.677397 2.482842 0.000000 14 H 1.108806 3.395697 5.307988 0.000000 15 O 1.438079 3.910196 5.663619 2.046383 0.000000 16 S 2.738303 4.900863 6.051806 3.223552 1.679287 17 O 3.541724 5.025666 5.776907 4.307626 2.626377 18 H 1.108863 2.445787 4.746062 1.808198 2.004797 19 H 3.934149 5.551155 5.910757 4.071645 3.651687 16 17 18 19 16 S 0.000000 17 O 1.457899 0.000000 18 H 3.546534 4.158917 0.000000 19 H 2.450005 2.940027 4.997792 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): 1.8980782 0.8232691 0.6840248 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 345.6599017135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000549 -0.000138 -0.000203 Rot= 1.000000 0.000221 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758793989858E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 0.000637205 0.000191252 0.000762112 2 6 0.000415337 0.000054352 0.000253621 3 6 0.000115192 -0.000248879 -0.000406427 4 6 -0.000071916 -0.000318463 -0.000654598 5 6 0.000111753 -0.000265120 -0.000372503 6 6 0.000424055 0.000094028 0.000411349 7 1 0.000030058 -0.000062124 -0.000017986 8 1 0.000056757 0.000057922 0.000124019 9 1 0.000042945 0.000015021 0.000040553 10 6 0.000137539 -0.000411215 -0.000376912 11 6 0.000002900 -0.000116567 -0.000759921 12 1 -0.000000869 -0.000037006 -0.000053642 13 1 0.000038805 0.000021586 0.000068756 14 1 0.000086813 0.000031045 -0.000170401 15 8 -0.000577164 0.000169470 0.001263546 16 16 -0.000720744 -0.000040578 0.000532914 17 8 -0.000700569 0.001022907 -0.000492902 18 1 -0.000045596 -0.000120166 -0.000093047 19 1 0.000017498 -0.000037463 -0.000058530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263546 RMS 0.000379112 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026257845 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.76306 # 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 2.723975 -1.110137 -0.055998 2 6 0 1.519394 -1.403546 0.586276 3 6 0 0.521052 -0.423436 0.681052 4 6 0 0.736333 0.852379 0.120213 5 6 0 1.953659 1.141875 -0.507636 6 6 0 2.945225 0.162119 -0.595613 7 1 0 -1.006184 -0.111130 2.177174 8 1 0 3.492464 -1.877348 -0.142639 9 1 0 1.349447 -2.396669 0.997381 10 6 0 -0.808098 -0.715221 1.274911 11 6 0 -0.366527 1.866147 0.165368 12 1 0 2.123575 2.126049 -0.942206 13 1 0 3.886330 0.384710 -1.095017 14 1 0 -0.499763 2.281177 1.185128 15 8 0 -1.644537 1.328602 -0.215426 16 16 0 -2.043632 -0.290770 -0.026423 17 8 0 -1.708081 -1.109259 -1.185315 18 1 0 -0.220251 2.698975 -0.552167 19 1 0 -0.925942 -1.770212 1.573952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422328 1.402243 0.000000 4 C 2.798793 2.433023 1.410174 0.000000 5 C 2.422586 2.804353 2.432188 1.399959 0.000000 6 C 1.399562 2.425111 2.801671 2.422410 1.396733 7 H 4.460848 3.252667 2.160640 2.862831 4.187947 8 H 1.089355 2.156110 3.409049 3.888028 3.408350 9 H 2.157336 1.088201 2.163319 3.420767 3.892485 10 C 3.795105 2.522941 1.484738 2.485149 3.775392 11 C 4.296333 3.797994 2.509167 1.498687 2.522056 12 H 3.408628 3.893499 3.420954 2.162270 1.089184 13 H 2.159907 3.409838 3.890067 3.408516 2.157205 14 H 4.840857 4.244149 2.934465 2.168741 3.191040 15 O 5.005674 4.256503 2.926275 2.451119 3.614868 16 S 4.837595 3.782701 2.663780 3.009402 4.273450 17 O 4.573672 3.693472 2.987090 3.395229 4.351458 18 H 4.839833 4.599249 3.437995 2.185649 2.674402 19 H 4.051460 2.662633 2.169070 3.428483 4.594057 6 7 8 9 10 6 C 0.000000 7 H 4.834940 0.000000 8 H 2.159649 5.360868 0.000000 9 H 3.410504 3.487779 2.482310 0.000000 10 C 4.284392 1.103740 4.674915 2.749417 0.000000 11 C 3.801381 2.892429 5.385205 4.669948 2.844210 12 H 2.156908 4.952867 4.305851 4.981591 4.645765 13 H 1.088407 5.906758 2.485772 4.306968 5.372529 14 H 4.419206 2.638892 5.915587 5.033594 3.013558 15 O 4.750909 2.864412 6.055757 4.930770 2.664197 16 S 5.041605 2.442214 5.760130 4.122617 1.843956 17 O 4.859774 3.577045 5.359366 3.971154 2.649141 18 H 4.056816 3.995458 5.907173 5.552534 3.916697 19 H 4.840129 1.767164 4.741358 2.429460 1.102868 11 12 13 14 15 11 C 0.000000 12 H 2.737678 0.000000 13 H 4.676539 2.482522 0.000000 14 H 1.109013 3.381053 5.294663 0.000000 15 O 1.437800 3.919541 5.679358 2.044372 0.000000 16 S 2.738934 4.903600 6.063219 3.235166 1.678501 17 O 3.532301 5.020748 5.791160 4.309766 2.624478 18 H 1.108988 2.444155 4.744946 1.808556 2.004971 19 H 3.939564 5.550807 5.909742 4.092256 3.649781 16 17 18 19 16 S 0.000000 17 O 1.457926 0.000000 18 H 3.541144 4.137288 0.000000 19 H 2.449323 2.943154 4.999201 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): 1.9042517 0.8200637 0.6818320 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 345.5569862225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760812309330E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 0.000563451 0.000184012 0.000682873 2 6 0.000377244 0.000062215 0.000246865 3 6 0.000111120 -0.000225086 -0.000349247 4 6 -0.000060855 -0.000284385 -0.000566215 5 6 0.000099595 -0.000238827 -0.000331307 6 6 0.000361782 0.000088898 0.000353278 7 1 0.000025619 -0.000060531 -0.000017579 8 1 0.000047434 0.000055765 0.000110578 9 1 0.000039264 0.000016034 0.000038735 10 6 0.000120152 -0.000386179 -0.000349967 11 6 -0.000005184 -0.000105231 -0.000682619 12 1 -0.000001105 -0.000034275 -0.000047736 13 1 0.000032255 0.000019646 0.000057991 14 1 0.000075626 0.000023474 -0.000165658 15 8 -0.000455557 0.000151599 0.001136935 16 16 -0.000631896 -0.000025323 0.000450973 17 8 -0.000669230 0.000908818 -0.000433951 18 1 -0.000045102 -0.000116744 -0.000077067 19 1 0.000015387 -0.000033882 -0.000056882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136935 RMS 0.000337708 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029806220 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 9.02888 # 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 2.733246 -1.107071 -0.044851 2 6 0 1.525686 -1.402863 0.590577 3 6 0 0.522410 -0.426694 0.675498 4 6 0 0.735458 0.847706 0.110967 5 6 0 1.954723 1.138572 -0.512968 6 6 0 2.951540 0.163306 -0.590030 7 1 0 -1.001551 -0.122231 2.175263 8 1 0 3.506249 -1.870750 -0.121772 9 1 0 1.357706 -2.394781 1.005416 10 6 0 -0.806159 -0.721747 1.269124 11 6 0 -0.365274 1.864093 0.154084 12 1 0 2.122706 2.121204 -0.951839 13 1 0 3.894613 0.387986 -1.084759 14 1 0 -0.484741 2.292814 1.170100 15 8 0 -1.651415 1.329741 -0.201977 16 16 0 -2.047568 -0.290743 -0.023470 17 8 0 -1.716397 -1.098489 -1.191156 18 1 0 -0.223493 2.686986 -0.575899 19 1 0 -0.922748 -1.778356 1.563207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422728 1.402384 0.000000 4 C 2.799391 2.433012 1.410029 0.000000 5 C 2.422425 2.803708 2.431878 1.400180 0.000000 6 C 1.399546 2.424825 2.801845 2.422977 1.396684 7 H 4.455056 3.246256 2.159734 2.866931 4.189960 8 H 1.089337 2.156151 3.409432 3.888631 3.408267 9 H 2.157166 1.088213 2.163315 3.420665 3.891850 10 C 3.795049 2.522270 1.484771 2.486181 3.776123 11 C 4.297466 3.799902 2.511486 1.498837 2.520659 12 H 3.408394 3.892882 3.420667 2.162362 1.089217 13 H 2.159949 3.409649 3.890239 3.409012 2.157197 14 H 4.836400 4.246845 2.941889 2.167715 3.180562 15 O 5.018764 4.264884 2.929256 2.455088 3.624568 16 S 4.850055 3.792362 2.666800 3.009880 4.277953 17 O 4.594934 3.711916 2.991315 3.390397 4.352184 18 H 4.839338 4.598604 3.437641 2.185023 2.673232 19 H 4.050033 2.661171 2.168755 3.428534 4.593344 6 7 8 9 10 6 C 0.000000 7 H 4.832733 0.000000 8 H 2.159711 5.352938 0.000000 9 H 3.410214 3.478379 2.482215 0.000000 10 C 4.284866 1.103941 4.674576 2.747890 0.000000 11 C 3.801005 2.904392 5.386449 4.672411 2.850309 12 H 2.156673 4.957090 4.305683 4.980983 4.646859 13 H 1.088404 5.904277 2.485973 4.306799 5.373037 14 H 4.409183 2.666437 5.910347 5.039373 3.033265 15 O 4.764279 2.860387 6.070508 4.938084 2.662179 16 S 5.051558 2.440691 5.775029 4.132974 1.843273 17 O 4.872691 3.577270 5.386650 3.994423 2.650178 18 H 4.055860 4.008237 5.906790 5.552036 3.919576 19 H 4.839069 1.767363 4.739589 2.427258 1.102950 11 12 13 14 15 11 C 0.000000 12 H 2.734815 0.000000 13 H 4.675495 2.482211 0.000000 14 H 1.109217 3.366133 5.281240 0.000000 15 O 1.437522 3.928447 5.694263 2.042359 0.000000 16 S 2.739518 4.906174 6.074251 3.246814 1.677728 17 O 3.523080 5.016215 5.805546 4.312011 2.622784 18 H 1.109113 2.442557 4.743747 1.808904 2.005217 19 H 3.945103 5.550389 5.908614 4.113491 3.647889 16 17 18 19 16 S 0.000000 17 O 1.457950 0.000000 18 H 3.535435 4.115474 0.000000 19 H 2.448622 2.945948 5.000401 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): 1.9103118 0.8168929 0.6796665 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 345.4534518216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762610397260E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 0.000493263 0.000173826 0.000605758 2 6 0.000337201 0.000066385 0.000232615 3 6 0.000105124 -0.000202493 -0.000299039 4 6 -0.000051595 -0.000251762 -0.000486950 5 6 0.000089828 -0.000213491 -0.000290198 6 6 0.000307109 0.000083623 0.000303998 7 1 0.000021875 -0.000058232 -0.000017287 8 1 0.000038745 0.000053067 0.000097590 9 1 0.000035167 0.000016479 0.000035900 10 6 0.000104284 -0.000357890 -0.000320635 11 6 -0.000014335 -0.000093904 -0.000612775 12 1 -0.000000997 -0.000031473 -0.000041783 13 1 0.000026610 0.000017833 0.000049071 14 1 0.000065054 0.000016169 -0.000161603 15 8 -0.000350331 0.000135434 0.001015728 16 16 -0.000550172 -0.000015781 0.000382685 17 8 -0.000625566 0.000805829 -0.000376741 18 1 -0.000044748 -0.000113841 -0.000061924 19 1 0.000013483 -0.000029778 -0.000054409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015728 RMS 0.000299133 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034161630 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 9.29471 # 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 2.742380 -1.103851 -0.033732 2 6 0 1.532028 -1.402041 0.595090 3 6 0 0.523813 -0.429939 0.670133 4 6 0 0.734651 0.843045 0.101978 5 6 0 1.955765 1.135306 -0.518198 6 6 0 2.957669 0.164568 -0.584611 7 1 0 -0.997145 -0.134007 2.173368 8 1 0 3.519786 -1.863933 -0.101054 9 1 0 1.366084 -2.392698 1.013776 10 6 0 -0.804264 -0.728535 1.263171 11 6 0 -0.364021 1.861973 0.142626 12 1 0 2.121795 2.116382 -0.961354 13 1 0 3.902538 0.391301 -1.074951 14 1 0 -0.469846 2.304724 1.154349 15 8 0 -1.657808 1.330791 -0.188481 16 16 0 -2.051441 -0.290662 -0.020594 17 8 0 -1.725082 -1.087768 -1.196944 18 1 0 -0.226947 2.674477 -0.599974 19 1 0 -0.919586 -1.786869 1.551826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423143 1.402538 0.000000 4 C 2.799964 2.432978 1.409873 0.000000 5 C 2.422250 2.803050 2.431586 1.400412 0.000000 6 C 1.399537 2.424543 2.802049 2.423540 1.396623 7 H 4.449262 3.239690 2.158843 2.871307 4.192298 8 H 1.089319 2.156186 3.409827 3.889206 3.408167 9 H 2.156986 1.088226 2.163315 3.420543 3.891205 10 C 3.794931 2.521548 1.484804 2.487266 3.776896 11 C 4.298481 3.801778 2.513836 1.498982 2.519155 12 H 3.408154 3.892254 3.420387 2.162459 1.089249 13 H 2.159997 3.409462 3.890442 3.409507 2.157184 14 H 4.832010 4.249751 2.949611 2.166749 3.169943 15 O 5.031211 4.272869 2.932040 2.458887 3.633846 16 S 4.862321 3.802037 2.669913 3.010420 4.282370 17 O 4.616442 3.730807 2.996038 3.386078 4.353319 18 H 4.838729 4.597844 3.437181 2.184388 2.672072 19 H 4.048519 2.659671 2.168419 3.428558 4.592576 6 7 8 9 10 6 C 0.000000 7 H 4.830751 0.000000 8 H 2.159772 5.344932 0.000000 9 H 3.409926 3.468600 2.482110 0.000000 10 C 4.285333 1.104140 4.674146 2.746279 0.000000 11 C 3.800485 2.916966 5.387551 4.674868 2.856600 12 H 2.156433 4.961705 4.305508 4.980366 4.647998 13 H 1.088402 5.902069 2.486173 4.306627 5.373531 14 H 4.399104 2.695154 5.905158 5.045411 3.053578 15 O 4.776989 2.856648 6.084520 4.945070 2.660198 16 S 5.061278 2.439170 5.789665 4.143423 1.842616 17 O 4.885843 3.577507 5.414060 4.018138 2.651249 18 H 4.054832 4.021469 5.906276 5.551414 3.922384 19 H 4.837932 1.767564 4.737718 2.425039 1.103038 11 12 13 14 15 11 C 0.000000 12 H 2.731808 0.000000 13 H 4.674280 2.481905 0.000000 14 H 1.109419 3.350861 5.267704 0.000000 15 O 1.437244 3.936989 5.708408 2.040341 0.000000 16 S 2.740048 4.908644 6.084949 3.258521 1.676974 17 O 3.513958 5.012040 5.820020 4.314301 2.621250 18 H 1.109237 2.441036 4.742483 1.809244 2.005537 19 H 3.950765 5.549905 5.907391 4.135383 3.646018 16 17 18 19 16 S 0.000000 17 O 1.457974 0.000000 18 H 3.529378 4.093320 0.000000 19 H 2.447904 2.948441 5.001360 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): 1.9162769 0.8137686 0.6775319 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 345.3501072027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764202154645E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 0.000426860 0.000161091 0.000531526 2 6 0.000296305 0.000067519 0.000212766 3 6 0.000097593 -0.000180862 -0.000255105 4 6 -0.000043855 -0.000220368 -0.000416108 5 6 0.000082084 -0.000189136 -0.000249823 6 6 0.000259180 0.000078243 0.000262212 7 1 0.000018705 -0.000055302 -0.000017112 8 1 0.000030729 0.000049865 0.000085165 9 1 0.000030818 0.000016409 0.000032347 10 6 0.000089803 -0.000327069 -0.000289916 11 6 -0.000024332 -0.000082274 -0.000549764 12 1 -0.000000607 -0.000028596 -0.000035899 13 1 0.000021733 0.000016130 0.000041718 14 1 0.000055131 0.000008989 -0.000158623 15 8 -0.000259456 0.000121512 0.000902449 16 16 -0.000474963 -0.000010760 0.000324639 17 8 -0.000572842 0.000711671 -0.000321891 18 1 -0.000044647 -0.000111759 -0.000047320 19 1 0.000011760 -0.000025305 -0.000051260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902449 RMS 0.000263258 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039657853 at pt 72 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.56053 # 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 2.751340 -1.100510 -0.022690 2 6 0 1.538360 -1.401105 0.599729 3 6 0 0.525239 -0.433161 0.664932 4 6 0 0.733905 0.838409 0.093230 5 6 0 1.956816 1.132095 -0.523271 6 6 0 2.963635 0.165906 -0.579301 7 1 0 -0.992937 -0.146383 2.171496 8 1 0 3.533015 -1.856954 -0.080577 9 1 0 1.374472 -2.390465 1.022311 10 6 0 -0.802414 -0.735546 1.257085 11 6 0 -0.362788 1.859791 0.130912 12 1 0 2.120908 2.111617 -0.970648 13 1 0 3.910167 0.394665 -1.065469 14 1 0 -0.455069 2.317012 1.137733 15 8 0 -1.663755 1.331747 -0.174913 16 16 0 -2.055250 -0.290543 -0.017770 17 8 0 -1.734029 -1.077077 -1.202652 18 1 0 -0.230660 2.661354 -0.624550 19 1 0 -0.916451 -1.795692 1.539894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423572 1.402704 0.000000 4 C 2.800516 2.432923 1.409708 0.000000 5 C 2.422060 2.802381 2.431309 1.400655 0.000000 6 C 1.399533 2.424262 2.802279 2.424099 1.396548 7 H 4.443469 3.232993 2.157971 2.875933 4.194916 8 H 1.089300 2.156216 3.410232 3.889757 3.408049 9 H 2.156798 1.088240 2.163320 3.420401 3.890550 10 C 3.794758 2.520775 1.484839 2.488407 3.777711 11 C 4.299391 3.803629 2.516227 1.499125 2.517550 12 H 3.407907 3.891615 3.420113 2.162561 1.089282 13 H 2.160050 3.409274 3.890671 3.410005 2.157166 14 H 4.827742 4.252952 2.957701 2.165851 3.159137 15 O 5.043026 4.280431 2.934610 2.462530 3.642766 16 S 4.874359 3.811651 2.673078 3.011019 4.286735 17 O 4.638038 3.749946 3.001132 3.382174 4.354806 18 H 4.837994 4.596941 3.436593 2.183741 2.670944 19 H 4.046930 2.658140 2.168068 3.428557 4.591759 6 7 8 9 10 6 C 0.000000 7 H 4.828962 0.000000 8 H 2.159834 5.336865 0.000000 9 H 3.409638 3.458490 2.481996 0.000000 10 C 4.285797 1.104337 4.673633 2.744578 0.000000 11 C 3.799834 2.930154 5.388525 4.677322 2.863094 12 H 2.156185 4.966655 4.305326 4.979738 4.649187 13 H 1.088399 5.900094 2.486372 4.306452 5.374017 14 H 4.388963 2.725121 5.900092 5.051819 3.074573 15 O 4.789098 2.853157 6.097798 4.951670 2.658238 16 S 5.070786 2.437659 5.803989 4.153846 1.841977 17 O 4.899145 3.577749 5.441417 4.042058 2.652331 18 H 4.053743 4.035137 5.905614 5.550629 3.925097 19 H 4.836727 1.767764 4.735761 2.422804 1.103130 11 12 13 14 15 11 C 0.000000 12 H 2.728662 0.000000 13 H 4.672908 2.481605 0.000000 14 H 1.109619 3.335133 5.254027 0.000000 15 O 1.436967 3.945258 5.721872 2.038309 0.000000 16 S 2.740523 4.911073 6.095357 3.270337 1.676242 17 O 3.504838 5.008207 5.834535 4.316594 2.619852 18 H 1.109363 2.439645 4.741175 1.809578 2.005938 19 H 3.956554 5.549363 5.906084 4.157997 3.644160 16 17 18 19 16 S 0.000000 17 O 1.458000 0.000000 18 H 3.522926 4.070650 0.000000 19 H 2.447172 2.950661 5.002038 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): 1.9221625 0.8107036 0.6754318 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 345.2477387978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765601306517E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 0.000364604 0.000146355 0.000460922 2 6 0.000255656 0.000066208 0.000189181 3 6 0.000088936 -0.000160193 -0.000216723 4 6 -0.000037454 -0.000190140 -0.000353031 5 6 0.000075793 -0.000165858 -0.000210873 6 6 0.000217210 0.000072799 0.000226679 7 1 0.000016010 -0.000051852 -0.000017029 8 1 0.000023451 0.000046219 0.000073419 9 1 0.000026388 0.000015885 0.000028358 10 6 0.000076624 -0.000294615 -0.000258641 11 6 -0.000035116 -0.000070258 -0.000492916 12 1 -0.000000023 -0.000025655 -0.000030212 13 1 0.000017503 0.000014532 0.000035667 14 1 0.000045823 0.000001713 -0.000157075 15 8 -0.000180756 0.000110170 0.000798283 16 16 -0.000405950 -0.000009098 0.000274584 17 8 -0.000513997 0.000625207 -0.000270116 18 1 -0.000044896 -0.000110785 -0.000032888 19 1 0.000010193 -0.000020633 -0.000047590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798283 RMS 0.000230068 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 = 0.000000061 at pt 48 Maximum DWI gradient std dev = 0.046881625 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.82636 # 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 2.760086 -1.097084 -0.011777 2 6 0 1.544616 -1.400083 0.604409 3 6 0 0.526666 -0.436349 0.659868 4 6 0 0.733213 0.833814 0.084710 5 6 0 1.957902 1.128962 -0.528129 6 6 0 2.969458 0.167320 -0.574043 7 1 0 -0.988902 -0.159275 2.169651 8 1 0 3.545871 -1.849883 -0.060441 9 1 0 1.382764 -2.388129 1.030871 10 6 0 -0.800611 -0.742738 1.250899 11 6 0 -0.361596 1.857549 0.118848 12 1 0 2.120111 2.106949 -0.979610 13 1 0 3.917556 0.398088 -1.056188 14 1 0 -0.440397 2.329803 1.120078 15 8 0 -1.669293 1.332606 -0.161231 16 16 0 -2.058988 -0.290406 -0.014979 17 8 0 -1.743125 -1.066405 -1.208256 18 1 0 -0.234688 2.647501 -0.649815 19 1 0 -0.913340 -1.804760 1.527500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424013 1.402883 0.000000 4 C 2.801052 2.432850 1.409532 0.000000 5 C 2.421858 2.801699 2.431043 1.400910 0.000000 6 C 1.399534 2.423980 2.802531 2.424657 1.396462 7 H 4.437683 3.226190 2.157119 2.880779 4.197765 8 H 1.089281 2.156240 3.410648 3.890289 3.407916 9 H 2.156601 1.088256 2.163329 3.420242 3.889883 10 C 3.794532 2.519948 1.484876 2.489604 3.778571 11 C 4.300212 3.805467 2.518667 1.499269 2.515848 12 H 3.407653 3.890962 3.419842 2.162669 1.089314 13 H 2.160109 3.409083 3.890921 3.410505 2.157143 14 H 4.823665 4.256553 2.966244 2.165024 3.148086 15 O 5.054219 4.287540 2.936944 2.466032 3.651387 16 S 4.886124 3.821123 2.676252 3.011675 4.291076 17 O 4.659551 3.769129 3.006461 3.378586 4.356583 18 H 4.837115 4.595860 3.435849 2.183075 2.669873 19 H 4.045273 2.656578 2.167706 3.428534 4.590900 6 7 8 9 10 6 C 0.000000 7 H 4.827332 0.000000 8 H 2.159896 5.328756 0.000000 9 H 3.409350 3.448103 2.481875 0.000000 10 C 4.286261 1.104531 4.673039 2.742782 0.000000 11 C 3.799065 2.943958 5.389388 4.679782 2.869803 12 H 2.155930 4.971879 4.305135 4.979100 4.650430 13 H 1.088397 5.898307 2.486571 4.306273 5.374498 14 H 4.378754 2.756442 5.895230 5.058731 3.096349 15 O 4.800657 2.849851 6.110346 4.957825 2.656270 16 S 5.080091 2.436162 5.817945 4.164121 1.841348 17 O 4.912509 3.577987 5.468528 4.065935 2.653401 18 H 4.052602 4.049224 5.904782 5.549633 3.927684 19 H 4.835462 1.767961 4.733725 2.420548 1.103225 11 12 13 14 15 11 C 0.000000 12 H 2.725377 0.000000 13 H 4.671389 2.481306 0.000000 14 H 1.109818 3.318818 5.240173 0.000000 15 O 1.436691 3.953344 5.734732 2.036257 0.000000 16 S 2.740941 4.913521 6.105507 3.282329 1.675536 17 O 3.495617 5.004702 5.849032 4.318851 2.618581 18 H 1.109491 2.438450 4.739845 1.809909 2.006427 19 H 3.962478 5.548773 5.904704 4.181421 3.642299 16 17 18 19 16 S 0.000000 17 O 1.458031 0.000000 18 H 3.516017 4.047263 0.000000 19 H 2.446430 2.952638 5.002388 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): 1.9279800 0.8077117 0.6733708 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 345.1471662844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766821847968E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 0.000306909 0.000130199 0.000394781 2 6 0.000216464 0.000062984 0.000163627 3 6 0.000079520 -0.000140506 -0.000183219 4 6 -0.000032339 -0.000161198 -0.000297085 5 6 0.000070434 -0.000143861 -0.000174120 6 6 0.000180478 0.000067436 0.000196228 7 1 0.000013714 -0.000048021 -0.000016993 8 1 0.000016987 0.000042213 0.000062469 9 1 0.000022048 0.000014973 0.000024199 10 6 0.000064697 -0.000261533 -0.000227551 11 6 -0.000046653 -0.000057924 -0.000441539 12 1 0.000000652 -0.000022688 -0.000024851 13 1 0.000013814 0.000013036 0.000030671 14 1 0.000037050 -0.000005947 -0.000157268 15 8 -0.000112120 0.000101663 0.000703529 16 16 -0.000343057 -0.000009753 0.000231103 17 8 -0.000451789 0.000546046 -0.000222226 18 1 -0.000045571 -0.000111174 -0.000018197 19 1 0.000008763 -0.000015945 -0.000043558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703529 RMS 0.000199662 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056523474 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.09219 # 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 2.768575 -1.093613 -0.001047 2 6 0 1.550734 -1.399002 0.609049 3 6 0 0.528070 -0.439489 0.654922 4 6 0 0.732567 0.829276 0.076408 5 6 0 1.959052 1.125930 -0.532712 6 6 0 2.975149 0.168810 -0.568787 7 1 0 -0.985022 -0.172592 2.167836 8 1 0 3.558284 -1.842794 -0.040751 9 1 0 1.390855 -2.385739 1.039311 10 6 0 -0.798860 -0.750070 1.244648 11 6 0 -0.360470 1.855250 0.106333 12 1 0 2.119466 2.102423 -0.988126 13 1 0 3.924749 0.401575 -1.046997 14 1 0 -0.425819 2.343237 1.101187 15 8 0 -1.674455 1.333366 -0.147382 16 16 0 -2.062647 -0.290268 -0.012203 17 8 0 -1.752250 -1.055740 -1.213732 18 1 0 -0.239100 2.632774 -0.675966 19 1 0 -0.910250 -1.814007 1.514743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.424466 1.403072 0.000000 4 C 2.801577 2.432761 1.409348 0.000000 5 C 2.421645 2.801004 2.430785 1.401177 0.000000 6 C 1.399541 2.423694 2.802800 2.425215 1.396364 7 H 4.431910 3.219310 2.156291 2.885814 4.200796 8 H 1.089261 2.156258 3.411073 3.890805 3.407769 9 H 2.156397 1.088272 2.163340 3.420065 3.889205 10 C 3.794255 2.519065 1.484917 2.490860 3.779478 11 C 4.300959 3.807306 2.521166 1.499416 2.514054 12 H 3.407392 3.890296 3.419571 2.162782 1.089346 13 H 2.160171 3.408888 3.891188 3.411011 2.157115 14 H 4.819856 4.260670 2.975335 2.164280 3.136729 15 O 5.064796 4.294166 2.939017 2.469401 3.659765 16 S 4.897571 3.830374 2.679392 3.012383 4.295417 17 O 4.680801 3.788148 3.011892 3.375213 4.358581 18 H 4.836071 4.594560 3.434911 2.182386 2.668889 19 H 4.043555 2.654986 2.167339 3.428498 4.590009 6 7 8 9 10 6 C 0.000000 7 H 4.825828 0.000000 8 H 2.159958 5.320626 0.000000 9 H 3.409060 3.437496 2.481748 0.000000 10 C 4.286727 1.104723 4.672365 2.740881 0.000000 11 C 3.798187 2.958379 5.390157 4.682261 2.876741 12 H 2.155667 4.977312 4.304934 4.978451 4.651733 13 H 1.088395 5.896666 2.486769 4.306091 5.374979 14 H 4.368470 2.789237 5.890667 5.066295 3.119020 15 O 4.811714 2.846657 6.122166 4.963477 2.654264 16 S 5.089198 2.434685 5.831468 4.174129 1.840720 17 O 4.925828 3.578211 5.495190 4.089524 2.654434 18 H 4.051420 4.063704 5.903756 5.548369 3.930104 19 H 4.834148 1.768153 4.731615 2.418263 1.103323 11 12 13 14 15 11 C 0.000000 12 H 2.721951 0.000000 13 H 4.669736 2.481007 0.000000 14 H 1.110016 3.301771 5.226106 0.000000 15 O 1.436416 3.961330 5.747054 2.034172 0.000000 16 S 2.741297 4.916042 6.115420 3.294570 1.674859 17 O 3.486185 5.001507 5.863436 4.321031 2.617438 18 H 1.109624 2.437529 4.738517 1.810240 2.007015 19 H 3.968542 5.548149 5.903264 4.205755 3.640415 16 17 18 19 16 S 0.000000 17 O 1.458069 0.000000 18 H 3.508573 4.022928 0.000000 19 H 2.445682 2.954405 5.002350 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): 1.9337367 0.8048083 0.6713553 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 345.0492791439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767878438101E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 0.000254354 0.000113403 0.000333880 2 6 0.000179745 0.000058405 0.000137820 3 6 0.000069779 -0.000122045 -0.000153989 4 6 -0.000028420 -0.000133637 -0.000247840 5 6 0.000065362 -0.000123360 -0.000140300 6 6 0.000148462 0.000062127 0.000169866 7 1 0.000011757 -0.000043962 -0.000016958 8 1 0.000011418 0.000037955 0.000052440 9 1 0.000017963 0.000013759 0.000020117 10 6 0.000054008 -0.000228860 -0.000197387 11 6 -0.000058898 -0.000045425 -0.000394951 12 1 0.000001316 -0.000019743 -0.000019944 13 1 0.000010584 0.000011637 0.000026510 14 1 0.000028710 -0.000014321 -0.000159441 15 8 -0.000051645 0.000096116 0.000618021 16 16 -0.000286319 -0.000011814 0.000193190 17 8 -0.000388919 0.000474316 -0.000178906 18 1 -0.000046710 -0.000113130 -0.000002797 19 1 0.000007452 -0.000011420 -0.000039332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618021 RMS 0.000172243 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069598017 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.35802 # 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 2.776760 -1.090142 0.009442 2 6 0 1.556653 -1.397891 0.613576 3 6 0 0.529428 -0.442566 0.650083 4 6 0 0.731958 0.824814 0.068322 5 6 0 1.960282 1.123022 -0.536961 6 6 0 2.980714 0.170372 -0.563491 7 1 0 -0.981283 -0.186235 2.166057 8 1 0 3.570181 -1.835769 -0.021619 9 1 0 1.398646 -2.383344 1.047500 10 6 0 -0.797165 -0.757495 1.238374 11 6 0 -0.359438 1.852889 0.093268 12 1 0 2.119025 2.098085 -0.996087 13 1 0 3.931776 0.405130 -1.037803 14 1 0 -0.411336 2.357444 1.080845 15 8 0 -1.679268 1.334024 -0.133310 16 16 0 -2.066218 -0.290149 -0.009429 17 8 0 -1.761275 -1.045066 -1.219063 18 1 0 -0.243972 2.617016 -0.703192 19 1 0 -0.907184 -1.823365 1.501729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395832 0.000000 3 C 2.424928 1.403271 0.000000 4 C 2.802095 2.432661 1.409154 0.000000 5 C 2.421423 2.800295 2.430531 1.401455 0.000000 6 C 1.399552 2.423404 2.803081 2.425776 1.396256 7 H 4.426163 3.212386 2.155488 2.891004 4.203958 8 H 1.089239 2.156271 3.411507 3.891311 3.407609 9 H 2.156185 1.088289 2.163354 3.419874 3.888516 10 C 3.793925 2.518122 1.484963 2.492176 3.780433 11 C 4.301651 3.809159 2.523735 1.499569 2.512170 12 H 3.407124 3.889617 3.419298 2.162901 1.089377 13 H 2.160236 3.408686 3.891467 3.411522 2.157081 14 H 4.816400 4.265426 2.985071 2.163627 3.125006 15 O 5.074756 4.300277 2.940802 2.472643 3.667940 16 S 4.908643 3.839326 2.682455 3.013134 4.299772 17 O 4.701598 3.806796 3.017289 3.371947 4.360718 18 H 4.834841 4.592995 3.433736 2.181665 2.668030 19 H 4.041779 2.653363 2.166971 3.428454 4.589098 6 7 8 9 10 6 C 0.000000 7 H 4.824420 0.000000 8 H 2.160022 5.312505 0.000000 9 H 3.408768 3.426736 2.481616 0.000000 10 C 4.287194 1.104913 4.671613 2.738869 0.000000 11 C 3.797212 2.973411 5.390854 4.684772 2.883917 12 H 2.155394 4.982889 4.304724 4.977790 4.653098 13 H 1.088393 5.895131 2.486967 4.305905 5.375459 14 H 4.358111 2.823620 5.886505 5.074664 3.142694 15 O 4.822300 2.843494 6.133252 4.968571 2.652183 16 S 5.098097 2.433233 5.844492 4.183760 1.840087 17 O 4.938981 3.578410 5.521187 4.112590 2.655411 18 H 4.050208 4.078533 5.902508 5.546775 3.932305 19 H 4.832792 1.768337 4.729433 2.415937 1.103422 11 12 13 14 15 11 C 0.000000 12 H 2.718381 0.000000 13 H 4.667960 2.480706 0.000000 14 H 1.110215 3.283845 5.211796 0.000000 15 O 1.436144 3.969283 5.758886 2.032047 0.000000 16 S 2.741579 4.918680 6.125104 3.307126 1.674221 17 O 3.476422 4.998585 5.877649 4.323077 2.616421 18 H 1.109762 2.436972 4.737222 1.810574 2.007713 19 H 3.974750 5.547504 5.901774 4.231096 3.638486 16 17 18 19 16 S 0.000000 17 O 1.458117 0.000000 18 H 3.500499 3.997397 0.000000 19 H 2.444936 2.956000 5.001851 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): 1.9394355 0.8020101 0.6693942 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 344.9550582391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768786690111E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 0.000207483 0.000096740 0.000279043 2 6 0.000146515 0.000053000 0.000113295 3 6 0.000060113 -0.000105003 -0.000128586 4 6 -0.000025682 -0.000107655 -0.000204948 5 6 0.000060166 -0.000104654 -0.000110160 6 6 0.000120753 0.000056960 0.000146788 7 1 0.000010089 -0.000039840 -0.000016882 8 1 0.000006818 0.000033575 0.000043453 9 1 0.000014274 0.000012347 0.000016320 10 6 0.000044567 -0.000197651 -0.000168887 11 6 -0.000071681 -0.000032975 -0.000352513 12 1 0.000001876 -0.000016893 -0.000015609 13 1 0.000007752 0.000010326 0.000023003 14 1 0.000020702 -0.000023722 -0.000163735 15 8 0.000002242 0.000093560 0.000541377 16 16 -0.000235940 -0.000014448 0.000160186 17 8 -0.000328001 0.000410335 -0.000140778 18 1 -0.000048305 -0.000116772 0.000013721 19 1 0.000006260 -0.000007231 -0.000035086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541377 RMS 0.000148104 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087353264 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 10.62384 # 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 2.784595 -1.086712 0.019634 2 6 0 1.562319 -1.396774 0.617929 3 6 0 0.530717 -0.445565 0.645348 4 6 0 0.731377 0.820446 0.060458 5 6 0 1.961601 1.120263 -0.540829 6 6 0 2.986146 0.172000 -0.558131 7 1 0 -0.977677 -0.200103 2.164323 8 1 0 3.581495 -1.828886 -0.003157 9 1 0 1.406057 -2.380988 1.055332 10 6 0 -0.795535 -0.764968 1.232122 11 6 0 -0.358536 1.850457 0.079572 12 1 0 2.118824 2.093977 -1.003399 13 1 0 3.938647 0.408748 -1.028544 14 1 0 -0.396968 2.372528 1.058848 15 8 0 -1.683748 1.334583 -0.118969 16 16 0 -2.069686 -0.290062 -0.006649 17 8 0 -1.770070 -1.034368 -1.224238 18 1 0 -0.249387 2.600065 -0.731639 19 1 0 -0.904147 -1.832767 1.488572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.425397 1.403479 0.000000 4 C 2.802610 2.432551 1.408952 0.000000 5 C 2.421193 2.799575 2.430280 1.401744 0.000000 6 C 1.399568 2.423108 2.803369 2.426339 1.396137 7 H 4.420459 3.205455 2.154714 2.896314 4.207204 8 H 1.089216 2.156279 3.411947 3.891810 3.407438 9 H 2.155966 1.088308 2.163369 3.419671 3.887816 10 C 3.793544 2.517119 1.485015 2.493551 3.781435 11 C 4.302304 3.811040 2.526379 1.499732 2.510202 12 H 3.406850 3.888926 3.419024 2.163026 1.089408 13 H 2.160304 3.408478 3.891754 3.412038 2.157042 14 H 4.813382 4.270931 2.995535 2.163077 3.112873 15 O 5.084090 4.305843 2.942272 2.475754 3.675931 16 S 4.919287 3.847905 2.685401 3.013916 4.304142 17 O 4.721751 3.824884 3.022526 3.368681 4.362895 18 H 4.833402 4.591115 3.432276 2.180907 2.667337 19 H 4.039950 2.651710 2.166609 3.428409 4.588177 6 7 8 9 10 6 C 0.000000 7 H 4.823081 0.000000 8 H 2.160088 5.304428 0.000000 9 H 3.408473 3.415890 2.481481 0.000000 10 C 4.287660 1.105100 4.670785 2.736746 0.000000 11 C 3.796154 2.989033 5.391498 4.687325 2.891330 12 H 2.155113 4.988545 4.304503 4.977120 4.654526 13 H 1.088392 5.893670 2.487164 4.305715 5.375938 14 H 4.347690 2.859673 5.882848 5.083976 3.167453 15 O 4.832430 2.840285 6.143593 4.973061 2.649997 16 S 5.106768 2.431809 5.856948 4.192918 1.839443 17 O 4.951830 3.578579 5.546310 4.134925 2.656313 18 H 4.048985 4.093647 5.901012 5.544785 3.934220 19 H 4.831404 1.768513 4.727182 2.413562 1.103520 11 12 13 14 15 11 C 0.000000 12 H 2.714671 0.000000 13 H 4.666072 2.480400 0.000000 14 H 1.110412 3.264913 5.197229 0.000000 15 O 1.435873 3.977241 5.770253 2.029873 0.000000 16 S 2.741769 4.921460 6.134548 3.320039 1.673630 17 O 3.466203 4.995879 5.891548 4.324908 2.615530 18 H 1.109905 2.436883 4.735995 1.810911 2.008532 19 H 3.981095 5.546854 5.900248 4.257511 3.636492 16 17 18 19 16 S 0.000000 17 O 1.458178 0.000000 18 H 3.491695 3.970420 0.000000 19 H 2.444199 2.957466 5.000805 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): 1.9450743 0.7993343 0.6674986 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 344.8655541214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000440 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769563295779E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 0.000166837 0.000081008 0.000231000 2 6 0.000117568 0.000047290 0.000091294 3 6 0.000050884 -0.000089601 -0.000106692 4 6 -0.000024061 -0.000083525 -0.000168210 5 6 0.000054576 -0.000087994 -0.000084289 6 6 0.000097086 0.000051962 0.000126438 7 1 0.000008675 -0.000035819 -0.000016730 8 1 0.000003225 0.000029241 0.000035622 9 1 0.000011095 0.000010849 0.000012981 10 6 0.000036414 -0.000168905 -0.000142793 11 6 -0.000084739 -0.000020783 -0.000313851 12 1 0.000002264 -0.000014226 -0.000011924 13 1 0.000005306 0.000009107 0.000020008 14 1 0.000012940 -0.000034394 -0.000170085 15 8 0.000050760 0.000093943 0.000473196 16 16 -0.000192251 -0.000017011 0.000131761 17 8 -0.000271478 0.000354426 -0.000108337 18 1 -0.000050285 -0.000122035 0.000031617 19 1 0.000005185 -0.000003532 -0.000031006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473196 RMS 0.000127598 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111118256 at pt 142 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 10.88966 # 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 2.792042 -1.083360 0.029479 2 6 0 1.567693 -1.395675 0.622069 3 6 0 0.531921 -0.448475 0.640726 4 6 0 0.730811 0.816189 0.052826 5 6 0 1.963003 1.117670 -0.544281 6 6 0 2.991428 0.173684 -0.552699 7 1 0 -0.974204 -0.214099 2.162645 8 1 0 3.592173 -1.822216 0.014542 9 1 0 1.413029 -2.378706 1.062736 10 6 0 -0.793978 -0.772448 1.225937 11 6 0 -0.357799 1.847934 0.065192 12 1 0 2.118870 2.090134 -1.009999 13 1 0 3.945354 0.412421 -1.019199 14 1 0 -0.382760 2.388532 1.035027 15 8 0 -1.687898 1.335045 -0.104330 16 16 0 -2.073039 -0.290022 -0.003859 17 8 0 -1.778513 -1.023623 -1.229251 18 1 0 -0.255422 2.581772 -0.761379 19 1 0 -0.901150 -1.842151 1.475380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.425870 1.403694 0.000000 4 C 2.803124 2.432436 1.408743 0.000000 5 C 2.420958 2.798846 2.430029 1.402042 0.000000 6 C 1.399588 2.422806 2.803662 2.426904 1.396008 7 H 4.414818 3.198552 2.153970 2.901708 4.210492 8 H 1.089193 2.156281 3.412391 3.892304 3.407258 9 H 2.155741 1.088329 2.163386 3.419458 3.887109 10 C 3.793114 2.516060 1.485073 2.494983 3.782481 11 C 4.302936 3.812955 2.529098 1.499908 2.508160 12 H 3.406573 3.888226 3.418747 2.163155 1.089438 13 H 2.160374 3.408262 3.892045 3.412558 2.156998 14 H 4.810876 4.277268 3.006780 2.162643 3.100307 15 O 5.092784 4.310841 2.943407 2.478722 3.683732 16 S 4.929453 3.856058 2.688199 3.014712 4.308513 17 O 4.741090 3.842252 3.027493 3.365313 4.365004 18 H 4.831737 4.588873 3.430481 2.180108 2.666859 19 H 4.038076 2.650031 2.166258 3.428371 4.587258 6 7 8 9 10 6 C 0.000000 7 H 4.821795 0.000000 8 H 2.160156 5.296431 0.000000 9 H 3.408177 3.405026 2.481342 0.000000 10 C 4.288125 1.105286 4.669883 2.734516 0.000000 11 C 3.795027 3.005203 5.392110 4.689927 2.898963 12 H 2.154823 4.994224 4.304275 4.976442 4.656014 13 H 1.088390 5.892259 2.487360 4.305522 5.376414 14 H 4.337231 2.897417 5.879786 5.094329 3.193328 15 O 4.842095 2.836967 6.153176 4.976920 2.647684 16 S 5.115181 2.430420 5.868780 4.201536 1.838785 17 O 4.964232 3.578715 5.570371 4.156368 2.657131 18 H 4.047774 4.108949 5.899250 5.542335 3.935767 19 H 4.829996 1.768678 4.724870 2.411139 1.103617 11 12 13 14 15 11 C 0.000000 12 H 2.710828 0.000000 13 H 4.664090 2.480090 0.000000 14 H 1.110607 3.244892 5.182415 0.000000 15 O 1.435603 3.985207 5.781155 2.027648 0.000000 16 S 2.741837 4.924384 6.143728 3.333314 1.673101 17 O 3.455409 4.993310 5.904998 4.326417 2.614760 18 H 1.110054 2.437372 4.734879 1.811251 2.009485 19 H 3.987554 5.546214 5.898697 4.285011 3.634422 16 17 18 19 16 S 0.000000 17 O 1.458253 0.000000 18 H 3.482063 3.941774 0.000000 19 H 2.443476 2.958848 4.999115 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): 1.9506470 0.7967967 0.6656813 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 344.7817998580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000257 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770225924622E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 0.000132813 0.000066958 0.000190267 2 6 0.000093376 0.000041748 0.000072698 3 6 0.000042429 -0.000076081 -0.000088122 4 6 -0.000023432 -0.000061527 -0.000137511 5 6 0.000048557 -0.000073572 -0.000063006 6 6 0.000077312 0.000047178 0.000108571 7 1 0.000007478 -0.000032062 -0.000016487 8 1 0.000000619 0.000025139 0.000029022 9 1 0.000008493 0.000009381 0.000010206 10 6 0.000029556 -0.000143477 -0.000119833 11 6 -0.000097605 -0.000009117 -0.000278884 12 1 0.000002452 -0.000011832 -0.000008924 13 1 0.000003251 0.000007986 0.000017431 14 1 0.000005387 -0.000046402 -0.000178152 15 8 0.000094516 0.000096864 0.000413126 16 16 -0.000155372 -0.000019126 0.000107513 17 8 -0.000221576 0.000306988 -0.000081493 18 1 -0.000052496 -0.000128618 0.000050867 19 1 0.000004242 -0.000000429 -0.000027291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413126 RMS 0.000111048 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141809879 at pt 188 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.15547 # 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 2.799077 -1.080113 0.038944 2 6 0 1.572752 -1.394605 0.625983 3 6 0 0.533030 -0.451287 0.636231 4 6 0 0.730251 0.812052 0.045441 5 6 0 1.964471 1.115253 -0.547306 6 6 0 2.996539 0.175414 -0.547208 7 1 0 -0.970867 -0.228145 2.161034 8 1 0 3.602188 -1.815806 0.031414 9 1 0 1.419541 -2.376521 1.069689 10 6 0 -0.792500 -0.779900 1.219856 11 6 0 -0.357265 1.845292 0.050119 12 1 0 2.119148 2.086575 -1.015865 13 1 0 3.951874 0.416132 -1.009785 14 1 0 -0.368780 2.405422 1.009281 15 8 0 -1.691706 1.335415 -0.089394 16 16 0 -2.076265 -0.290032 -0.001059 17 8 0 -1.786510 -1.012809 -1.234107 18 1 0 -0.262143 2.562027 -0.792376 19 1 0 -0.898206 -1.851467 1.462237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395491 0.000000 3 C 2.426344 1.403914 0.000000 4 C 2.803636 2.432318 1.408529 0.000000 5 C 2.420720 2.798113 2.429780 1.402348 0.000000 6 C 1.399612 2.422500 2.803954 2.427468 1.395872 7 H 4.409263 3.191709 2.153259 2.907155 4.213792 8 H 1.089168 2.156278 3.412836 3.892795 3.407072 9 H 2.155512 1.088350 2.163403 3.419240 3.886400 10 C 3.792639 2.514948 1.485138 2.496464 3.783564 11 C 4.303558 3.814907 2.531882 1.500099 2.506059 12 H 3.406293 3.887522 3.418469 2.163288 1.089467 13 H 2.160445 3.408039 3.892336 3.413079 2.156948 14 H 4.808932 4.284468 3.018810 2.162333 3.087322 15 O 5.100822 4.315259 2.944195 2.481525 3.691312 16 S 4.939108 3.863753 2.690829 3.015508 4.312860 17 O 4.759495 3.858800 3.032117 3.361762 4.366944 18 H 4.829839 4.586232 3.428306 2.179265 2.666651 19 H 4.036168 2.648334 2.165924 3.428340 4.586351 6 7 8 9 10 6 C 0.000000 7 H 4.820554 0.000000 8 H 2.160225 5.288552 0.000000 9 H 3.407880 3.394202 2.481202 0.000000 10 C 4.288584 1.105470 4.668916 2.732193 0.000000 11 C 3.793849 3.021856 5.392704 4.692575 2.906776 12 H 2.154527 4.999881 4.304042 4.975762 4.657556 13 H 1.088388 5.890889 2.487554 4.305326 5.376884 14 H 4.326772 2.936788 5.877378 5.105754 3.220273 15 O 4.851271 2.833506 6.161988 4.980141 2.645234 16 S 5.123305 2.429070 5.879955 4.209584 1.838112 17 O 4.976068 3.578820 5.593247 4.176835 2.657863 18 H 4.046608 4.124317 5.897212 5.539369 3.936856 19 H 4.828576 1.768833 4.722507 2.408677 1.103711 11 12 13 14 15 11 C 0.000000 12 H 2.706873 0.000000 13 H 4.662035 2.479778 0.000000 14 H 1.110797 3.223766 5.167393 0.000000 15 O 1.435329 3.993144 5.791562 2.025373 0.000000 16 S 2.741749 4.927432 6.152614 3.346904 1.672653 17 O 3.443939 4.990788 5.917874 4.327476 2.614099 18 H 1.110206 2.438555 4.733928 1.811592 2.010575 19 H 3.994086 5.545592 5.897133 4.313533 3.632275 16 17 18 19 16 S 0.000000 17 O 1.458345 0.000000 18 H 3.471522 3.911301 0.000000 19 H 2.442773 2.960187 4.996678 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): 1.9561470 0.7944083 0.6639539 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 344.7046677318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000396 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770792870073E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 0.000105422 0.000055083 0.000157111 2 6 0.000074206 0.000036701 0.000057881 3 6 0.000035015 -0.000064545 -0.000072848 4 6 -0.000023729 -0.000042015 -0.000112645 5 6 0.000042508 -0.000061530 -0.000046332 6 6 0.000061305 0.000042896 0.000093190 7 1 0.000006508 -0.000028727 -0.000016207 8 1 -0.000001091 0.000021442 0.000023671 9 1 0.000006474 0.000008054 0.000008021 10 6 0.000024007 -0.000122065 -0.000100506 11 6 -0.000109607 0.000001633 -0.000247835 12 1 0.000002448 -0.000009777 -0.000006598 13 1 0.000001598 0.000006982 0.000015237 14 1 -0.000001923 -0.000059519 -0.000187284 15 8 0.000133486 0.000101688 0.000360861 16 16 -0.000125477 -0.000020389 0.000087459 17 8 -0.000179900 0.000267976 -0.000060186 18 1 -0.000054692 -0.000135934 0.000071050 19 1 0.000003442 0.000002047 -0.000024036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360861 RMS 0.000098610 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179158573 at pt 186 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.42128 # 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 2.805703 -1.076978 0.048019 2 6 0 1.577501 -1.393571 0.629681 3 6 0 0.534042 -0.454001 0.631878 4 6 0 0.729690 0.808040 0.038316 5 6 0 1.965981 1.113015 -0.549919 6 6 0 3.001459 0.177184 -0.541680 7 1 0 -0.967668 -0.242191 2.159494 8 1 0 3.611553 -1.809671 0.047450 9 1 0 1.425610 -2.374437 1.076208 10 6 0 -0.791106 -0.787302 1.213901 11 6 0 -0.356963 1.842491 0.034392 12 1 0 2.119620 2.083304 -1.021019 13 1 0 3.958180 0.419870 -1.000344 14 1 0 -0.355115 2.423069 0.981599 15 8 0 -1.695148 1.335704 -0.074198 16 16 0 -2.079361 -0.290093 0.001749 17 8 0 -1.794022 -1.001907 -1.238813 18 1 0 -0.269586 2.540777 -0.824478 19 1 0 -0.895324 -1.860686 1.449196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.426815 1.404138 0.000000 4 C 2.804143 2.432198 1.408312 0.000000 5 C 2.420483 2.797382 2.429534 1.402656 0.000000 6 C 1.399639 2.422192 2.804243 2.428026 1.395731 7 H 4.403808 3.184948 2.152582 2.912630 4.217084 8 H 1.089143 2.156270 3.413279 3.893280 3.406883 9 H 2.155279 1.088373 2.163422 3.419018 3.885694 10 C 3.792127 2.513797 1.485213 2.497987 3.784679 11 C 4.304178 3.816886 2.534711 1.500306 2.503922 12 H 3.406015 3.886819 3.418193 2.163421 1.089495 13 H 2.160515 3.407812 3.892624 3.413597 2.156894 14 H 4.807564 4.292504 3.031573 2.162152 3.073967 15 O 5.108192 4.319099 2.944635 2.484135 3.698616 16 S 4.948250 3.870995 2.693289 3.016290 4.317157 17 O 4.776928 3.874511 3.036374 3.357989 4.368649 18 H 4.827713 4.583165 3.425710 2.178381 2.666767 19 H 4.034240 2.646633 2.165608 3.428317 4.585458 6 7 8 9 10 6 C 0.000000 7 H 4.819356 0.000000 8 H 2.160296 5.280814 0.000000 9 H 3.407585 3.383454 2.481059 0.000000 10 C 4.289038 1.105652 4.667896 2.729796 0.000000 11 C 3.792639 3.038901 5.393290 4.695256 2.914710 12 H 2.154229 5.005491 4.303806 4.975085 4.659138 13 H 1.088386 5.889558 2.487745 4.305129 5.377348 14 H 4.316361 2.977628 5.875642 5.118202 3.248158 15 O 4.859920 2.829905 6.170029 4.982741 2.642659 16 S 5.131121 2.427761 5.890477 4.217082 1.837425 17 O 4.987273 3.578900 5.614909 4.196331 2.658515 18 H 4.045527 4.139605 5.894904 5.535850 3.937396 19 H 4.827155 1.768978 4.720110 2.406199 1.103802 11 12 13 14 15 11 C 0.000000 12 H 2.702840 0.000000 13 H 4.659935 2.479465 0.000000 14 H 1.110979 3.201598 5.152225 0.000000 15 O 1.435048 4.000978 5.801432 2.023056 0.000000 16 S 2.741466 4.930568 6.161181 3.360711 1.672304 17 O 3.431733 4.988241 5.930105 4.327949 2.613528 18 H 1.110359 2.440536 4.733200 1.811929 2.011802 19 H 4.000628 5.544989 5.895566 4.342928 3.630063 16 17 18 19 16 S 0.000000 17 O 1.458455 0.000000 18 H 3.460023 3.878942 0.000000 19 H 2.442092 2.961512 4.993398 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): 1.9615713 0.7921717 0.6623235 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 344.6346583122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000371 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771282474460E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 0.000084481 0.000045757 0.000131248 2 6 0.000059665 0.000032434 0.000046747 3 6 0.000028859 -0.000055236 -0.000060748 4 6 -0.000024584 -0.000025208 -0.000093464 5 6 0.000036721 -0.000051756 -0.000033776 6 6 0.000048971 0.000039158 0.000080527 7 1 0.000005752 -0.000025935 -0.000015943 8 1 -0.000002070 0.000018299 0.000019519 9 1 0.000004994 0.000006932 0.000006391 10 6 0.000019695 -0.000104983 -0.000085121 11 6 -0.000120092 0.000011102 -0.000221324 12 1 0.000002306 -0.000008097 -0.000004865 13 1 0.000000361 0.000006128 0.000013419 14 1 -0.000008893 -0.000073230 -0.000196514 15 8 0.000167286 0.000107485 0.000316181 16 16 -0.000102329 -0.000020850 0.000071554 17 8 -0.000147336 0.000237218 -0.000043764 18 1 -0.000056588 -0.000143147 0.000091312 19 1 0.000002801 0.000003931 -0.000021378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316181 RMS 0.000090095 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221050302 at pt 276 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.68709 # 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 2.811947 -1.073946 0.056725 2 6 0 1.581969 -1.392570 0.633188 3 6 0 0.534968 -0.456628 0.627671 4 6 0 0.729128 0.804148 0.031451 5 6 0 1.967509 1.110955 -0.552148 6 6 0 3.006186 0.178992 -0.536138 7 1 0 -0.964598 -0.256226 2.158022 8 1 0 3.620323 -1.803790 0.062692 9 1 0 1.431285 -2.372449 1.082341 10 6 0 -0.789791 -0.794649 1.208069 11 6 0 -0.356911 1.839489 0.018091 12 1 0 2.120238 2.080315 -1.025514 13 1 0 3.964261 0.423633 -0.990918 14 1 0 -0.341859 2.441262 0.952060 15 8 0 -1.698189 1.335921 -0.058814 16 16 0 -2.082337 -0.290191 0.004565 17 8 0 -1.801084 -0.990908 -1.243375 18 1 0 -0.277755 2.518031 -0.857436 19 1 0 -0.892513 -1.869801 1.436257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395233 0.000000 3 C 2.427281 1.404361 0.000000 4 C 2.804641 2.432077 1.408096 0.000000 5 C 2.420247 2.796659 2.429293 1.402964 0.000000 6 C 1.399668 2.421885 2.804529 2.428574 1.395586 7 H 4.398455 3.178270 2.151937 2.918117 4.220363 8 H 1.089119 2.156259 3.413717 3.893755 3.406693 9 H 2.155046 1.088396 2.163442 3.418796 3.884996 10 C 3.791585 2.512617 1.485297 2.499540 3.785816 11 C 4.304795 3.818876 2.537556 1.500530 2.501772 12 H 3.405741 3.886124 3.417921 2.163553 1.089523 13 H 2.160585 3.407584 3.892909 3.414105 2.156837 14 H 4.806746 4.301286 3.044966 2.162100 3.060317 15 O 5.114893 4.322380 2.944738 2.486523 3.705581 16 S 4.956915 3.877828 2.695597 3.017057 4.321388 17 O 4.793455 3.889457 3.040297 3.354010 4.370117 18 H 4.825376 4.579666 3.422668 2.177459 2.667260 19 H 4.032309 2.644945 2.165311 3.428295 4.584582 6 7 8 9 10 6 C 0.000000 7 H 4.818199 0.000000 8 H 2.160367 5.273221 0.000000 9 H 3.407292 3.372796 2.480915 0.000000 10 C 4.289485 1.105833 4.666836 2.727351 0.000000 11 C 3.791417 3.056242 5.393873 4.697947 2.922691 12 H 2.153932 5.011042 4.303571 4.974416 4.660749 13 H 1.088385 5.888267 2.487931 4.304932 5.377803 14 H 4.306043 3.019701 5.874549 5.131553 3.276783 15 O 4.868005 2.826208 6.177307 4.984762 2.639983 16 S 5.138634 2.426494 5.900397 4.224091 1.836730 17 O 4.997869 3.578963 5.635445 4.214952 2.659100 18 H 4.044577 4.154666 5.892350 5.531759 3.937302 19 H 4.825739 1.769114 4.717704 2.403737 1.103890 11 12 13 14 15 11 C 0.000000 12 H 2.698772 0.000000 13 H 4.657819 2.479156 0.000000 14 H 1.111150 3.178521 5.136989 0.000000 15 O 1.434755 4.008617 5.810716 2.020712 0.000000 16 S 2.740951 4.933760 6.169430 3.374588 1.672072 17 O 3.418784 4.985644 5.941705 4.327709 2.613027 18 H 1.110510 2.443402 4.732760 1.812258 2.013160 19 H 4.007106 5.544403 5.894003 4.372978 3.627810 16 17 18 19 16 S 0.000000 17 O 1.458582 0.000000 18 H 3.447560 3.844754 0.000000 19 H 2.441432 2.962834 4.989191 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): 1.9669259 0.7900791 0.6607891 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 344.5717424597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771712445234E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-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 0.000069302 0.000038927 0.000112094 2 6 0.000049249 0.000029029 0.000038775 3 6 0.000023995 -0.000048106 -0.000051683 4 6 -0.000025704 -0.000011316 -0.000079546 5 6 0.000031677 -0.000044059 -0.000024595 6 6 0.000040053 0.000036224 0.000070783 7 1 0.000005205 -0.000023772 -0.000015787 8 1 -0.000002511 0.000015779 0.000016452 9 1 0.000003974 0.000006037 0.000005227 10 6 0.000016503 -0.000092243 -0.000073650 11 6 -0.000128498 0.000018898 -0.000200049 12 1 0.000002095 -0.000006776 -0.000003611 13 1 -0.000000484 0.000005455 0.000012001 14 1 -0.000015380 -0.000086817 -0.000204832 15 8 0.000195385 0.000113260 0.000278871 16 16 -0.000085398 -0.000020625 0.000059798 17 8 -0.000123862 0.000214176 -0.000031461 18 1 -0.000057925 -0.000149403 0.000110581 19 1 0.000002323 0.000005333 -0.000019370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278871 RMS 0.000084904 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263526728 at pt 272 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.95290 # 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 2.817862 -1.070990 0.065103 2 6 0 1.586202 -1.391598 0.636533 3 6 0 0.535825 -0.459184 0.623597 4 6 0 0.728573 0.800365 0.024837 5 6 0 1.969046 1.109070 -0.554027 6 6 0 3.010735 0.180851 -0.530589 7 1 0 -0.961634 -0.270276 2.156604 8 1 0 3.628582 -1.798117 0.077229 9 1 0 1.436640 -2.370549 1.088134 10 6 0 -0.788547 -0.801952 1.202336 11 6 0 -0.357111 1.836243 0.001315 12 1 0 2.120963 2.077600 -1.029410 13 1 0 3.970126 0.427438 -0.981520 14 1 0 -0.329097 2.459748 0.920805 15 8 0 -1.700792 1.336078 -0.043345 16 16 0 -2.085213 -0.290308 0.007396 17 8 0 -1.807800 -0.979820 -1.247792 18 1 0 -0.286620 2.493852 -0.890950 19 1 0 -0.889774 -1.878826 1.423372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427739 1.404584 0.000000 4 C 2.805125 2.431954 1.407881 0.000000 5 C 2.420016 2.795951 2.429062 1.403266 0.000000 6 C 1.399698 2.421582 2.804812 2.429107 1.395441 7 H 4.393190 3.171663 2.151321 2.923612 4.223624 8 H 1.089094 2.156245 3.414148 3.894214 3.406506 9 H 2.154813 1.088420 2.163464 3.418575 3.884314 10 C 3.791025 2.511424 1.485392 2.501115 3.786969 11 C 4.305407 3.820854 2.540385 1.500769 2.499638 12 H 3.405473 3.885443 3.417655 2.163681 1.089549 13 H 2.160653 3.407357 3.893190 3.414601 2.156779 14 H 4.806422 4.310689 3.058854 2.162169 3.046460 15 O 5.120935 4.325133 2.944526 2.488664 3.712147 16 S 4.965173 3.884320 2.697788 3.017824 4.325560 17 O 4.809237 3.903780 3.043968 3.349901 4.371423 18 H 4.822857 4.575739 3.419165 2.176506 2.668177 19 H 4.030392 2.643287 2.165030 3.428267 4.583719 6 7 8 9 10 6 C 0.000000 7 H 4.817078 0.000000 8 H 2.160438 5.265755 0.000000 9 H 3.407004 3.362215 2.480770 0.000000 10 C 4.289927 1.106014 4.665752 2.724884 0.000000 11 C 3.790202 3.073783 5.394449 4.700618 2.930642 12 H 2.153642 5.016534 4.303341 4.973763 4.662377 13 H 1.088383 5.887011 2.488111 4.304736 5.378253 14 H 4.295857 3.062733 5.874032 5.145638 3.305910 15 O 4.875494 2.822500 6.183845 4.986261 2.637249 16 S 5.145882 2.425268 5.909806 4.230702 1.836029 17 O 5.007976 3.579017 5.655046 4.232855 2.659632 18 H 4.043808 4.169369 5.889582 5.527096 3.936509 19 H 4.824334 1.769244 4.715311 2.401328 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694717 0.000000 13 H 4.655715 2.478857 0.000000 14 H 1.111308 3.154705 5.121762 0.000000 15 O 1.434446 4.015967 5.819374 2.018357 0.000000 16 S 2.740181 4.936989 6.177398 3.388372 1.671971 17 O 3.405140 4.983040 5.952791 4.326662 2.612571 18 H 1.110656 2.447221 4.732669 1.812574 2.014636 19 H 4.013442 5.543824 5.892452 4.403426 3.625551 16 17 18 19 16 S 0.000000 17 O 1.458726 0.000000 18 H 3.434168 3.808901 0.000000 19 H 2.440790 2.964136 4.983994 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): 1.9722271 0.7881122 0.6593407 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 344.5153378849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_IRCDIELSALDERENDOPM6.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772099204866E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 0.000058944 0.000034316 0.000098781 2 6 0.000042292 0.000026452 0.000033276 3 6 0.000020344 -0.000042989 -0.000045384 4 6 -0.000026799 -0.000000353 -0.000070300 5 6 0.000027688 -0.000038142 -0.000017924 6 6 0.000034156 0.000034285 0.000064006 7 1 0.000004857 -0.000022270 -0.000015818 8 1 -0.000002596 0.000013869 0.000014312 9 1 0.000003320 0.000005348 0.000004426 10 6 0.000014259 -0.000083554 -0.000065791 11 6 -0.000134562 0.000024716 -0.000184530 12 1 0.000001876 -0.000005762 -0.000002716 13 1 -0.000001007 0.000004978 0.000011000 14 1 -0.000021244 -0.000099584 -0.000211475 15 8 0.000217562 0.000118191 0.000248648 16 16 -0.000073881 -0.000019875 0.000052102 17 8 -0.000108659 0.000198070 -0.000022499 18 1 -0.000058548 -0.000154082 0.000127892 19 1 0.000001998 0.000006384 -0.000018005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248648 RMS 0.000082174 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301919783 at pt 359 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 12.21871 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21871 2 -0.07176 -11.95290 3 -0.07172 -11.68709 4 -0.07167 -11.42128 5 -0.07161 -11.15547 6 -0.07155 -10.88966 7 -0.07147 -10.62384 8 -0.07138 -10.35802 9 -0.07127 -10.09219 10 -0.07115 -9.82636 11 -0.07101 -9.56053 12 -0.07085 -9.29471 13 -0.07067 -9.02888 14 -0.07047 -8.76306 15 -0.07025 -8.49725 16 -0.07000 -8.23145 17 -0.06972 -7.96566 18 -0.06941 -7.69988 19 -0.06907 -7.43412 20 -0.06870 -7.16838 21 -0.06829 -6.90267 22 -0.06784 -6.63698 23 -0.06733 -6.37132 24 -0.06677 -6.10567 25 -0.06614 -5.84003 26 -0.06543 -5.57442 27 -0.06463 -5.30887 28 -0.06371 -5.04349 29 -0.06264 -4.77848 30 -0.06133 -4.51386 31 -0.05965 -4.24928 32 -0.05744 -3.98487 33 -0.05448 -3.72027 34 -0.05059 -3.45502 35 -0.04578 -3.18941 36 -0.04022 -2.92366 37 -0.03420 -2.65786 38 -0.02800 -2.39205 39 -0.02192 -2.12624 40 -0.01627 -1.86042 41 -0.01131 -1.59461 42 -0.00725 -1.32880 43 -0.00418 -1.06301 44 -0.00208 -0.79723 45 -0.00081 -0.53147 46 -0.00018 -0.26576 47 0.00000 0.00000 48 -0.00012 0.26576 49 -0.00044 0.53151 50 -0.00086 0.79729 51 -0.00134 1.06308 52 -0.00184 1.32888 53 -0.00234 1.59468 54 -0.00282 1.86048 55 -0.00327 2.12629 56 -0.00368 2.39209 57 -0.00407 2.65789 58 -0.00442 2.92370 59 -0.00474 3.18950 60 -0.00502 3.45531 61 -0.00529 3.72111 62 -0.00552 3.98691 63 -0.00574 4.25272 64 -0.00593 4.51852 65 -0.00611 4.78432 66 -0.00627 5.05013 67 -0.00642 5.31593 68 -0.00655 5.58174 69 -0.00667 5.84754 70 -0.00678 6.11334 71 -0.00689 6.37915 72 -0.00698 6.64494 73 -0.00706 6.91074 74 -0.00714 7.17652 75 -0.00721 7.44230 76 -0.00727 7.70807 77 -0.00733 7.97382 78 -0.00739 8.23955 79 -0.00744 8.50527 80 -0.00748 8.77098 81 -0.00753 9.03668 82 -0.00757 9.30237 83 -0.00761 9.56807 84 -0.00765 9.83378 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 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 2.817862 -1.070990 0.065103 2 6 0 1.586202 -1.391598 0.636533 3 6 0 0.535825 -0.459184 0.623597 4 6 0 0.728573 0.800365 0.024837 5 6 0 1.969046 1.109070 -0.554027 6 6 0 3.010735 0.180851 -0.530589 7 1 0 -0.961634 -0.270276 2.156604 8 1 0 3.628582 -1.798117 0.077229 9 1 0 1.436640 -2.370549 1.088134 10 6 0 -0.788547 -0.801952 1.202336 11 6 0 -0.357111 1.836243 0.001315 12 1 0 2.120963 2.077600 -1.029410 13 1 0 3.970126 0.427438 -0.981520 14 1 0 -0.329097 2.459748 0.920805 15 8 0 -1.700792 1.336078 -0.043345 16 16 0 -2.085213 -0.290308 0.007396 17 8 0 -1.807800 -0.979820 -1.247792 18 1 0 -0.286620 2.493852 -0.890950 19 1 0 -0.889774 -1.878826 1.423372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427739 1.404584 0.000000 4 C 2.805125 2.431954 1.407881 0.000000 5 C 2.420016 2.795951 2.429062 1.403266 0.000000 6 C 1.399698 2.421582 2.804812 2.429107 1.395441 7 H 4.393190 3.171663 2.151321 2.923612 4.223624 8 H 1.089094 2.156245 3.414148 3.894214 3.406506 9 H 2.154813 1.088420 2.163464 3.418575 3.884314 10 C 3.791025 2.511424 1.485392 2.501115 3.786969 11 C 4.305407 3.820854 2.540385 1.500769 2.499638 12 H 3.405473 3.885443 3.417655 2.163681 1.089549 13 H 2.160653 3.407357 3.893190 3.414601 2.156779 14 H 4.806422 4.310689 3.058854 2.162169 3.046460 15 O 5.120935 4.325133 2.944526 2.488664 3.712147 16 S 4.965173 3.884320 2.697788 3.017824 4.325560 17 O 4.809237 3.903780 3.043968 3.349901 4.371423 18 H 4.822857 4.575739 3.419165 2.176506 2.668177 19 H 4.030392 2.643287 2.165030 3.428267 4.583719 6 7 8 9 10 6 C 0.000000 7 H 4.817078 0.000000 8 H 2.160438 5.265755 0.000000 9 H 3.407004 3.362215 2.480770 0.000000 10 C 4.289927 1.106014 4.665752 2.724884 0.000000 11 C 3.790202 3.073783 5.394449 4.700618 2.930642 12 H 2.153642 5.016534 4.303341 4.973763 4.662377 13 H 1.088383 5.887011 2.488111 4.304736 5.378253 14 H 4.295857 3.062733 5.874032 5.145638 3.305910 15 O 4.875494 2.822500 6.183845 4.986261 2.637249 16 S 5.145882 2.425268 5.909806 4.230702 1.836029 17 O 5.007976 3.579017 5.655046 4.232855 2.659632 18 H 4.043808 4.169369 5.889582 5.527096 3.936509 19 H 4.824334 1.769244 4.715311 2.401328 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694717 0.000000 13 H 4.655715 2.478857 0.000000 14 H 1.111308 3.154705 5.121762 0.000000 15 O 1.434446 4.015967 5.819374 2.018357 0.000000 16 S 2.740181 4.936989 6.177398 3.388372 1.671971 17 O 3.405140 4.983040 5.952791 4.326662 2.612571 18 H 1.110656 2.447221 4.732669 1.812574 2.014636 19 H 4.013442 5.543824 5.892452 4.403426 3.625551 16 17 18 19 16 S 0.000000 17 O 1.458726 0.000000 18 H 3.434168 3.808901 0.000000 19 H 2.440790 2.964136 4.983994 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): 1.9722271 0.7881122 0.6593407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 1 1 C 1S 0.03877 0.31541 -0.19843 -0.10284 0.37639 2 1PX -0.02133 -0.09272 0.03951 -0.06188 -0.03180 3 1PY 0.01148 0.08179 -0.03929 -0.08957 0.00576 4 1PZ 0.00212 -0.00060 0.00235 0.05965 0.00920 5 2 C 1S 0.07678 0.32297 -0.16509 0.21090 0.25491 6 1PX -0.03054 0.01047 -0.03569 -0.14387 0.12080 7 1PY 0.03145 0.11503 -0.03526 0.02198 -0.01048 8 1PZ -0.00608 -0.04950 0.02771 0.04288 -0.03877 9 3 C 1S 0.19454 0.34957 -0.04123 0.38888 -0.09632 10 1PX -0.05540 0.10341 -0.08195 -0.09342 0.07893 11 1PY 0.02034 0.04173 0.05774 -0.09870 -0.15019 12 1PZ -0.01210 -0.04632 0.00795 0.07634 0.03021 13 4 C 1S 0.15488 0.37769 0.06919 -0.05814 -0.39549 14 1PX -0.04458 0.07372 -0.13286 -0.09561 0.02481 15 1PY -0.03383 -0.06361 0.07533 -0.15191 -0.09052 16 1PZ 0.01657 0.00542 0.00904 0.10192 0.01420 17 5 C 1S 0.05696 0.34205 -0.09836 -0.30890 -0.19505 18 1PX -0.02531 -0.03235 -0.05441 -0.04052 0.15977 19 1PY -0.01887 -0.10504 0.06084 0.02744 -0.06431 20 1PZ 0.01472 0.05809 -0.00825 0.00286 -0.03392 21 6 C 1S 0.03571 0.31783 -0.18342 -0.29501 0.18309 22 1PX -0.02059 -0.11237 0.03925 0.04789 0.03688 23 1PY -0.00293 -0.02368 0.02873 -0.03855 -0.13770 24 1PZ 0.00813 0.05063 -0.02655 -0.00090 0.04436 25 7 H 1S 0.08258 0.03725 0.02932 0.18718 -0.02679 26 8 H 1S 0.00834 0.08982 -0.06506 -0.03927 0.15808 27 9 H 1S 0.02611 0.09302 -0.05303 0.10823 0.10438 28 10 C 1S 0.23712 0.08123 0.03026 0.44594 -0.06261 29 1PX -0.02188 0.08526 -0.00479 0.09526 -0.03187 30 1PY 0.04041 0.02000 0.04362 0.00621 -0.02035 31 1PZ -0.08982 -0.00380 0.00683 -0.01735 0.00951 32 11 C 1S 0.13840 0.17019 0.36040 -0.16175 -0.27351 33 1PX -0.03800 0.04337 -0.15346 0.02024 -0.20546 34 1PY -0.07528 -0.04908 -0.07466 -0.01614 0.00836 35 1PZ 0.00183 0.00418 0.00371 0.03119 -0.00249 36 12 H 1S 0.01623 0.10328 -0.01905 -0.13360 -0.10106 37 13 H 1S 0.00740 0.09045 -0.05952 -0.11853 0.07475 38 14 H 1S 0.04503 0.06657 0.13794 -0.06165 -0.12116 39 15 O 1S 0.28676 0.04785 0.62557 -0.17012 0.43315 40 1PX 0.06142 0.06137 0.19136 -0.05802 -0.06421 41 1PY -0.13289 0.03518 -0.00429 -0.04152 -0.09513 42 1PZ -0.00475 0.01361 0.02653 0.02860 0.00325 43 16 S 1S 0.57344 -0.16792 -0.05313 0.02664 0.08316 44 1PX 0.17810 -0.00333 0.03736 0.06848 -0.00461 45 1PY -0.04072 0.06070 0.21287 -0.01442 0.14858 46 1PZ -0.17084 0.11506 0.13646 0.17170 0.01650 47 1D 0 0.03150 -0.02016 -0.03386 -0.01364 -0.01808 48 1D+1 -0.00419 0.00894 0.01180 0.02263 0.00029 49 1D-1 0.04284 -0.02346 -0.02894 -0.02431 -0.00705 50 1D+2 -0.02093 0.01053 -0.00470 0.01393 -0.02258 51 1D-2 -0.00379 0.00556 0.01984 -0.00568 0.01002 52 17 O 1S 0.47866 -0.25608 -0.33201 -0.23454 -0.09921 53 1PX -0.02470 0.02604 0.03390 0.03124 0.00103 54 1PY 0.13724 -0.05512 -0.03713 -0.04219 0.01289 55 1PZ 0.23814 -0.09989 -0.10915 -0.03467 -0.01945 56 18 H 1S 0.04194 0.06476 0.13038 -0.08937 -0.12502 57 19 H 1S 0.08333 0.02788 -0.00768 0.19465 -0.01528 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 1 1 C 1S 0.16988 0.27186 0.26244 -0.05539 0.20892 2 1PX -0.10912 0.13979 0.02245 -0.16693 0.06756 3 1PY -0.13585 0.04414 -0.09950 -0.18344 -0.12427 4 1PZ 0.09663 -0.06782 0.03309 0.13553 0.03317 5 2 C 1S 0.34554 -0.12294 -0.03918 0.32051 -0.14930 6 1PX 0.05176 0.12862 0.23014 0.05222 0.21360 7 1PY -0.00647 -0.07605 -0.02736 -0.17838 -0.03569 8 1PZ -0.01319 -0.01398 -0.07495 0.05401 -0.04761 9 3 C 1S 0.07492 -0.19302 -0.16124 -0.25307 -0.12624 10 1PX 0.14837 -0.19331 0.01113 0.06922 -0.10887 11 1PY -0.05414 -0.04818 0.18733 -0.25488 0.13880 12 1PZ -0.02276 0.09188 -0.10116 0.07349 0.02506 13 4 C 1S 0.02667 -0.18254 0.23768 -0.13993 0.16361 14 1PX -0.12729 -0.16256 -0.06083 0.15994 0.15278 15 1PY 0.02521 0.15966 0.07778 0.26312 0.03058 16 1PZ 0.04089 0.00335 -0.00775 -0.17040 -0.06398 17 5 C 1S -0.30933 -0.13754 -0.13245 0.31341 0.11183 18 1PX -0.11702 0.12435 -0.21211 -0.03230 -0.23265 19 1PY 0.03973 0.00848 0.02349 0.17266 0.04692 20 1PZ 0.02532 -0.04557 0.06699 -0.06196 0.06509 21 6 C 1S -0.28325 0.24962 -0.17785 -0.18810 -0.20468 22 1PX 0.03737 0.11635 0.01661 -0.11799 -0.08965 23 1PY -0.14218 -0.12672 -0.19006 0.17604 -0.11967 24 1PZ 0.04678 0.01296 0.07432 -0.03316 0.08380 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08224 0.16478 0.16597 -0.02452 0.17947 27 9 H 1S 0.15215 -0.02692 -0.04100 0.24965 -0.07714 28 10 C 1S -0.26093 0.32741 -0.12666 0.09282 0.24587 29 1PX 0.08793 -0.08183 -0.17449 -0.13341 -0.02717 30 1PY -0.02988 -0.02858 0.09738 -0.11365 -0.04403 31 1PZ 0.00160 0.05135 -0.07449 0.05612 0.21175 32 11 C 1S 0.29787 0.32569 0.02522 0.07281 -0.19852 33 1PX -0.03305 -0.00853 0.23619 0.04041 -0.02115 34 1PY 0.03821 0.09535 -0.08012 0.11654 -0.11077 35 1PZ -0.00154 0.01810 0.01326 -0.05734 -0.02404 36 12 H 1S -0.13455 -0.03365 -0.08262 0.24653 0.03864 37 13 H 1S -0.13804 0.15175 -0.11407 -0.11382 -0.18172 38 14 H 1S 0.13885 0.18011 -0.00252 0.04493 -0.14351 39 15 O 1S -0.03996 -0.24067 -0.19234 -0.00982 0.20685 40 1PX 0.16035 0.17614 -0.12310 -0.03773 -0.05446 41 1PY 0.19218 0.15324 -0.28178 -0.01928 0.09797 42 1PZ -0.02550 0.02876 0.01964 -0.00860 -0.00221 43 16 S 1S -0.22251 0.00795 0.35017 0.15170 -0.29713 44 1PX -0.06218 0.06325 0.02735 -0.00556 -0.00024 45 1PY -0.09864 -0.16108 0.11747 -0.01262 -0.02508 46 1PZ -0.16629 0.10977 0.08943 0.06269 0.01737 47 1D 0 0.02257 0.01726 -0.01993 0.00018 0.00751 48 1D+1 -0.02208 0.01702 0.00886 0.00683 0.00718 49 1D-1 0.02552 -0.00732 -0.01547 -0.00967 -0.00134 50 1D+2 0.00962 0.03014 -0.01371 -0.00518 -0.00362 51 1D-2 -0.00218 -0.01244 0.01013 -0.00452 -0.00560 52 17 O 1S 0.29130 -0.02803 -0.32225 -0.11925 0.30773 53 1PX -0.02078 0.01593 -0.00222 -0.01159 0.02596 54 1PY 0.00188 -0.03833 0.06182 0.00844 -0.10208 55 1PZ 0.00094 0.02444 0.07084 0.04525 -0.15472 56 18 H 1S 0.13757 0.16294 -0.01143 0.10594 -0.12050 57 19 H 1S -0.10165 0.17166 -0.11244 0.12374 0.16662 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 1 1 C 1S 0.01634 0.04388 -0.06577 0.14786 -0.07918 2 1PX 0.21718 0.02419 -0.20413 0.17385 0.23702 3 1PY -0.14955 -0.27228 -0.01993 -0.12695 -0.04726 4 1PZ -0.00913 0.07958 0.12231 0.02132 -0.05602 5 2 C 1S 0.05143 0.00937 0.09750 -0.13771 0.03230 6 1PX -0.08265 0.14553 0.18260 -0.01220 -0.18023 7 1PY -0.21001 -0.17431 -0.04852 0.19340 -0.18145 8 1PZ 0.13201 -0.02869 0.02881 -0.03237 0.14127 9 3 C 1S 0.07896 0.03192 -0.09513 0.20775 -0.04349 10 1PX -0.16517 -0.17445 0.05159 -0.06443 0.13325 11 1PY -0.04997 0.14692 0.18259 -0.01064 0.01007 12 1PZ 0.11997 -0.11025 0.06305 0.10757 -0.05049 13 4 C 1S 0.06495 0.00210 -0.01739 -0.16366 0.19078 14 1PX -0.19422 -0.12408 -0.07669 0.14849 0.15471 15 1PY 0.16761 -0.17222 -0.00167 -0.07840 0.03272 16 1PZ 0.02222 0.00980 0.22811 0.12794 0.03710 17 5 C 1S -0.00093 0.12168 -0.00743 0.13423 -0.03495 18 1PX 0.03176 0.13572 0.21600 0.03794 -0.20473 19 1PY 0.22848 0.10701 -0.06953 0.25057 -0.01417 20 1PZ -0.09976 -0.14269 0.04417 -0.04790 0.13443 21 6 C 1S 0.07063 -0.06364 0.04056 -0.15696 0.04734 22 1PX 0.28462 0.00573 -0.08831 -0.03059 0.26529 23 1PY 0.05026 0.18584 0.18886 -0.02194 -0.03135 24 1PZ -0.11898 -0.10631 -0.00142 0.05844 -0.05520 25 7 H 1S -0.01103 -0.12630 0.18954 -0.04478 -0.10869 26 8 H 1S 0.17747 0.15616 -0.12539 0.22499 0.10382 27 9 H 1S 0.18724 0.08278 0.06591 -0.20290 0.19404 28 10 C 1S -0.02796 -0.04666 -0.00634 -0.02166 -0.05162 29 1PX 0.26139 -0.00906 -0.11769 0.20114 -0.14009 30 1PY 0.06460 0.12873 0.23842 0.13208 -0.24892 31 1PZ 0.01764 -0.25611 0.17851 -0.10018 -0.03658 32 11 C 1S 0.00888 -0.10821 0.03852 -0.00490 -0.06933 33 1PX 0.26118 -0.24166 0.04103 -0.05672 -0.02085 34 1PY -0.11742 -0.25733 -0.01475 0.35232 -0.03252 35 1PZ -0.01016 0.00084 0.43391 0.21765 0.30100 36 12 H 1S 0.16146 0.17346 -0.04366 0.24544 -0.09358 37 13 H 1S 0.23488 0.02916 -0.00254 -0.12004 0.19932 38 14 H 1S -0.03715 -0.15833 0.25536 0.25927 0.12159 39 15 O 1S 0.01752 -0.08723 -0.04459 0.05743 0.12717 40 1PX -0.18458 0.37864 -0.02837 -0.21284 -0.07169 41 1PY -0.27489 0.13304 -0.10847 0.15402 0.21661 42 1PZ -0.04377 0.03570 0.32849 0.13805 0.24046 43 16 S 1S -0.14037 -0.01169 -0.02138 0.07920 0.06589 44 1PX -0.02220 0.16945 -0.00706 -0.08886 -0.09758 45 1PY 0.24807 -0.19110 0.09908 -0.01756 -0.20796 46 1PZ -0.11198 0.06346 0.11611 -0.03468 0.07249 47 1D 0 -0.02478 0.00533 -0.00166 0.01054 0.00471 48 1D+1 -0.01231 0.00473 0.01364 0.00022 0.00567 49 1D-1 -0.00510 0.00639 0.01737 0.03018 0.03469 50 1D+2 -0.02929 0.04200 -0.01053 0.00338 -0.00858 51 1D-2 0.02036 -0.00539 0.01531 -0.01465 -0.02163 52 17 O 1S 0.15092 -0.08005 0.18422 -0.08044 -0.07081 53 1PX 0.01893 0.08667 0.01417 -0.08279 -0.09296 54 1PY 0.04398 -0.04840 -0.06491 0.04563 -0.10972 55 1PZ -0.17335 0.11724 -0.15105 0.09677 0.17219 56 18 H 1S -0.01749 -0.16301 -0.21586 0.02920 -0.21923 57 19 H 1S -0.06036 -0.13223 -0.12049 -0.12916 0.15169 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 1 1 C 1S -0.05003 0.00582 0.04387 -0.04105 -0.00524 2 1PX 0.02547 -0.06633 0.05423 0.20981 0.26851 3 1PY -0.14837 0.03582 0.20484 0.10090 -0.26954 4 1PZ 0.12025 0.01790 -0.01500 -0.08712 -0.00713 5 2 C 1S 0.02323 0.06963 -0.01140 0.03914 -0.06165 6 1PX 0.11650 -0.06056 -0.07882 -0.21450 -0.17075 7 1PY -0.07113 0.36825 0.09278 -0.12849 0.07747 8 1PZ 0.10570 -0.10979 0.11225 0.17928 0.00555 9 3 C 1S 0.01009 0.03915 -0.03103 -0.00256 0.02553 10 1PX 0.08875 0.34644 0.02457 0.03259 0.23540 11 1PY 0.26386 -0.03865 -0.13752 -0.08888 -0.02117 12 1PZ 0.06595 -0.07348 0.22943 0.09880 -0.09521 13 4 C 1S 0.07575 -0.01285 -0.02763 -0.04861 -0.04646 14 1PX 0.02026 -0.06820 -0.01351 0.26952 0.12798 15 1PY -0.15368 0.00145 0.23589 0.02089 -0.17707 16 1PZ 0.12112 -0.00148 0.03167 -0.11514 0.00035 17 5 C 1S -0.03896 -0.04792 0.05734 0.03780 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39 40 V V V V V Eigenvalues -- 0.11516 0.12388 0.13862 0.16081 0.16983 1 1 C 1S 0.00286 -0.07506 0.03386 0.07244 0.01087 2 1PX 0.03446 0.13694 -0.10040 0.01725 0.24177 3 1PY 0.05510 0.01786 -0.14190 0.15555 -0.01289 4 1PZ 0.02323 -0.04743 0.09526 -0.08259 -0.07830 5 2 C 1S 0.01861 -0.03381 -0.11587 -0.01850 -0.03852 6 1PX -0.02978 0.19627 0.01443 0.00591 0.36708 7 1PY 0.01678 -0.06117 -0.15482 0.13881 -0.18434 8 1PZ -0.06648 -0.05801 0.05962 -0.03774 -0.06056 9 3 C 1S 0.02506 -0.13257 0.21921 0.34411 0.32295 10 1PX 0.07395 0.40103 -0.24889 -0.20766 0.07975 11 1PY 0.16929 0.01586 -0.25650 0.35322 -0.20222 12 1PZ 0.00817 -0.12091 0.19217 -0.12145 0.07134 13 4 C 1S 0.07229 -0.14377 -0.15908 -0.33735 0.24738 14 1PX -0.04718 0.37373 0.13718 0.29450 0.07820 15 1PY 0.13439 -0.21902 -0.33018 0.25295 0.20331 16 1PZ -0.20113 -0.05365 0.06665 -0.17122 -0.10662 17 5 C 1S -0.09475 -0.03755 0.08007 0.02611 -0.01923 18 1PX 0.12087 0.21413 -0.02327 0.03567 0.29455 19 1PY 0.09141 -0.04967 -0.10911 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1S 0.09769 0.01660 0.04293 -0.01398 -0.02220 40 1PX 0.45279 -0.02047 0.11834 -0.08048 -0.01146 41 1PY 0.18782 0.05127 0.12144 0.00948 -0.02948 42 1PZ 0.00924 -0.00296 0.01315 0.00651 0.01287 43 16 S 1S 0.05836 0.00245 0.03605 0.00485 -0.00754 44 1PX -0.05048 -0.02773 0.04088 0.03559 0.00038 45 1PY 0.28437 0.02583 0.11034 -0.02989 0.00922 46 1PZ -0.02444 0.01449 -0.04666 -0.00961 -0.00997 47 1D 0 0.10302 -0.00093 0.09386 -0.00010 -0.00226 48 1D+1 0.00088 0.00650 0.01861 -0.00401 0.01424 49 1D-1 0.05920 0.02533 -0.02680 -0.01134 -0.02545 50 1D+2 0.22452 0.07165 0.08784 -0.06068 -0.09214 51 1D-2 -0.04081 -0.04061 -0.04146 0.02356 -0.02685 52 17 O 1S 0.02032 0.00715 -0.00537 -0.00825 0.00028 53 1PX -0.00272 -0.00164 -0.00865 -0.00058 0.00514 54 1PY -0.09415 -0.00142 -0.06710 0.00039 0.00530 55 1PZ 0.07296 0.01629 0.01023 -0.01983 0.00017 56 18 H 1S -0.11670 -0.00596 0.01916 -0.11099 -0.09627 57 19 H 1S 0.09056 0.04701 -0.11701 0.13050 -0.23852 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17879 0.18104 0.18814 0.19308 1 1 C 1S 0.11564 0.17199 0.14349 0.09586 0.12701 2 1PX 0.12790 -0.04204 -0.35038 -0.12751 -0.11868 3 1PY 0.40686 0.19131 -0.03371 -0.03665 -0.01006 4 1PZ -0.21366 -0.06970 0.14339 0.05263 0.04899 5 2 C 1S -0.01673 0.14672 -0.20242 -0.23723 -0.14829 6 1PX 0.20018 -0.23360 -0.31485 0.06206 -0.07669 7 1PY 0.01386 0.17327 -0.07651 -0.24765 -0.09071 8 1PZ -0.08454 0.01753 0.12879 0.10447 0.05742 9 3 C 1S -0.03777 -0.31441 -0.00968 0.11970 0.06412 10 1PX 0.02648 -0.29914 0.01346 0.19074 0.07429 11 1PY -0.19514 -0.06709 0.11249 -0.26568 -0.01270 12 1PZ 0.09549 0.11370 -0.00577 -0.02028 0.00760 13 4 C 1S -0.03080 0.35858 0.06847 0.16813 0.08465 14 1PX -0.07609 0.23699 0.22562 0.12635 0.11461 15 1PY -0.24126 -0.15538 0.04390 -0.00222 0.03090 16 1PZ 0.11114 -0.00731 -0.09113 0.00105 -0.14897 17 5 C 1S -0.04992 -0.06650 -0.23468 -0.28595 -0.10068 18 1PX -0.31053 0.37413 0.06879 -0.05147 0.11184 19 1PY 0.20602 -0.04632 0.16362 0.21289 0.09123 20 1PZ 0.02941 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0.21652 1 1 C 1S 0.41165 0.18189 -0.00680 -0.08354 -0.04466 2 1PX -0.07030 0.01827 -0.04535 -0.00904 -0.02293 3 1PY 0.06372 -0.05774 0.08003 0.08618 0.01617 4 1PZ -0.00882 0.01625 -0.02024 -0.02936 0.00235 5 2 C 1S -0.24461 -0.10037 -0.30435 0.00440 0.04744 6 1PX -0.13665 -0.04188 0.12510 0.08495 -0.01101 7 1PY -0.08415 -0.04055 0.19564 0.05013 0.01318 8 1PZ 0.08829 0.02958 -0.11696 -0.05868 -0.00314 9 3 C 1S -0.01561 0.08715 0.11571 0.03629 -0.01533 10 1PX 0.12863 0.04146 0.07436 -0.14125 -0.06406 11 1PY -0.11120 0.00592 -0.06215 -0.11609 0.01916 12 1PZ 0.00060 -0.00353 -0.01350 0.12753 0.02133 13 4 C 1S -0.00616 -0.05363 0.03424 0.09036 -0.02622 14 1PX -0.15353 -0.08091 -0.03013 0.08977 -0.01021 15 1PY -0.06436 0.09522 0.15439 -0.04555 -0.02921 16 1PZ 0.09056 -0.01293 -0.05109 -0.02642 0.00340 17 5 C 1S 0.29218 0.15737 -0.15952 -0.23378 0.04022 18 1PX 0.07028 0.02961 0.09200 0.00205 -0.01535 19 1PY -0.08300 0.01200 -0.32618 -0.15294 0.01294 20 1PZ 0.00149 -0.01486 0.10848 0.07114 0.00382 21 6 C 1S -0.37751 -0.08369 -0.25368 0.06202 0.04707 22 1PX 0.09333 0.05917 -0.07575 0.04709 0.06180 23 1PY 0.04481 -0.00659 -0.03952 0.07624 -0.00804 24 1PZ -0.04408 -0.01712 0.04589 -0.05183 -0.02043 25 7 H 1S 0.07406 0.20719 -0.07540 0.30524 0.21648 26 8 H 1S -0.23734 -0.19219 0.07256 0.12103 0.05775 27 9 H 1S 0.06648 0.01973 0.45599 0.05050 -0.03202 28 10 C 1S -0.07121 -0.22251 0.06816 -0.37913 -0.20147 29 1PX 0.03812 -0.00018 -0.01381 -0.10451 0.06127 30 1PY 0.10885 0.07161 -0.04753 0.15324 -0.03503 31 1PZ -0.08911 -0.13537 0.07075 -0.20748 -0.10716 32 11 C 1S 0.18326 -0.39835 -0.13153 0.09518 -0.07839 33 1PX 0.01073 -0.02513 -0.06265 0.01168 0.07051 34 1PY 0.21185 -0.27494 -0.02624 0.06976 -0.04797 35 1PZ -0.12897 0.09884 0.02026 -0.00423 0.03797 36 12 H 1S -0.15762 -0.16073 0.39611 0.32250 -0.03721 37 13 H 1S 0.20171 0.01726 0.27163 -0.12666 -0.08772 38 14 H 1S -0.12018 0.30502 0.07906 -0.09299 0.03551 39 15 O 1S 0.00430 0.00128 -0.00469 -0.00626 -0.00158 40 1PX -0.00109 0.02002 0.01220 -0.00840 0.06369 41 1PY -0.00293 0.00901 -0.00993 0.03621 0.08513 42 1PZ 0.00408 -0.00540 0.00191 -0.01392 -0.04469 43 16 S 1S -0.00146 -0.00712 0.00575 -0.00843 0.05089 44 1PX -0.01086 0.02761 -0.01460 0.03693 -0.05556 45 1PY -0.01336 0.00972 0.00520 -0.00048 0.01654 46 1PZ 0.00097 0.00535 -0.00314 0.00126 0.02447 47 1D 0 -0.06087 0.01185 0.11654 -0.24010 0.19179 48 1D+1 0.03390 -0.15123 0.14529 -0.27159 0.70519 49 1D-1 0.06879 -0.02897 -0.04593 0.12900 0.24924 50 1D+2 -0.07321 0.21985 -0.03389 -0.03677 -0.40050 51 1D-2 0.04680 -0.01325 -0.01157 0.07525 0.12448 52 17 O 1S -0.00178 0.00142 -0.00013 -0.00338 -0.00926 53 1PX 0.01518 -0.04793 0.03304 -0.05446 0.17301 54 1PY 0.02271 -0.02578 -0.01463 0.03533 0.02602 55 1PZ -0.01485 0.00906 0.01312 -0.04108 -0.03483 56 18 H 1S -0.31820 0.48510 0.10371 -0.11035 0.08982 57 19 H 1S 0.15217 0.23353 -0.11144 0.39146 0.11785 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23755 1 1 C 1S -0.35161 -0.01893 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0.16058 0.25544 -0.04508 0.00170 22 1PX -0.02171 0.24525 0.19602 0.32609 -0.00116 23 1PY -0.22340 0.01140 -0.08326 0.11882 0.00453 24 1PZ 0.10389 -0.09282 -0.03648 -0.16651 -0.00140 25 7 H 1S 0.02284 0.09544 -0.08889 -0.10865 0.02039 26 8 H 1S 0.53577 0.12706 0.04833 0.23622 -0.00280 27 9 H 1S -0.05296 0.13231 0.44375 -0.25660 0.00098 28 10 C 1S -0.05885 -0.12366 0.11144 0.14465 0.06453 29 1PX -0.03541 0.08141 -0.03673 0.00322 -0.03531 30 1PY 0.04794 0.03279 0.00026 -0.02973 -0.09327 31 1PZ -0.01685 -0.03662 0.02944 0.05732 -0.04155 32 11 C 1S -0.02783 0.10169 -0.03744 -0.08185 0.03924 33 1PX -0.02458 -0.06901 0.04589 0.00708 -0.03527 34 1PY 0.02413 0.06108 -0.00018 -0.03356 -0.01542 35 1PZ 0.00775 -0.06154 0.00325 0.01047 0.00318 36 12 H 1S -0.30269 0.00161 -0.20306 0.21460 0.00854 37 13 H 1S 0.22998 -0.32946 -0.31477 -0.28729 -0.00163 38 14 H 1S 0.00204 -0.03868 0.01837 0.05255 -0.01740 39 15 O 1S -0.00092 0.01029 -0.00083 -0.00089 -0.01489 40 1PX 0.00066 -0.06915 0.03702 0.02165 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-0.00541 0.00064 5 2 C 1S 0.01305 -0.00111 6 1PX 0.01707 -0.00188 7 1PY 0.00973 -0.00162 8 1PZ -0.01008 0.00041 9 3 C 1S 0.02540 -0.00539 10 1PX -0.04913 0.01168 11 1PY -0.01154 0.00330 12 1PZ 0.01769 0.00112 13 4 C 1S 0.03461 0.00616 14 1PX 0.02841 -0.00160 15 1PY 0.01538 0.00443 16 1PZ -0.01128 -0.00076 17 5 C 1S -0.02762 -0.00123 18 1PX 0.02127 0.00133 19 1PY 0.00774 0.00083 20 1PZ -0.01207 -0.00080 21 6 C 1S -0.00400 0.00023 22 1PX -0.02343 -0.00019 23 1PY -0.00393 0.00016 24 1PZ 0.01042 0.00004 25 7 H 1S 0.02565 -0.00702 26 8 H 1S -0.00025 -0.00034 27 9 H 1S 0.00105 0.00014 28 10 C 1S -0.10065 0.04804 29 1PX 0.01921 -0.02937 30 1PY -0.04891 0.01296 31 1PZ 0.08052 -0.04040 32 11 C 1S 0.09815 0.02960 33 1PX -0.10761 -0.04228 34 1PY 0.03027 0.00570 35 1PZ 0.00922 0.00496 36 12 H 1S 0.00888 0.00063 37 13 H 1S 0.02137 -0.00008 38 14 H 1S -0.05933 -0.01217 39 15 O 1S 0.01905 0.01861 40 1PX -0.10217 -0.03274 41 1PY -0.17706 -0.09677 42 1PZ -0.03743 -0.01416 43 16 S 1S -0.02089 0.06447 44 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0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85288 37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.86073 39 15 O 1S 0.00000 0.00000 0.00000 1.86245 40 1PX 0.00000 0.00000 0.00000 0.00000 1.36490 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.45077 42 1PZ 0.00000 1.90775 43 16 S 1S 0.00000 0.00000 1.83437 44 1PX 0.00000 0.00000 0.00000 1.07171 45 1PY 0.00000 0.00000 0.00000 0.00000 0.72568 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78287 47 1D 0 0.00000 0.08598 48 1D+1 0.00000 0.00000 0.08732 49 1D-1 0.00000 0.00000 0.00000 0.08842 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.07282 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.02808 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77123 54 1PY 0.00000 0.00000 0.00000 1.58543 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.43458 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85356 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.01960 3 1PY 1.01174 4 1PZ 0.97454 5 2 C 1S 1.10822 6 1PX 0.98760 7 1PY 1.05920 8 1PZ 1.03923 9 3 C 1S 1.07874 10 1PX 0.92005 11 1PY 0.95021 12 1PZ 0.95050 13 4 C 1S 1.10108 14 1PX 0.98622 15 1PY 0.99311 16 1PZ 1.03089 17 5 C 1S 1.10515 18 1PX 0.97164 19 1PY 1.04995 20 1PZ 0.99848 21 6 C 1S 1.10479 22 1PX 1.04940 23 1PY 0.98685 24 1PZ 1.02340 25 7 H 1S 0.80711 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11206 30 1PY 1.20081 31 1PZ 1.16305 32 11 C 1S 1.09685 33 1PX 0.79352 34 1PY 0.98820 35 1PZ 1.13240 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.86073 39 15 O 1S 1.86245 40 1PX 1.36490 41 1PY 1.45077 42 1PZ 1.90775 43 16 S 1S 1.83437 44 1PX 1.07171 45 1PY 0.72568 46 1PZ 0.78287 47 1D 0 0.08598 48 1D+1 0.08732 49 1D-1 0.08842 50 1D+2 0.07282 51 1D-2 0.02808 52 17 O 1S 1.88394 53 1PX 1.77123 54 1PY 1.58543 55 1PZ 1.43458 56 18 H 1S 0.85356 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111304 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164434 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860731 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585868 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853558 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111165 2 C -0.194254 3 C 0.100502 4 C -0.111304 5 C -0.125226 6 C -0.164434 7 H 0.192889 8 H 0.145570 9 H 0.153793 10 C -0.609075 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.139269 15 O -0.585868 16 S 1.222757 17 O -0.675167 18 H 0.146442 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034405 2 C -0.040462 3 C 0.100502 4 C -0.111304 5 C 0.021889 6 C -0.014525 10 C -0.226965 11 C 0.274739 15 O -0.585868 16 S 1.222757 17 O -0.675167 APT charges: 1 1 C -0.111165 2 C -0.194254 3 C 0.100502 4 C -0.111304 5 C -0.125226 6 C -0.164434 7 H 0.192889 8 H 0.145570 9 H 0.153793 10 C -0.609075 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.139269 15 O -0.585868 16 S 1.222757 17 O -0.675167 18 H 0.146442 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034405 2 C -0.040462 3 C 0.100502 4 C -0.111304 5 C 0.021889 6 C -0.014525 10 C -0.226965 11 C 0.274739 15 O -0.585868 16 S 1.222757 17 O -0.675167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7462 Y= 0.9009 Z= 3.7635 Tot= 3.9411 N-N= 3.445153378849D+02 E-N=-6.173527039730D+02 KE=-3.445375317491D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160613 -0.946809 2 O -1.103383 -1.079050 3 O -1.066606 -0.930351 4 O -0.999376 -0.990465 5 O -0.981920 -0.939564 6 O -0.920231 -0.884583 7 O -0.864856 -0.843789 8 O -0.808208 -0.729557 9 O -0.784477 -0.773754 10 O -0.704602 -0.677321 11 O -0.649154 -0.585665 12 O -0.614000 -0.546828 13 O -0.605512 -0.563894 14 O -0.579893 -0.574261 15 O -0.567274 -0.527939 16 O -0.547350 -0.484179 17 O -0.528224 -0.507396 18 O -0.526372 -0.456204 19 O -0.514895 -0.487275 20 O -0.490340 -0.426839 21 O -0.477013 -0.449580 22 O -0.468106 -0.387540 23 O -0.447665 -0.433656 24 O -0.439972 -0.360035 25 O -0.406694 -0.299226 26 O -0.398218 -0.294324 27 O -0.359301 -0.384736 28 O -0.351564 -0.381436 29 O -0.323503 -0.280621 30 V 0.000636 -0.244992 31 V 0.004609 -0.274512 32 V 0.011889 -0.160557 33 V 0.030053 -0.154375 34 V 0.053171 -0.121447 35 V 0.090120 -0.236934 36 V 0.115156 -0.137751 37 V 0.123883 -0.211233 38 V 0.138621 -0.195347 39 V 0.160814 -0.229683 40 V 0.169833 -0.217459 41 V 0.174435 -0.173053 42 V 0.178790 -0.214514 43 V 0.181037 -0.221548 44 V 0.188140 -0.220733 45 V 0.193079 -0.243373 46 V 0.200373 -0.248422 47 V 0.202287 -0.261638 48 V 0.209568 -0.247685 49 V 0.211050 -0.232273 50 V 0.216523 -0.130329 51 V 0.220709 -0.229565 52 V 0.222611 -0.147363 53 V 0.223792 -0.208086 54 V 0.227153 -0.189565 55 V 0.237551 -0.121036 56 V 0.241772 -0.103811 57 V 0.274398 -0.031708 Total kinetic energy from orbitals=-3.445375317491D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.017 97.422 -11.223 -8.925 52.367 This type of calculation cannot be archived. MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 4 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 16:16:44 2018.