Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7392. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_d ioxole_TS_freeze_pm6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine ---------------------------------------------------------------------- 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=2,8=2,9=2,10=2,18=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=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09313 -1.35478 0.10195 H -0.93329 -2.42867 0.01008 C -2.02308 -0.7044 -0.70191 H -2.61751 -1.25045 -1.42748 C -2.0239 0.70195 -0.70304 H -2.61889 1.2461 -1.4296 C -1.09504 1.3548 0.09995 H -0.93594 2.42857 0.00593 C -0.70346 0.77181 1.43375 C -0.70287 -0.76917 1.43507 H 0.28788 1.16233 1.73996 H -1.42188 -1.14053 2.19502 H -1.42207 1.14393 2.19368 H 0.28847 -1.15839 1.74282 C 2.36118 0.00069 0.35931 C 0.62829 0.69963 -0.99699 C 0.62831 -0.7012 -0.99562 H 2.21772 0.00152 1.44746 H 0.36767 1.41515 -1.75349 H 0.36881 -1.41787 -1.7515 H 3.40326 0.00069 0.01278 O 1.69709 1.16513 -0.19973 O 1.69766 -1.16492 -0.19783 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 -1.093133 -1.354784 0.101952 2 1 0 -0.933285 -2.428669 0.010084 3 6 0 -2.023084 -0.704404 -0.701911 4 1 0 -2.617507 -1.250451 -1.427480 5 6 0 -2.023895 0.701953 -0.703039 6 1 0 -2.618887 1.246101 -1.429596 7 6 0 -1.095044 1.354799 0.099947 8 1 0 -0.935941 2.428574 0.005929 9 6 0 -0.703455 0.771805 1.433750 10 6 0 -0.702872 -0.769172 1.435072 11 1 0 0.287877 1.162325 1.739961 12 1 0 -1.421877 -1.140528 2.195023 13 1 0 -1.422074 1.143933 2.193678 14 1 0 0.288472 -1.158386 1.742818 15 6 0 2.361182 0.000694 0.359305 16 6 0 0.628287 0.699630 -0.996990 17 6 0 0.628312 -0.701201 -0.995619 18 1 0 2.217716 0.001521 1.447458 19 1 0 0.367669 1.415146 -1.753494 20 1 0 0.368813 -1.417869 -1.751501 21 1 0 3.403259 0.000694 0.012778 22 8 0 1.697087 1.165128 -0.199731 23 8 0 1.697662 -1.164917 -0.197827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089596 0.000000 3 C 1.390683 2.160483 0.000000 4 H 2.161889 2.508265 1.085337 0.000000 5 C 2.396768 3.390983 1.406358 2.165426 0.000000 6 H 3.382036 4.291604 2.165404 2.496553 1.085356 7 C 2.709584 3.787990 2.396779 3.382049 1.390596 8 H 3.787839 4.857246 3.390939 4.291567 2.160440 9 C 2.539275 3.510368 2.912329 3.992462 2.512829 10 C 1.507466 2.199457 2.512738 3.477307 2.912186 11 H 3.305465 4.168807 3.845511 4.929039 3.394773 12 H 2.129536 2.583019 2.990632 3.816300 3.486535 13 H 3.275226 4.215505 3.487406 4.502768 2.991405 14 H 2.154030 2.471574 3.395010 4.301625 3.845792 15 C 3.719656 4.108196 4.565647 5.435560 4.566097 16 C 2.896822 3.638538 3.014656 3.810947 2.668423 17 C 2.143643 2.536566 2.667616 3.320169 3.014738 18 H 3.822522 4.230919 4.806506 5.762993 4.806923 19 H 3.639936 4.424658 3.363632 4.015342 2.707707 20 H 2.361473 2.412542 2.707738 3.008509 3.364219 21 H 4.697107 4.970656 5.518437 6.315800 5.518891 22 O 3.771776 4.458504 4.193687 5.094910 3.783326 23 O 2.813264 2.926120 3.782872 4.487766 4.194095 6 7 8 9 10 6 H 0.000000 7 C 2.161808 0.000000 8 H 2.508243 1.089562 0.000000 9 C 3.477440 1.507400 2.199456 0.000000 10 C 3.992338 2.539215 3.510321 1.540978 0.000000 11 H 4.301440 2.153872 2.471434 1.108607 2.192082 12 H 4.501854 3.274572 4.215063 2.180065 1.110135 13 H 3.817187 2.129583 2.583191 1.110128 2.180070 14 H 4.929351 3.305940 4.169203 2.192049 1.108584 15 C 5.436202 3.721070 4.109805 3.337820 3.337423 16 C 3.321132 2.145317 2.538090 2.772588 3.137561 17 C 3.811118 2.897819 3.639434 3.137704 2.772171 18 H 5.763605 3.823810 4.232510 3.021054 3.020589 19 H 3.008821 2.361867 2.412883 3.423407 4.010518 20 H 4.015808 3.641212 4.425615 4.011266 3.423969 21 H 6.316465 4.698503 4.972253 4.413488 4.413154 22 O 4.488514 2.814565 2.927700 2.930113 3.489112 23 O 5.095376 3.773174 4.459883 3.489742 2.930109 11 12 13 14 15 11 H 0.000000 12 H 2.904044 0.000000 13 H 1.769217 2.284461 0.000000 14 H 2.320713 1.769209 2.903432 0.000000 15 C 2.748489 4.357038 4.357172 2.748400 0.000000 16 C 2.796581 4.216432 3.818605 3.327799 2.308890 17 C 3.327465 3.817916 4.216660 2.797060 2.308964 18 H 2.270970 3.887128 3.887161 2.270375 1.097570 19 H 3.503500 5.032368 4.342454 4.342066 3.230896 20 H 4.342149 4.342642 5.033343 3.504861 3.230690 21 H 3.746752 5.417243 5.417302 3.746786 1.098183 22 O 2.397558 4.558380 3.931669 3.340121 1.452395 23 O 3.340445 3.931647 4.558820 2.398325 1.452344 16 17 18 19 20 16 C 0.000000 17 C 1.400832 0.000000 18 H 2.998161 2.998107 0.000000 19 H 1.073398 2.263014 3.958169 0.000000 20 H 2.262834 1.073457 3.958087 2.833016 0.000000 21 H 3.034570 3.034774 1.861134 3.786185 3.785877 22 O 1.412319 2.293230 2.082851 2.060107 3.293050 23 O 2.293199 1.412450 2.082786 3.293282 2.060031 21 22 23 21 H 0.000000 22 O 2.076557 0.000000 23 O 2.076551 2.330046 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000354 1.0978100 1.0231981 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.065721996820 -2.560170729215 0.192661358700 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 H2 Shell 2 S 6 bf 5 - 5 -1.763653053930 -4.589519277429 0.019055998324 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 C3 Shell 3 SP 6 bf 6 - 9 -3.823074703823 -1.331130646909 -1.326419559660 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 H4 Shell 4 S 6 bf 10 - 10 -4.946371380911 -2.363009932593 -2.697546260172 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 C5 Shell 5 SP 6 bf 11 - 14 -3.824607271717 1.326498928157 -1.328551170738 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 H6 Shell 6 S 6 bf 15 - 15 -4.948979202974 2.354789623915 -2.701544920669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.069333263460 2.560199075107 0.188872457804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.768672166539 4.589339753447 0.011204186242 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 C9 Shell 9 SP 6 bf 21 - 24 -1.329337296809 1.458500077992 2.709394843025 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 C10 Shell 10 SP 6 bf 25 - 28 -1.328235586474 -1.453524429084 2.711893060972 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 H11 Shell 11 S 6 bf 29 - 29 0.544008689957 2.196475927406 3.288049771902 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 H12 Shell 12 S 6 bf 30 - 30 -2.686958124649 -2.155285566888 4.147992325385 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 31 - 31 -2.687330400697 2.161720084370 4.145450643736 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 32 - 32 0.545133077006 -2.189032296169 3.293448719463 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 C15 Shell 15 SP 6 bf 33 - 36 4.461987329899 0.001311469936 0.678988048176 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 C16 Shell 16 SP 6 bf 37 - 40 1.187290362852 1.322109094351 -1.884038057226 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 C17 Shell 17 SP 6 bf 41 - 44 1.187337606006 -1.325077854106 -1.881447242697 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 H18 Shell 18 S 6 bf 45 - 45 4.190875880519 0.002874273448 2.735299208854 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 46 - 46 0.694793717552 2.674238378049 -3.313623435658 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 H20 Shell 20 S 6 bf 47 - 47 0.696955564248 -2.679384102308 -3.309857211475 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 H21 Shell 21 S 6 bf 48 - 48 6.431227469278 0.001311469936 0.024146920526 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 O22 Shell 22 SP 6 bf 49 - 52 3.207029653680 2.201772829757 -0.377436890247 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 O23 Shell 23 SP 6 bf 53 - 56 3.208116246207 -2.201374097543 -0.373838851690 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 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3654823488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543297272259E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48981 -0.47425 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01459 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080626 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870179 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201531 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201195 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857878 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080975 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870170 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258226 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857450 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862200 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.862206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857475 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791322 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993157 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993030 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876221 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823232 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823285 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871835 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425751 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425925 Mulliken charges: 1 1 C -0.080626 2 H 0.129821 3 C -0.201531 4 H 0.142146 5 C -0.201195 6 H 0.142122 7 C -0.080975 8 H 0.129830 9 C -0.258226 10 C -0.258279 11 H 0.142550 12 H 0.137800 13 H 0.137794 14 H 0.142525 15 C 0.208678 16 C 0.006843 17 C 0.006970 18 H 0.123779 19 H 0.176768 20 H 0.176715 21 H 0.128165 22 O -0.425751 23 O -0.425925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049195 3 C -0.059385 5 C -0.059073 7 C 0.048855 9 C 0.022118 10 C 0.022047 15 C 0.460622 16 C 0.183612 17 C 0.183685 22 O -0.425751 23 O -0.425925 APT charges: 1 1 C -0.080626 2 H 0.129821 3 C -0.201531 4 H 0.142146 5 C -0.201195 6 H 0.142122 7 C -0.080975 8 H 0.129830 9 C -0.258226 10 C -0.258279 11 H 0.142550 12 H 0.137800 13 H 0.137794 14 H 0.142525 15 C 0.208678 16 C 0.006843 17 C 0.006970 18 H 0.123779 19 H 0.176768 20 H 0.176715 21 H 0.128165 22 O -0.425751 23 O -0.425925 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049195 3 C -0.059385 5 C -0.059073 7 C 0.048855 9 C 0.022118 10 C 0.022047 15 C 0.460622 16 C 0.183612 17 C 0.183685 22 O -0.425751 23 O -0.425925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0674 Y= 0.0009 Z= 0.2349 Tot= 0.2444 N-N= 3.833654823488D+02 E-N=-6.904647225586D+02 KE=-3.754910517120D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.520 0.028 83.838 10.164 -0.019 46.267 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 0.000016016 -0.000020687 0.000019440 2 1 0.000002319 0.000000088 0.000000479 3 6 -0.000007487 0.000039912 -0.000026691 4 1 -0.000001165 0.000000555 -0.000000123 5 6 -0.000009501 -0.000035635 -0.000023182 6 1 -0.000000928 -0.000001196 -0.000000035 7 6 0.000026690 0.000016284 0.000006946 8 1 -0.000004055 0.000002066 0.000004667 9 6 0.000006645 -0.000004125 0.000001824 10 6 0.000000490 0.000007040 0.000005904 11 1 -0.000004407 -0.000001846 -0.000001853 12 1 0.000003008 -0.000000026 0.000003559 13 1 0.000000623 0.000001587 0.000000591 14 1 -0.000003905 -0.000002713 -0.000010629 15 6 -0.000004677 -0.000003306 0.000005391 16 6 -0.000016531 0.000031393 0.000008213 17 6 0.000010232 -0.000035984 -0.000005579 18 1 0.000009677 0.000005582 0.000004158 19 1 -0.000007292 0.000003439 0.000005782 20 1 -0.000013128 -0.000003180 0.000002388 21 1 -0.000000310 -0.000001147 0.000000350 22 8 -0.000000099 0.000001692 -0.000003493 23 8 -0.000002214 0.000000208 0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039912 RMS 0.000012043 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 0.2578 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 -1.129356 -1.358522 0.127920 2 1 0 -0.953264 -2.429531 0.030791 3 6 0 -2.040497 -0.710079 -0.679791 4 1 0 -2.629200 -1.247776 -1.416331 5 6 0 -2.041315 0.707666 -0.680931 6 1 0 -2.630578 1.243455 -1.418436 7 6 0 -1.131241 1.358559 0.125891 8 1 0 -0.955952 2.429477 0.026653 9 6 0 -0.722547 0.771701 1.452377 10 6 0 -0.721964 -0.769036 1.453702 11 1 0 0.269003 1.162843 1.755687 12 1 0 -1.439215 -1.139690 2.216676 13 1 0 -1.439415 1.143135 2.215318 14 1 0 0.269603 -1.158877 1.758544 15 6 0 2.342624 0.000712 0.379368 16 6 0 0.622397 0.692460 -0.987485 17 6 0 0.622446 -0.694003 -0.986144 18 1 0 2.198481 0.001535 1.467358 19 1 0 0.332129 1.421920 -1.719374 20 1 0 0.333270 -1.424615 -1.717386 21 1 0 3.384664 0.000710 0.032894 22 8 0 1.677730 1.165492 -0.179651 23 8 0 1.678301 -1.165248 -0.177750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089725 0.000000 3 C 1.379512 2.154882 0.000000 4 H 2.155576 2.509874 1.085439 0.000000 5 C 2.398967 3.395939 1.417745 2.170293 0.000000 6 H 3.378634 4.290043 2.170273 2.491232 1.085456 7 C 2.717083 3.793461 2.398986 3.378655 1.379442 8 H 3.793318 4.859011 3.395897 4.290006 2.154837 9 C 2.541167 3.510273 2.911839 3.992881 2.508835 10 C 1.507037 2.198958 2.508745 3.479055 2.911699 11 H 3.310939 4.168255 3.843590 4.926698 3.388490 12 H 2.122923 2.584169 2.989252 3.824459 3.488749 13 H 3.272867 4.215738 3.489608 4.507873 2.990013 14 H 2.157749 2.468824 3.388726 4.300092 3.843873 15 C 3.737030 4.109801 4.564953 5.431601 4.565407 16 C 2.918783 3.642310 3.025359 3.810683 2.681337 17 C 2.179801 2.555206 2.680555 3.326398 3.025467 18 H 3.836450 4.231702 4.804746 5.760464 4.805168 19 H 3.644076 4.421424 3.354923 3.998572 2.687334 20 H 2.355589 2.391892 2.687366 2.982974 3.355520 21 H 4.715180 4.972293 5.517746 6.310747 5.518205 22 O 3.787477 4.459889 4.194416 5.089488 3.780501 23 O 2.830853 2.926950 3.780038 4.482796 4.194823 6 7 8 9 10 6 H 0.000000 7 C 2.155506 0.000000 8 H 2.509841 1.089697 0.000000 9 C 3.479182 1.506984 2.198952 0.000000 10 C 3.992756 2.541112 3.510229 1.540737 0.000000 11 H 4.299898 2.157596 2.468691 1.108224 2.192114 12 H 4.506968 3.272229 4.215293 2.179720 1.110839 13 H 3.825324 2.122990 2.584311 1.110830 2.179724 14 H 4.927012 3.311405 4.168659 2.192083 1.108201 15 C 5.432242 3.738414 4.111437 3.337820 3.337425 16 C 3.327335 2.181407 2.556734 2.787127 3.146851 17 C 3.810877 2.919768 3.643244 3.147011 2.786739 18 H 5.761075 3.837720 4.233319 3.020891 3.020425 19 H 2.983295 2.355943 2.392266 3.405163 3.997475 20 H 3.999046 3.645342 4.422420 3.998243 3.405745 21 H 6.311411 4.716545 4.973922 4.413450 4.413116 22 O 4.483546 2.832128 2.928567 2.929150 3.488377 23 O 5.089950 3.788842 4.461291 3.489005 2.929145 11 12 13 14 15 11 H 0.000000 12 H 2.903821 0.000000 13 H 1.769277 2.282826 0.000000 14 H 2.321722 1.769269 2.903213 0.000000 15 C 2.746763 4.356435 4.356565 2.746669 0.000000 16 C 2.805555 4.227726 3.835638 3.330554 2.303472 17 C 3.330230 3.834988 4.227967 2.806050 2.303533 18 H 2.270387 3.885448 3.885484 2.269783 1.097497 19 H 3.485277 5.019163 4.324106 4.331320 3.235219 20 H 4.331432 4.324318 5.020151 3.486654 3.235033 21 H 3.745119 5.416570 5.416627 3.745146 1.098131 22 O 2.393753 4.557587 3.931027 3.337981 1.453031 23 O 3.338309 3.931010 4.558022 2.394516 1.452986 16 17 18 19 20 16 C 0.000000 17 C 1.386464 0.000000 18 H 2.997945 2.997888 0.000000 19 H 1.073326 2.258105 3.956770 0.000000 20 H 2.257954 1.073374 3.956704 2.846536 0.000000 21 H 3.024866 3.025048 1.861375 3.795820 3.795528 22 O 1.410703 2.285121 2.082935 2.060860 3.298614 23 O 2.285101 1.410817 2.082871 3.298821 2.060790 21 22 23 21 H 0.000000 22 O 2.077382 0.000000 23 O 2.077379 2.330741 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962822 1.0946084 1.0204674 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2027261812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.037079 0.000030 0.036934 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643486894279E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.30D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.72D-08 NDo= 72 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 -0.010238071 -0.003190902 0.005064012 2 1 -0.000147435 -0.000058417 0.000151931 3 6 0.000562664 -0.002756514 0.001037977 4 1 0.000439101 0.000172514 -0.000421134 5 6 0.000556814 0.002762627 0.001035254 6 1 0.000439301 -0.000173186 -0.000420352 7 6 -0.010208563 0.003181406 0.005034145 8 1 -0.000155486 0.000061510 0.000156958 9 6 0.000101798 -0.000045702 -0.000510607 10 6 0.000095740 0.000048792 -0.000504719 11 1 0.000028776 0.000031772 -0.000284183 12 1 0.000175932 0.000070227 0.000187277 13 1 0.000173376 -0.000067954 0.000183530 14 1 0.000029609 -0.000036691 -0.000292950 15 6 0.000784724 -0.000001361 0.000488724 16 6 0.008998974 -0.002838510 -0.007064715 17 6 0.009044714 0.002832014 -0.007097072 18 1 0.000039507 0.000005442 0.000031999 19 1 -0.000753335 0.000114323 0.000972262 20 1 -0.000760221 -0.000114013 0.000969091 21 1 0.000050847 -0.000001155 0.000033766 22 8 0.000373814 0.000290437 0.000623237 23 8 0.000367420 -0.000286657 0.000625568 ------------------------------------------------------------------- Cartesian Forces: Max 0.010238071 RMS 0.002910156 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 = 0.000020103 at pt 18 Maximum DWI gradient std dev = 0.028962305 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # 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 -1.145761 -1.363221 0.135510 2 1 0 -0.956891 -2.431541 0.034038 3 6 0 -2.039351 -0.714677 -0.677891 4 1 0 -2.621759 -1.245197 -1.424543 5 6 0 -2.040177 0.712272 -0.679035 6 1 0 -2.623147 1.240875 -1.426626 7 6 0 -1.147587 1.363243 0.133435 8 1 0 -0.959690 2.431521 0.029965 9 6 0 -0.722486 0.771642 1.451707 10 6 0 -0.721910 -0.768977 1.453038 11 1 0 0.269967 1.163247 1.750423 12 1 0 -1.435678 -1.138424 2.220764 13 1 0 -1.435935 1.141899 2.219330 14 1 0 0.270592 -1.159331 1.753162 15 6 0 2.343873 0.000716 0.380103 16 6 0 0.636577 0.687202 -0.998307 17 6 0 0.636697 -0.688750 -0.997029 18 1 0 2.199227 0.001594 1.467941 19 1 0 0.317769 1.427625 -1.705664 20 1 0 0.318844 -1.430312 -1.703686 21 1 0 3.385817 0.000691 0.033509 22 8 0 1.678314 1.165867 -0.178898 23 8 0 1.678876 -1.165621 -0.176990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089622 0.000000 3 C 1.371398 2.150856 0.000000 4 H 2.150876 2.511306 1.085421 0.000000 5 C 2.402318 3.400815 1.426950 2.173868 0.000000 6 H 3.377018 4.289124 2.173846 2.486073 1.085434 7 C 2.726465 3.800872 2.402341 3.377045 1.371346 8 H 3.800767 4.863065 3.400778 4.289093 2.150803 9 C 2.543457 3.510713 2.911780 3.993456 2.505972 10 C 1.506205 2.198384 2.505884 3.480903 2.911642 11 H 3.315912 4.168172 3.841387 4.923727 3.382663 12 H 2.117279 2.585180 2.991017 3.834899 3.492754 13 H 3.271411 4.215976 3.493547 4.514666 2.991689 14 H 2.159728 2.465891 3.382835 4.297776 3.841632 15 C 3.754689 4.114690 4.565499 5.428309 4.565959 16 C 2.943893 3.651224 3.037848 3.812164 2.695844 17 C 2.216915 2.576808 2.695135 3.333157 3.038032 18 H 3.850589 4.235245 4.804496 5.758720 4.804905 19 H 3.649748 4.420914 3.346907 3.982942 2.669383 20 H 2.352065 2.376898 2.669357 2.959617 3.347470 21 H 4.733482 4.977435 5.518177 6.306276 5.518648 22 O 3.804016 4.464414 4.196006 5.084829 3.779294 23 O 2.848733 2.931613 3.778818 4.478636 4.196414 6 7 8 9 10 6 H 0.000000 7 C 2.150823 0.000000 8 H 2.511251 1.089601 0.000000 9 C 3.481019 1.506169 2.198367 0.000000 10 C 3.993328 2.543406 3.510678 1.540619 0.000000 11 H 4.297647 2.159654 2.465877 1.107948 2.192201 12 H 4.513823 3.270822 4.215528 2.179092 1.111467 13 H 3.835656 2.117332 2.585198 1.111460 2.179101 14 H 4.923999 3.316342 4.168599 2.192198 1.107931 15 C 5.428954 3.756010 4.116423 3.338445 3.338059 16 C 3.334038 2.218358 2.578383 2.802990 3.158328 17 C 3.812425 2.944876 3.652296 3.158549 2.802691 18 H 5.759307 3.851773 4.236871 3.021529 3.021099 19 H 2.960021 2.352381 2.377419 3.388427 3.985397 20 H 3.983379 3.650943 4.421985 3.986160 3.389017 21 H 6.306956 4.734795 4.979195 4.414046 4.413714 22 O 4.479399 2.849951 2.933355 2.928844 3.488253 23 O 5.085294 3.805313 4.465904 3.488865 2.928838 11 12 13 14 15 11 H 0.000000 12 H 2.903125 0.000000 13 H 1.769302 2.280323 0.000000 14 H 2.322580 1.769307 2.902620 0.000000 15 C 2.744147 4.355534 4.355685 2.743992 0.000000 16 C 2.813635 4.241412 3.854249 3.333799 2.299160 17 C 3.333598 3.853717 4.241702 2.814077 2.299197 18 H 2.269643 3.883158 3.883204 2.269081 1.097413 19 H 3.466514 5.007597 4.308444 4.319496 3.239073 20 H 4.319700 4.308695 5.008549 3.467789 3.238945 21 H 3.742707 5.415577 5.415667 3.742657 1.098078 22 O 2.388667 4.556872 3.930727 3.334829 1.453626 23 O 3.335203 3.930702 4.557307 2.389308 1.453587 16 17 18 19 20 16 C 0.000000 17 C 1.375953 0.000000 18 H 2.999052 2.999025 0.000000 19 H 1.072482 2.254534 3.955404 0.000000 20 H 2.254414 1.072525 3.955429 2.857938 0.000000 21 H 3.015670 3.015791 1.861610 3.804443 3.804201 22 O 1.409172 2.279015 2.083017 2.061702 3.303526 23 O 2.279014 1.409257 2.083016 3.303692 2.061686 21 22 23 21 H 0.000000 22 O 2.078057 0.000000 23 O 2.078037 2.331489 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911253 1.0906900 1.0171117 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9624074354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000120 0.000001 0.000185 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887854029452E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.92D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 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 -0.015984885 -0.005027701 0.008044128 2 1 -0.000410087 -0.000189448 0.000338011 3 6 0.000619082 -0.003794741 0.001493391 4 1 0.000636826 0.000238488 -0.000661123 5 6 0.000615325 0.003798654 0.001487265 6 1 0.000636137 -0.000238250 -0.000659443 7 6 -0.015945450 0.005016849 0.008010465 8 1 -0.000412770 0.000191265 0.000339269 9 6 -0.000120119 -0.000017725 -0.000603217 10 6 -0.000121048 0.000016734 -0.000598828 11 1 0.000076484 0.000037648 -0.000501772 12 1 0.000338904 0.000125939 0.000387266 13 1 0.000336973 -0.000124728 0.000384595 14 1 0.000077379 -0.000038224 -0.000503707 15 6 0.001362485 0.000004600 0.000795141 16 6 0.014141559 -0.004026571 -0.011201961 17 6 0.014182096 0.004022723 -0.011242403 18 1 0.000062651 0.000000231 0.000048362 19 1 -0.001040557 0.000271748 0.001238264 20 1 -0.001041726 -0.000271062 0.001239397 21 1 0.000100499 -0.000000149 0.000056308 22 8 0.000949138 0.000490938 0.001055104 23 8 0.000941105 -0.000487216 0.001055489 ------------------------------------------------------------------- Cartesian Forces: Max 0.015984885 RMS 0.004544734 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 = 0.000016855 at pt 45 Maximum DWI gradient std dev = 0.018735345 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51524 # 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 -1.161967 -1.368259 0.143621 2 1 0 -0.963013 -2.434320 0.038711 3 6 0 -2.038779 -0.718417 -0.676382 4 1 0 -2.614568 -1.242650 -1.432605 5 6 0 -2.039609 0.716016 -0.677533 6 1 0 -2.615964 1.238330 -1.434667 7 6 0 -1.163755 1.368270 0.141513 8 1 0 -0.965840 2.434314 0.034649 9 6 0 -0.722748 0.771641 1.451216 10 6 0 -0.722173 -0.768977 1.452552 11 1 0 0.271125 1.163586 1.744077 12 1 0 -1.431259 -1.136891 2.226128 13 1 0 -1.431534 1.140381 2.224663 14 1 0 0.271764 -1.159676 1.746799 15 6 0 2.345305 0.000720 0.380918 16 6 0 0.650943 0.683090 -1.009623 17 6 0 0.651101 -0.684642 -1.008382 18 1 0 2.200061 0.001595 1.468580 19 1 0 0.305554 1.432559 -1.693457 20 1 0 0.306614 -1.435251 -1.691471 21 1 0 3.387169 0.000691 0.034227 22 8 0 1.679185 1.166250 -0.178072 23 8 0 1.679742 -1.166000 -0.176164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089529 0.000000 3 C 1.365101 2.147779 0.000000 4 H 2.147165 2.512465 1.085461 0.000000 5 C 2.405982 3.405389 1.434434 2.176485 0.000000 6 H 3.376301 4.288525 2.176464 2.480981 1.085472 7 C 2.736531 3.809273 2.406010 3.376332 1.365061 8 H 3.809186 4.868636 3.405360 4.288497 2.147727 9 C 2.545955 3.511564 2.911853 3.994093 2.503755 10 C 1.505276 2.197798 2.503671 3.482765 2.911718 11 H 3.320459 4.168488 3.838778 4.920214 3.376982 12 H 2.112554 2.585995 2.994790 3.846782 3.497799 13 H 3.270577 4.216205 3.498563 4.522612 2.995427 14 H 2.160849 2.463119 3.377148 4.294928 3.839017 15 C 3.772449 4.122074 4.566753 5.425419 4.567213 16 C 2.970631 3.663619 3.051209 3.814572 2.711169 17 C 2.254254 2.600604 2.710502 3.340050 3.051430 18 H 3.864614 4.240665 4.804898 5.757228 4.805309 19 H 3.656919 4.422942 3.340215 3.968867 2.654303 20 H 2.351336 2.367197 2.654265 2.938947 3.340775 21 H 4.751908 4.985317 5.519329 6.302250 5.519802 22 O 3.820911 4.471276 4.198040 5.080647 3.779100 23 O 2.866789 2.939210 3.778617 4.474999 4.198443 6 7 8 9 10 6 H 0.000000 7 C 2.147123 0.000000 8 H 2.512404 1.089513 0.000000 9 C 3.482870 1.505250 2.197780 0.000000 10 C 3.993965 2.545907 3.511537 1.540618 0.000000 11 H 4.294797 2.160784 2.463123 1.107778 2.192356 12 H 4.521794 3.270017 4.215768 2.178295 1.112018 13 H 3.847488 2.112618 2.585981 1.112010 2.178301 14 H 4.920481 3.320869 4.168919 2.192352 1.107763 15 C 5.426068 3.773726 4.123828 3.339582 3.339199 16 C 3.340903 2.255596 2.602167 2.819680 3.171159 17 C 3.814872 2.971601 3.664737 3.171411 2.819431 18 H 5.757816 3.865769 4.242312 3.022596 3.022166 19 H 2.939381 2.351620 2.367764 3.373898 3.974966 20 H 3.969312 3.658079 4.424043 3.975731 3.374493 21 H 6.302936 4.753178 4.987105 4.415161 4.414831 22 O 4.475771 2.867970 2.940985 2.929091 3.488632 23 O 5.081114 3.822162 4.472785 3.489238 2.929085 11 12 13 14 15 11 H 0.000000 12 H 2.902185 0.000000 13 H 1.769336 2.277272 0.000000 14 H 2.323264 1.769340 2.901696 0.000000 15 C 2.740927 4.354469 4.354622 2.740752 0.000000 16 C 2.820992 4.256522 3.873813 3.337278 2.295668 17 C 3.337118 3.873346 4.256837 2.821450 2.295692 18 H 2.268681 3.880272 3.880332 2.268102 1.097318 19 H 3.448212 4.998174 4.295871 4.307689 3.242495 20 H 4.307923 4.296138 4.999114 3.449472 3.242386 21 H 3.739738 5.414405 5.414500 3.739667 1.098033 22 O 2.382707 4.556259 3.930696 3.331050 1.454182 23 O 3.331441 3.930672 4.556688 2.383323 1.454150 16 17 18 19 20 16 C 0.000000 17 C 1.367733 0.000000 18 H 3.000948 3.000923 0.000000 19 H 1.071740 2.251948 3.954149 0.000000 20 H 2.251854 1.071772 3.954186 2.867811 0.000000 21 H 3.007029 3.007122 1.861880 3.812019 3.811795 22 O 1.407907 2.274241 2.083074 2.062565 3.307890 23 O 2.274251 1.407975 2.083073 3.308032 2.062554 21 22 23 21 H 0.000000 22 O 2.078656 0.000000 23 O 2.078639 2.332251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852337 1.0862980 1.0134067 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6730416094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120571311284E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.66D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-08 NDo= 72 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 -0.018452716 -0.006102926 0.009799703 2 1 -0.000744024 -0.000311571 0.000542647 3 6 0.000183374 -0.003600264 0.001361000 4 1 0.000697029 0.000259758 -0.000749393 5 6 0.000181025 0.003604211 0.001355202 6 1 0.000696264 -0.000259487 -0.000747503 7 6 -0.018410268 0.006091121 0.009761097 8 1 -0.000746321 0.000312821 0.000543436 9 6 -0.000538304 0.000042981 -0.000438693 10 6 -0.000539183 -0.000043762 -0.000432599 11 1 0.000110721 0.000028477 -0.000687175 12 1 0.000491939 0.000168439 0.000585334 13 1 0.000490219 -0.000166489 0.000582325 14 1 0.000111926 -0.000029356 -0.000688839 15 6 0.001788920 0.000004953 0.001007888 16 6 0.016608293 -0.003583951 -0.013465750 17 6 0.016651766 0.003578924 -0.013507838 18 1 0.000092872 0.000000033 0.000064376 19 1 -0.000994196 0.000300440 0.001203091 20 1 -0.000995873 -0.000300334 0.001204051 21 1 0.000139893 0.000000044 0.000075211 22 8 0.001592467 0.000578863 0.001317165 23 8 0.001584174 -0.000572928 0.001315264 ------------------------------------------------------------------- Cartesian Forces: Max 0.018452716 RMS 0.005306724 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 = 0.000011149 at pt 45 Maximum DWI gradient std dev = 0.010337914 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77286 # 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 -1.177966 -1.373506 0.152128 2 1 0 -0.972028 -2.437915 0.044998 3 6 0 -2.038710 -0.721368 -0.675246 4 1 0 -2.607795 -1.240217 -1.440328 5 6 0 -2.039541 0.718970 -0.676401 6 1 0 -2.609198 1.235899 -1.442370 7 6 0 -1.179718 1.373507 0.149987 8 1 0 -0.974875 2.437920 0.040941 9 6 0 -0.723374 0.771694 1.450963 10 6 0 -0.722800 -0.769030 1.452304 11 1 0 0.272477 1.163774 1.736595 12 1 0 -1.425816 -1.135174 2.232881 13 1 0 -1.426106 1.138686 2.231384 14 1 0 0.273129 -1.159874 1.739302 15 6 0 2.346925 0.000724 0.381808 16 6 0 0.665383 0.680055 -1.021319 17 6 0 0.665577 -0.681611 -1.020114 18 1 0 2.201104 0.001594 1.469294 19 1 0 0.295950 1.436701 -1.683280 20 1 0 0.296992 -1.439397 -1.681285 21 1 0 3.388747 0.000692 0.035064 22 8 0 1.680377 1.166624 -0.177203 23 8 0 1.680929 -1.166371 -0.175297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089428 0.000000 3 C 1.360409 2.145482 0.000000 4 H 2.144317 2.513247 1.085547 0.000000 5 C 2.409820 3.409682 1.440340 2.178282 0.000000 6 H 3.376365 4.288297 2.178263 2.476117 1.085556 7 C 2.747014 3.818520 2.409851 3.376397 1.360380 8 H 3.818452 4.875838 3.409659 4.288272 2.145433 9 C 2.548628 3.512856 2.912063 3.994795 2.502150 10 C 1.504335 2.197226 2.502071 3.484615 2.911931 11 H 3.324471 4.169228 3.835665 4.916094 3.371325 12 H 2.108972 2.586482 3.000680 3.860126 3.504060 13 H 3.270472 4.216462 3.504795 4.531781 3.001280 14 H 2.161119 2.460583 3.371487 4.291413 3.835899 15 C 3.790266 4.132294 4.568651 5.423040 4.569111 16 C 2.998670 3.679658 3.065268 3.817945 2.727104 17 C 2.291620 2.626941 2.726478 3.347176 3.065523 18 H 3.878651 4.248363 4.806011 5.756171 4.806423 19 H 3.665844 4.428020 3.335271 3.956849 2.642624 20 H 2.353985 2.363789 2.642571 2.921561 3.335825 21 H 4.770429 4.996325 5.521159 6.298822 5.521633 22 O 3.838078 4.480774 4.200497 5.077085 3.779866 23 O 2.885029 2.950176 3.779377 4.472015 4.200895 6 7 8 9 10 6 H 0.000000 7 C 2.144283 0.000000 8 H 2.513181 1.089416 0.000000 9 C 3.484709 1.504316 2.197209 0.000000 10 C 3.994668 2.548582 3.512836 1.540724 0.000000 11 H 4.291279 2.161061 2.460605 1.107715 2.192517 12 H 4.530988 3.269938 4.216035 2.177376 1.112472 13 H 3.860781 2.109043 2.586437 1.112463 2.177381 14 H 4.916357 3.324862 4.169660 2.192513 1.107701 15 C 5.423692 3.791502 4.134062 3.341291 3.340912 16 C 3.348003 2.292865 2.628485 2.837115 3.185233 17 C 3.818284 2.999627 3.680814 3.185514 2.836914 18 H 5.756761 3.879777 4.250025 3.024229 3.023799 19 H 2.922027 2.354242 2.364397 3.362252 3.966735 20 H 3.957300 3.666968 4.429141 3.967499 3.362848 21 H 6.299515 4.771656 4.998131 4.416872 4.416544 22 O 4.472796 2.886174 2.951973 2.930003 3.489600 23 O 5.077555 3.839283 4.482295 3.490199 2.929997 11 12 13 14 15 11 H 0.000000 12 H 2.900976 0.000000 13 H 1.769359 2.273861 0.000000 14 H 2.323650 1.769362 2.900504 0.000000 15 C 2.737055 4.353196 4.353350 2.736862 0.000000 16 C 2.827446 4.272936 3.894194 3.340693 2.292998 17 C 3.340571 3.893792 4.273273 2.827919 2.293010 18 H 2.267534 3.876835 3.876907 2.266937 1.097220 19 H 3.430829 4.991526 4.287060 4.296137 3.245476 20 H 4.296394 4.287343 4.992450 3.432072 3.245385 21 H 3.736189 5.413004 5.413101 3.736097 1.098009 22 O 2.375881 4.555789 3.930943 3.326550 1.454682 23 O 3.326957 3.930924 4.556213 2.376476 1.454657 16 17 18 19 20 16 C 0.000000 17 C 1.361666 0.000000 18 H 3.003648 3.003625 0.000000 19 H 1.071068 2.250258 3.953209 0.000000 20 H 2.250187 1.071094 3.953257 2.876099 0.000000 21 H 2.999032 2.999099 1.862126 3.818406 3.818201 22 O 1.406946 2.270747 2.083123 2.063456 3.311701 23 O 2.270765 1.407000 2.083123 3.311822 2.063450 21 22 23 21 H 0.000000 22 O 2.079179 0.000000 23 O 2.079165 2.332996 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786813 1.0814440 1.0093826 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3355068219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155373961528E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.019109145 -0.006449765 0.010542730 2 1 -0.001074085 -0.000409832 0.000728461 3 6 -0.000271857 -0.002985236 0.001087604 4 1 0.000677357 0.000252911 -0.000742440 5 6 -0.000272527 0.002988862 0.001082747 6 1 0.000676535 -0.000252575 -0.000740536 7 6 -0.019067635 0.006438038 0.010503295 8 1 -0.001075696 0.000410797 0.000728650 9 6 -0.001002292 0.000105635 -0.000144295 10 6 -0.001003516 -0.000106344 -0.000136622 11 1 0.000131609 0.000009735 -0.000827259 12 1 0.000618466 0.000187097 0.000741852 13 1 0.000616836 -0.000184631 0.000738660 14 1 0.000132831 -0.000010785 -0.000828749 15 6 0.002084500 0.000004983 0.001129042 16 6 0.017403962 -0.002744147 -0.014398899 17 6 0.017445628 0.002737581 -0.014439524 18 1 0.000116723 -0.000000121 0.000074674 19 1 -0.000772634 0.000268938 0.001000710 20 1 -0.000774299 -0.000268813 0.001001848 21 1 0.000170716 0.000000188 0.000092801 22 8 0.002177967 0.000572056 0.001404431 23 8 0.002170558 -0.000564570 0.001400818 ------------------------------------------------------------------- Cartesian Forces: Max 0.019109145 RMS 0.005550844 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 = 0.000006722 at pt 34 Maximum DWI gradient std dev = 0.007210178 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03049 # 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 -1.193780 -1.378764 0.160856 2 1 0 -0.983982 -2.442233 0.052877 3 6 0 -2.039014 -0.723674 -0.674391 4 1 0 -2.601531 -1.237941 -1.447553 5 6 0 -2.039845 0.721279 -0.675550 6 1 0 -2.602942 1.233625 -1.449576 7 6 0 -1.195499 1.378756 0.158683 8 1 0 -0.986842 2.442246 0.048820 9 6 0 -0.724368 0.771790 1.450973 10 6 0 -0.723795 -0.769127 1.452321 11 1 0 0.273970 1.163771 1.728048 12 1 0 -1.419391 -1.133424 2.240858 13 1 0 -1.419697 1.136962 2.239328 14 1 0 0.274634 -1.159883 1.730742 15 6 0 2.348726 0.000728 0.382758 16 6 0 0.679814 0.677852 -1.033248 17 6 0 0.680041 -0.679413 -1.032075 18 1 0 2.202327 0.001593 1.470069 19 1 0 0.289160 1.440060 -1.675394 20 1 0 0.290185 -1.442759 -1.673389 21 1 0 3.390562 0.000694 0.036061 22 8 0 1.681885 1.166965 -0.176340 23 8 0 1.682432 -1.166706 -0.174437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089331 0.000000 3 C 1.356908 2.143702 0.000000 4 H 2.142096 2.513578 1.085668 0.000000 5 C 2.413625 3.413688 1.444954 2.179454 0.000000 6 H 3.376952 4.288395 2.179437 2.471567 1.085676 7 C 2.757522 3.828302 2.413657 3.376984 1.356887 8 H 3.828250 4.884482 3.413671 4.288371 2.143655 9 C 2.551398 3.514544 2.912366 3.995524 2.501026 10 C 1.503471 2.196685 2.500953 3.486394 2.912238 11 H 3.327893 4.170361 3.831978 4.911331 3.365535 12 H 2.106538 2.586469 3.008405 3.874629 3.511456 13 H 3.271080 4.216759 3.512162 4.542025 3.008969 14 H 2.160715 2.458408 3.365696 4.287188 3.832209 15 C 3.808095 4.145338 4.571059 5.421198 4.571517 16 C 3.027525 3.699029 3.079785 3.822190 2.743425 17 C 2.328816 2.655867 2.742837 3.354593 3.080070 18 H 3.892681 4.258319 4.807669 5.755520 4.808082 19 H 3.676506 4.436216 3.332288 3.947112 2.634502 20 H 2.360233 2.366948 2.634435 2.907744 3.332834 21 H 4.789015 5.010470 5.523562 6.296071 5.524034 22 O 3.855371 4.492850 4.203291 5.074171 3.781418 23 O 2.903444 2.964525 3.780925 4.469703 4.203684 6 7 8 9 10 6 H 0.000000 7 C 2.142068 0.000000 8 H 2.513510 1.089321 0.000000 9 C 3.486476 1.503458 2.196668 0.000000 10 C 3.995399 2.551353 3.514531 1.540918 0.000000 11 H 4.287050 2.160663 2.458446 1.107746 2.192637 12 H 4.541257 3.270570 4.216343 2.176423 1.112815 13 H 3.875233 2.106612 2.586399 1.112805 2.176427 14 H 4.911593 3.328265 4.170793 2.192632 1.107732 15 C 5.421853 3.809291 4.147112 3.343580 3.343206 16 C 3.355398 2.329971 2.657386 2.855154 3.200300 17 C 3.822565 3.028468 3.700215 3.200607 2.855000 18 H 5.756113 3.893781 4.259992 3.026403 3.025973 19 H 2.908240 2.360468 2.367587 3.353803 3.960958 20 H 3.947570 3.677593 4.437349 3.961715 3.354399 21 H 6.296771 4.790203 5.012285 4.419187 4.418863 22 O 4.470493 2.904554 2.966334 2.931614 3.491172 23 O 5.074643 3.856532 4.494375 3.491764 2.931611 11 12 13 14 15 11 H 0.000000 12 H 2.899579 0.000000 13 H 1.769360 2.270387 0.000000 14 H 2.323656 1.769362 2.899123 0.000000 15 C 2.732597 4.351729 4.351883 2.732386 0.000000 16 C 2.832946 4.290356 3.915160 3.343812 2.291034 17 C 3.343726 3.914822 4.290711 2.833437 2.291038 18 H 2.266224 3.872883 3.872967 2.265607 1.097123 19 H 3.414672 4.987885 4.282185 4.285053 3.247996 20 H 4.285328 4.282484 4.988789 3.415899 3.247920 21 H 3.732119 5.411377 5.411476 3.732008 1.098007 22 O 2.368317 4.555496 3.931432 3.321375 1.455120 23 O 3.321798 3.931420 4.555914 2.368892 1.455100 16 17 18 19 20 16 C 0.000000 17 C 1.357266 0.000000 18 H 3.006986 3.006966 0.000000 19 H 1.070478 2.249181 3.952636 0.000000 20 H 2.249129 1.070499 3.952691 2.882820 0.000000 21 H 2.991675 2.991719 1.862332 3.823552 3.823364 22 O 1.406296 2.268278 2.083174 2.064323 3.314912 23 O 2.268302 1.406338 2.083173 3.315013 2.064319 21 22 23 21 H 0.000000 22 O 2.079635 0.000000 23 O 2.079625 2.333672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716791 1.0761919 1.0051114 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9586936340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000072 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190731888934E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.018795196 -0.006280586 0.010607782 2 1 -0.001357912 -0.000474983 0.000878762 3 6 -0.000613164 -0.002322216 0.000821905 4 1 0.000614448 0.000230678 -0.000681872 5 6 -0.000612495 0.002325507 0.000817911 6 1 0.000613626 -0.000230290 -0.000680112 7 6 -0.018756654 0.006269740 0.010570104 8 1 -0.001358847 0.000475606 0.000878438 9 6 -0.001431032 0.000151639 0.000185483 10 6 -0.001432719 -0.000152305 0.000194291 11 1 0.000138478 -0.000013110 -0.000922209 12 1 0.000710946 0.000181973 0.000844135 13 1 0.000709402 -0.000179154 0.000840863 14 1 0.000139660 0.000011884 -0.000923588 15 6 0.002275413 0.000004699 0.001179587 16 6 0.017238842 -0.001955235 -0.014452688 17 6 0.017276217 0.001947534 -0.014489816 18 1 0.000131908 -0.000000183 0.000079777 19 1 -0.000489868 0.000215134 0.000732674 20 1 -0.000491407 -0.000215000 0.000733798 21 1 0.000194153 0.000000291 0.000109974 22 8 0.002651033 0.000492565 0.001339858 23 8 0.002645167 -0.000484188 0.001334942 ------------------------------------------------------------------- Cartesian Forces: Max 0.018795196 RMS 0.005497524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004031 at pt 34 Maximum DWI gradient std dev = 0.005234110 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28814 # 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 -1.209438 -1.383876 0.169678 2 1 0 -0.998774 -2.447141 0.062268 3 6 0 -2.039585 -0.725469 -0.673746 4 1 0 -2.595852 -1.235854 -1.454171 5 6 0 -2.040416 0.723077 -0.674908 6 1 0 -2.597270 1.231542 -1.456178 7 6 0 -1.211125 1.383859 0.167475 8 1 0 -1.001640 2.447159 0.058206 9 6 0 -0.725724 0.771917 1.451253 10 6 0 -0.725153 -0.769254 1.452608 11 1 0 0.275534 1.163555 1.718543 12 1 0 -1.412086 -1.131789 2.249831 13 1 0 -1.412405 1.135356 2.248267 14 1 0 0.276211 -1.159679 1.721223 15 6 0 2.350699 0.000732 0.383754 16 6 0 0.694189 0.676262 -1.045270 17 6 0 0.694446 -0.677830 -1.044127 18 1 0 2.203686 0.001591 1.470887 19 1 0 0.285183 1.442694 -1.669879 20 1 0 0.286193 -1.445395 -1.667864 21 1 0 3.392619 0.000697 0.037254 22 8 0 1.683691 1.167247 -0.175535 23 8 0 1.684236 -1.166983 -0.173636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089242 0.000000 3 C 1.354256 2.142232 0.000000 4 H 2.140314 2.513456 1.085813 0.000000 5 C 2.417251 3.417415 1.448546 2.180176 0.000000 6 H 3.377854 4.288773 2.180161 2.467397 1.085820 7 C 2.767736 3.838322 2.417284 3.377884 1.354240 8 H 3.838286 4.894302 3.417404 4.288751 2.142189 9 C 2.554184 3.516556 2.912733 3.996250 2.500272 10 C 1.502731 2.196182 2.500206 3.488065 2.912610 11 H 3.330694 4.171838 3.827693 4.905929 3.359502 12 H 2.105148 2.585809 3.017640 3.889957 3.519861 13 H 3.272347 4.217104 3.520537 4.553157 3.018166 14 H 2.159793 2.456680 3.359661 4.282252 3.827920 15 C 3.825904 4.161058 4.573868 5.419916 4.574324 16 C 3.056806 3.721345 3.094576 3.827239 2.759969 17 C 2.365713 2.687297 2.759416 3.362378 3.094888 18 H 3.906671 4.270392 4.809721 5.755242 4.810134 19 H 3.688816 4.447437 3.331330 3.939735 2.629872 20 H 2.370075 2.376550 2.629793 2.897543 3.331868 21 H 4.807651 5.027611 5.526453 6.294060 5.526923 22 O 3.872673 4.507324 4.206349 5.071913 3.783601 23 O 2.922029 2.982113 3.783106 4.468072 4.206737 6 7 8 9 10 6 H 0.000000 7 C 2.140291 0.000000 8 H 2.513388 1.089234 0.000000 9 C 3.488135 1.502722 2.196166 0.000000 10 C 3.996128 2.554140 3.516549 1.541172 0.000000 11 H 4.282111 2.159746 2.456732 1.107855 2.192680 12 H 4.552416 3.271861 4.216699 2.175526 1.113046 13 H 3.890510 2.105223 2.585715 1.113037 2.175530 14 H 4.906190 3.331049 4.172267 2.192674 1.107842 15 C 5.420576 3.827063 4.162832 3.346440 3.346071 16 C 3.363166 2.366784 2.688786 2.873661 3.216122 17 C 3.827647 3.057735 3.722553 3.216453 2.873552 18 H 5.755838 3.907747 4.272071 3.029065 3.028636 19 H 2.898066 2.370289 2.377213 3.348632 3.957704 20 H 3.940198 3.689866 4.448574 3.958452 3.349228 21 H 6.294767 4.808800 5.029427 4.422095 4.421776 22 O 4.468871 2.923105 2.983926 2.933941 3.493339 23 O 5.072389 3.873792 4.508847 3.493924 2.933941 11 12 13 14 15 11 H 0.000000 12 H 2.898091 0.000000 13 H 1.769334 2.267146 0.000000 14 H 2.323235 1.769336 2.897651 0.000000 15 C 2.727659 4.350103 4.350257 2.727431 0.000000 16 C 2.837496 4.308495 3.936482 3.346471 2.289645 17 C 3.346420 3.936205 4.308865 2.838003 2.289643 18 H 2.264788 3.868477 3.868574 2.264150 1.097029 19 H 3.399913 4.987265 4.281137 4.274576 3.250080 20 H 4.274866 4.281452 4.988146 3.401124 3.250017 21 H 3.727625 5.409548 5.409648 3.727496 1.098025 22 O 2.360180 4.555415 3.932130 3.315611 1.455493 23 O 3.316050 3.932129 4.555828 2.360737 1.455478 16 17 18 19 20 16 C 0.000000 17 C 1.354093 0.000000 18 H 3.010782 3.010767 0.000000 19 H 1.069973 2.248485 3.952448 0.000000 20 H 2.248447 1.069988 3.952507 2.888091 0.000000 21 H 2.984923 2.984949 1.862490 3.827508 3.827335 22 O 1.405923 2.266576 2.083232 2.065129 3.317521 23 O 2.266603 1.405955 2.083231 3.317606 2.065128 21 22 23 21 H 0.000000 22 O 2.080037 0.000000 23 O 2.080030 2.334231 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644222 1.0706038 1.0006537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5514742777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000060 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225280575772E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.017974319 -0.005791592 0.010261555 2 1 -0.001575376 -0.000506509 0.000988021 3 6 -0.000828262 -0.001750373 0.000603468 4 1 0.000531147 0.000200978 -0.000596175 5 6 -0.000826726 0.001753389 0.000599983 6 1 0.000530379 -0.000200574 -0.000594643 7 6 -0.017939713 0.005782048 0.010227131 8 1 -0.001575686 0.000506824 0.000987285 9 6 -0.001787430 0.000175337 0.000494086 10 6 -0.001789527 -0.000176014 0.000503504 11 1 0.000132412 -0.000035691 -0.000975660 12 1 0.000767681 0.000158984 0.000893454 13 1 0.000766238 -0.000155983 0.000890227 14 1 0.000133493 0.000034313 -0.000976935 15 6 0.002385226 0.000004279 0.001178040 16 6 0.016546711 -0.001347925 -0.013945774 17 6 0.016578585 0.001339564 -0.013978245 18 1 0.000137632 -0.000000210 0.000080379 19 1 -0.000212751 0.000159649 0.000461152 20 1 -0.000214086 -0.000159547 0.000462142 21 1 0.000211203 0.000000367 0.000126531 22 8 0.003003649 0.000367877 0.001158235 23 8 0.002999517 -0.000359191 0.001152238 ------------------------------------------------------------------- Cartesian Forces: Max 0.017974319 RMS 0.005276862 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 = 0.000002427 at pt 34 Maximum DWI gradient std dev = 0.003939823 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54580 # 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 -1.224963 -1.388724 0.178517 2 1 0 -1.016193 -2.452480 0.073053 3 6 0 -2.040348 -0.726867 -0.673261 4 1 0 -2.590808 -1.233979 -1.460128 5 6 0 -2.041178 0.724478 -0.674427 6 1 0 -2.592233 1.229671 -1.462119 7 6 0 -1.226622 1.388699 0.176285 8 1 0 -1.019060 2.452501 0.068981 9 6 0 -0.727427 0.772060 1.451796 10 6 0 -0.726858 -0.769398 1.453159 11 1 0 0.277088 1.163122 1.708212 12 1 0 -1.404038 -1.130386 2.259551 13 1 0 -1.404371 1.133985 2.257953 14 1 0 0.277776 -1.159261 1.710881 15 6 0 2.352837 0.000736 0.384781 16 6 0 0.708484 0.675109 -1.057264 17 6 0 0.708766 -0.676684 -1.056148 18 1 0 2.205124 0.001588 1.471729 19 1 0 0.283863 1.444694 -1.666664 20 1 0 0.284859 -1.447397 -1.664640 21 1 0 3.394923 0.000702 0.038673 22 8 0 1.685784 1.167452 -0.174841 23 8 0 1.686326 -1.167182 -0.172946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089167 0.000000 3 C 1.352196 2.140938 0.000000 4 H 2.138840 2.512927 1.085969 0.000000 5 C 2.420608 3.420874 1.451346 2.180591 0.000000 6 H 3.378921 4.289392 2.180577 2.463651 1.085974 7 C 2.777425 3.848324 2.420640 3.378949 1.352184 8 H 3.848299 4.904984 3.420868 4.289372 2.140898 9 C 2.556906 3.518803 2.913144 3.996959 2.499805 10 C 1.502128 2.195718 2.499746 3.489612 2.913027 11 H 3.332873 4.173595 3.822824 4.899929 3.353167 12 H 2.104640 2.584402 3.028053 3.905786 3.529121 13 H 3.274188 4.217488 3.529767 4.564977 3.028543 14 H 2.158475 2.455453 3.353326 4.276640 3.823050 15 C 3.843670 4.179211 4.577001 5.419210 4.577455 16 C 3.086224 3.746190 3.109513 3.833047 2.776624 17 C 2.402229 2.721034 2.776103 3.370604 3.109849 18 H 3.920569 4.284347 4.812033 5.755292 4.812446 19 H 3.702635 4.461471 3.332339 3.934677 2.628509 20 H 2.383324 2.392176 2.628418 2.890819 3.332868 21 H 4.826324 5.047497 5.529772 6.292838 5.530240 22 O 3.889903 4.523941 4.209623 5.070313 3.786298 23 O 2.940784 3.002684 3.785801 4.467121 4.210005 6 7 8 9 10 6 H 0.000000 7 C 2.138820 0.000000 8 H 2.512858 1.089161 0.000000 9 C 3.489671 1.502121 2.195702 0.000000 10 C 3.996842 2.556864 3.518801 1.541458 0.000000 11 H 4.276498 2.158432 2.455520 1.108030 2.192622 12 H 4.564264 3.273724 4.217095 2.174758 1.113173 13 H 3.906291 2.104713 2.584289 1.113163 2.174760 14 H 4.900191 3.333211 4.174020 2.192614 1.108017 15 C 5.419874 3.844794 4.180978 3.349850 3.349487 16 C 3.371376 2.403224 2.722491 2.892511 3.232496 17 C 3.833484 3.087139 3.747413 3.232846 2.892444 18 H 5.755892 3.921624 4.286028 3.032142 3.031713 19 H 2.891367 2.383518 2.392854 3.346630 3.956899 20 H 3.935145 3.703649 4.462606 3.957636 3.347227 21 H 6.293550 4.827437 5.049305 4.425571 4.425257 22 O 4.467928 2.941827 3.004493 2.936983 3.496085 23 O 5.070792 3.890984 4.525456 3.496663 2.936990 11 12 13 14 15 11 H 0.000000 12 H 2.896608 0.000000 13 H 1.769285 2.264372 0.000000 14 H 2.322384 1.769286 2.896184 0.000000 15 C 2.722379 4.348369 4.348522 2.722134 0.000000 16 C 2.841147 4.327104 3.957953 3.348589 2.288705 17 C 3.348569 3.957733 4.327486 2.841668 2.288699 18 H 2.263274 3.863688 3.863797 2.262617 1.096939 19 H 3.386608 4.989510 4.283607 4.264789 3.251783 20 H 4.265091 4.283940 4.990368 3.387803 3.251730 21 H 3.722832 5.407559 5.407658 3.722687 1.098059 22 O 2.351666 4.555582 3.933022 3.309385 1.455804 23 O 3.309838 3.933033 4.555991 2.352208 1.455792 16 17 18 19 20 16 C 0.000000 17 C 1.351794 0.000000 18 H 3.014858 3.014847 0.000000 19 H 1.069547 2.248003 3.952633 0.000000 20 H 2.247976 1.069560 3.952694 2.892092 0.000000 21 H 2.978734 2.978745 1.862598 3.830402 3.830243 22 O 1.405768 2.265415 2.083302 2.065860 3.319567 23 O 2.265443 1.405793 2.083299 3.319637 2.065860 21 22 23 21 H 0.000000 22 O 2.080397 0.000000 23 O 2.080394 2.334636 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570743 1.0647343 0.9960554 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1216993590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258274196386E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.016900491 -0.005136903 0.009692171 2 1 -0.001721227 -0.000507964 0.001057080 3 6 -0.000946551 -0.001298611 0.000430542 4 1 0.000442017 0.000168800 -0.000503737 5 6 -0.000944512 0.001301391 0.000427283 6 1 0.000441336 -0.000168412 -0.000502487 7 6 -0.016870116 0.005128867 0.009661649 8 1 -0.001721013 0.000508017 0.001056055 9 6 -0.002060764 0.000178416 0.000753746 10 6 -0.002063138 -0.000179127 0.000763276 11 1 0.000115583 -0.000055033 -0.000993002 12 1 0.000791019 0.000126336 0.000898409 13 1 0.000789699 -0.000123307 0.000895336 14 1 0.000116528 0.000053534 -0.000994156 15 6 0.002433025 0.000003796 0.001139247 16 6 0.015581108 -0.000917665 -0.013101608 17 6 0.015607173 0.000909118 -0.013128938 18 1 0.000134441 -0.000000218 0.000077426 19 1 0.000025785 0.000111941 0.000220141 20 1 0.000024676 -0.000111894 0.000220957 21 1 0.000222891 0.000000420 0.000142051 22 8 0.003252461 0.000226099 0.000897707 23 8 0.003250069 -0.000217602 0.000890852 ------------------------------------------------------------------- Cartesian Forces: Max 0.016900491 RMS 0.004966995 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090580 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80347 # 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 -1.240377 -1.393232 0.187329 2 1 0 -1.035957 -2.458085 0.085087 3 6 0 -2.041252 -0.727961 -0.672905 4 1 0 -2.586418 -1.232330 -1.465415 5 6 0 -2.042079 0.725574 -0.674074 6 1 0 -2.587850 1.228025 -1.467393 7 6 0 -1.242009 1.393199 0.185069 8 1 0 -1.038819 2.458107 0.081004 9 6 0 -0.729460 0.772205 1.452588 10 6 0 -0.728893 -0.769543 1.453961 11 1 0 0.278543 1.162487 1.697210 12 1 0 -1.395411 -1.129289 2.269784 13 1 0 -1.395757 1.132921 2.268151 14 1 0 0.279242 -1.158644 1.699867 15 6 0 2.355134 0.000739 0.385825 16 6 0 0.722688 0.674265 -1.069132 17 6 0 0.722992 -0.675848 -1.068039 18 1 0 2.206574 0.001586 1.472573 19 1 0 0.284952 1.446165 -1.665570 20 1 0 0.285936 -1.448870 -1.663538 21 1 0 3.397476 0.000706 0.040348 22 8 0 1.688155 1.167571 -0.174306 23 8 0 1.688696 -1.167295 -0.172416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089107 0.000000 3 C 1.350551 2.139743 0.000000 4 H 2.137587 2.512064 1.086125 0.000000 5 C 2.423650 3.424076 1.453536 2.180806 0.000000 6 H 3.380055 4.290218 2.180794 2.460356 1.086130 7 C 2.786432 3.858088 2.423681 3.380080 1.350542 8 H 3.858075 4.916194 3.424073 4.290198 2.139706 9 C 2.559498 3.521189 2.913592 3.997649 2.499567 10 C 1.501652 2.195285 2.499515 3.491035 2.913480 11 H 3.334450 4.175571 3.817419 4.893399 3.346516 12 H 2.104833 2.582210 3.039341 3.921840 3.539067 13 H 3.276494 4.217884 3.539684 4.577292 3.039795 14 H 2.156859 2.454752 3.346674 4.270415 3.817644 15 C 3.861379 4.199495 4.580406 5.419085 4.580857 16 C 3.115583 3.773151 3.124515 3.839574 2.793321 17 C 2.438321 2.756805 2.792829 3.379317 3.124870 18 H 3.934316 4.299896 4.814493 5.755615 4.814905 19 H 3.717800 4.478032 3.335181 3.931815 2.630093 20 H 2.399674 2.413214 2.629993 2.887310 3.335701 21 H 4.845033 5.069811 5.533484 6.292432 5.533949 22 O 3.907018 4.542406 4.213089 5.069366 3.789430 23 O 2.959718 3.025918 3.788934 4.466843 4.213467 6 7 8 9 10 6 H 0.000000 7 C 2.137570 0.000000 8 H 2.511998 1.089102 0.000000 9 C 3.491085 1.501647 2.195271 0.000000 10 C 3.997538 2.559459 3.521192 1.541749 0.000000 11 H 4.270271 2.156820 2.454831 1.108256 2.192451 12 H 4.576607 3.276051 4.217502 2.174161 1.113208 13 H 3.922298 2.104902 2.582080 1.113198 2.174163 14 H 4.893663 3.334774 4.175990 2.192442 1.108244 15 C 5.419754 3.862471 4.201248 3.353784 3.353427 16 C 3.380078 2.439247 2.758226 2.911598 3.249256 17 C 3.840038 3.116483 3.774381 3.249621 2.911569 18 H 5.756219 3.935350 4.301574 3.035548 3.035120 19 H 2.887880 2.399850 2.413900 3.347561 3.958373 20 H 3.932288 3.718780 4.479160 3.959097 3.348158 21 H 6.293149 4.846112 5.071606 4.429586 4.429278 22 O 4.467656 2.960729 3.027714 2.940742 3.499398 23 O 5.069849 3.908064 4.543908 3.499969 2.940756 11 12 13 14 15 11 H 0.000000 12 H 2.895203 0.000000 13 H 1.769217 2.262210 0.000000 14 H 2.321133 1.769217 2.894795 0.000000 15 C 2.716914 4.346591 4.346743 2.716653 0.000000 16 C 2.843989 4.345976 3.979401 3.350157 2.288103 17 C 3.350166 3.979234 4.346367 2.844523 2.288094 18 H 2.261738 3.858591 3.858711 2.261063 1.096856 19 H 3.374730 4.994356 4.289180 4.255728 3.253172 20 H 4.256039 4.289532 4.995189 3.375910 3.253127 21 H 3.717885 5.405464 5.405562 3.717725 1.098103 22 O 2.342990 4.556042 3.934121 3.302853 1.456057 23 O 3.303320 3.934146 4.556448 2.343518 1.456048 16 17 18 19 20 16 C 0.000000 17 C 1.350113 0.000000 18 H 3.019053 3.019046 0.000000 19 H 1.069196 2.247634 3.953148 0.000000 20 H 2.247615 1.069206 3.953210 2.895036 0.000000 21 H 2.973065 2.973064 1.862663 3.832403 3.832256 22 O 1.405771 2.264617 2.083384 2.066509 3.321114 23 O 2.264645 1.405790 2.083379 3.321172 2.066511 21 22 23 21 H 0.000000 22 O 2.080728 0.000000 23 O 2.080727 2.334867 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497621 1.0586277 0.9913475 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6756929281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289322068019E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.015717447 -0.004423656 0.009018967 2 1 -0.001799316 -0.000484995 0.001089843 3 6 -0.001001177 -0.000956210 0.000294058 4 1 0.000356321 0.000137291 -0.000415573 5 6 -0.000998905 0.000958776 0.000290829 6 1 0.000355755 -0.000136945 -0.000414617 7 6 -0.015691203 0.004417134 0.008992486 8 1 -0.001798688 0.000484862 0.001088644 9 6 -0.002254780 0.000166185 0.000955464 10 6 -0.002257281 -0.000166934 0.000964699 11 1 0.000090687 -0.000069492 -0.000980380 12 1 0.000785610 0.000091587 0.000870141 13 1 0.000784441 -0.000088647 0.000867307 14 1 0.000091479 0.000067911 -0.000981394 15 6 0.002433667 0.000003321 0.001074628 16 6 0.014487806 -0.000623938 -0.012074987 17 6 0.014508367 0.000615613 -0.012097163 18 1 0.000123725 -0.000000215 0.000071762 19 1 0.000213956 0.000074988 0.000024611 20 1 0.000213051 -0.000075013 0.000025262 21 1 0.000230127 0.000000452 0.000156209 22 8 0.003422300 0.000090600 0.000593351 23 8 0.003421506 -0.000082675 0.000585852 ------------------------------------------------------------------- Cartesian Forces: Max 0.015717447 RMS 0.004615654 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002567457 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06116 # 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 -1.255701 -1.397352 0.196096 2 1 0 -1.057748 -2.463791 0.098213 3 6 0 -2.042268 -0.728819 -0.672658 4 1 0 -2.582673 -1.230910 -1.470064 5 6 0 -2.043093 0.726435 -0.673830 6 1 0 -2.584110 1.226608 -1.472032 7 6 0 -1.257308 1.397314 0.193812 8 1 0 -1.060601 2.463812 0.094114 9 6 0 -0.731807 0.772341 1.453612 10 6 0 -0.731242 -0.769680 1.454994 11 1 0 0.279811 1.161681 1.685696 12 1 0 -1.386377 -1.128522 2.280324 13 1 0 -1.386735 1.132188 2.278658 14 1 0 0.280520 -1.157857 1.688342 15 6 0 2.357583 0.000742 0.386872 16 6 0 0.736797 0.673638 -1.080799 17 6 0 0.737119 -0.675229 -1.079726 18 1 0 2.207966 0.001583 1.473397 19 1 0 0.288160 1.447217 -1.666352 20 1 0 0.289134 -1.449924 -1.664314 21 1 0 3.400282 0.000712 0.042310 22 8 0 1.690808 1.167603 -0.173969 23 8 0 1.691350 -1.167322 -0.172085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089064 0.000000 3 C 1.349206 2.138609 0.000000 4 H 2.136503 2.510953 1.086273 0.000000 5 C 2.426361 3.427025 1.455255 2.180902 0.000000 6 H 3.381196 4.291212 2.180891 2.457519 1.086278 7 C 2.794667 3.867441 2.426391 3.381218 1.349199 8 H 3.867435 4.927606 3.427025 4.291192 2.138576 9 C 2.561909 3.523620 2.914072 3.998325 2.499518 10 C 1.501284 2.194874 2.499472 3.492348 2.913967 11 H 3.335469 4.177705 3.811545 4.886423 3.339563 12 H 2.105553 2.579254 3.051238 3.937895 3.549530 13 H 3.279147 4.218251 3.550118 4.589926 3.051659 14 H 2.155024 2.454574 3.339721 4.263653 3.811770 15 C 3.879031 4.221580 4.584054 5.419530 4.584503 16 C 3.144758 3.801831 3.139533 3.846779 2.810018 17 C 2.473968 2.794288 2.809550 3.388534 3.139904 18 H 3.947848 4.316722 4.817004 5.756147 4.817416 19 H 3.734139 4.496793 3.339679 3.930976 2.634268 20 H 2.418760 2.438958 2.634162 2.886689 3.340192 21 H 4.863785 5.094205 5.537575 6.292846 5.538037 22 O 3.924011 4.562419 4.216748 5.069060 3.792955 23 O 2.978855 3.051464 3.792461 4.467221 4.217123 6 7 8 9 10 6 H 0.000000 7 C 2.136487 0.000000 8 H 2.510890 1.089060 0.000000 9 C 3.492389 1.501280 2.194861 0.000000 10 C 3.998220 2.561872 3.523626 1.542021 0.000000 11 H 4.263509 2.154989 2.454665 1.108521 2.192169 12 H 4.589267 3.278725 4.217879 2.173751 1.113166 13 H 3.938311 2.105618 2.579111 1.113158 2.173751 14 H 4.886690 3.335781 4.178116 2.192160 1.108510 15 C 5.420203 3.880093 4.223316 3.358218 3.357867 16 C 3.389286 2.474832 2.795673 2.930833 3.266275 17 C 3.847266 3.145644 3.803062 3.266651 2.930838 18 H 5.756755 3.948864 4.318393 3.039198 3.038771 19 H 2.887277 2.418920 2.439645 3.351115 3.961895 20 H 3.931454 3.735088 4.497909 3.962606 3.351713 21 H 6.293568 4.864832 5.095981 4.434111 4.433810 22 O 4.468040 2.979836 3.053241 2.945220 3.503272 23 O 5.069548 3.925025 4.563905 3.503837 2.945243 11 12 13 14 15 11 H 0.000000 12 H 2.893924 0.000000 13 H 1.769138 2.260711 0.000000 14 H 2.319539 1.769138 2.893530 0.000000 15 C 2.711431 4.344840 4.344990 2.711156 0.000000 16 C 2.846141 4.364951 4.000701 3.351224 2.287749 17 C 3.351258 4.000581 4.365347 2.846685 2.287739 18 H 2.260238 3.853255 3.853386 2.259547 1.096779 19 H 3.364197 5.001475 4.297397 4.247404 3.254309 20 H 4.247721 4.297767 5.002286 3.365364 3.254271 21 H 3.712937 5.403330 5.403426 3.712764 1.098155 22 O 2.334374 4.556843 3.935467 3.296192 1.456261 23 O 3.296672 3.935507 4.557246 2.334892 1.456253 16 17 18 19 20 16 C 0.000000 17 C 1.348867 0.000000 18 H 3.023229 3.023228 0.000000 19 H 1.068911 2.247325 3.953927 0.000000 20 H 2.247311 1.068918 3.953988 2.897142 0.000000 21 H 2.967887 2.967877 1.862694 3.833693 3.833556 22 O 1.405874 2.264056 2.083476 2.067078 3.322239 23 O 2.264081 1.405889 2.083469 3.322286 2.067080 21 22 23 21 H 0.000000 22 O 2.081036 0.000000 23 O 2.081037 2.334926 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425774 1.0523173 0.9865479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2182095629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318240978158E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.014508119 -0.003720104 0.008311947 2 1 -0.001818395 -0.000444026 0.001091474 3 6 -0.001018117 -0.000702308 0.000187375 4 1 0.000279610 0.000108439 -0.000337360 5 6 -0.001015763 0.000704667 0.000184087 6 1 0.000279174 -0.000108150 -0.000336686 7 6 -0.014485684 0.003714982 0.008289327 8 1 -0.001817465 0.000443778 0.001090198 9 6 -0.002380506 0.000144734 0.001100892 10 6 -0.002383009 -0.000145505 0.001109541 11 1 0.000060530 -0.000078523 -0.000944180 12 1 0.000757111 0.000060094 0.000819453 13 1 0.000756108 -0.000057321 0.000816907 14 1 0.000061169 0.000076901 -0.000945041 15 6 0.002398828 0.000002887 0.000993077 16 6 0.013350535 -0.000426305 -0.010970716 17 6 0.013366226 0.000418502 -0.010988070 18 1 0.000107318 -0.000000210 0.000064163 19 1 0.000351772 0.000048400 -0.000122551 20 1 0.000351031 -0.000048495 -0.000122025 21 1 0.000233708 0.000000468 0.000168811 22 8 0.003536674 -0.000022942 0.000273644 23 8 0.003537263 0.000030037 0.000265730 ------------------------------------------------------------------- Cartesian Forces: Max 0.014508119 RMS 0.004251917 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306226 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31885 # 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 -1.270957 -1.401063 0.204813 2 1 0 -1.081239 -2.469446 0.112264 3 6 0 -2.043382 -0.729496 -0.672501 4 1 0 -2.579532 -1.229713 -1.474133 5 6 0 -2.044205 0.727114 -0.673677 6 1 0 -2.580974 1.225414 -1.476093 7 6 0 -1.272542 1.401020 0.202506 8 1 0 -1.084079 2.469464 0.108148 9 6 0 -0.734455 0.772460 1.454850 10 6 0 -0.733893 -0.769800 1.456241 11 1 0 0.280808 1.160739 1.673828 12 1 0 -1.377107 -1.128071 2.291006 13 1 0 -1.377476 1.131773 2.289306 14 1 0 0.281526 -1.156936 1.676465 15 6 0 2.360181 0.000745 0.387911 16 6 0 0.750809 0.673165 -1.092210 17 6 0 0.751146 -0.674765 -1.091154 18 1 0 2.209232 0.001581 1.474182 19 1 0 0.293195 1.447948 -1.668740 20 1 0 0.294159 -1.450658 -1.666695 21 1 0 3.403345 0.000718 0.044585 22 8 0 1.693758 1.167556 -0.173867 23 8 0 1.694300 -1.167269 -0.171990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089036 0.000000 3 C 1.348083 2.137523 0.000000 4 H 2.135555 2.509677 1.086411 0.000000 5 C 2.428744 3.429724 1.456610 2.180935 0.000000 6 H 3.382304 4.292328 2.180926 2.455128 1.086414 7 C 2.802085 3.876242 2.428772 3.382322 1.348077 8 H 3.876242 4.938913 3.429726 4.292308 2.137494 9 C 2.564104 3.526011 2.914582 3.998994 2.499626 10 C 1.501000 2.194475 2.499586 3.493565 2.914484 11 H 3.335987 4.179941 3.805274 4.879085 3.332342 12 H 2.106654 2.575605 3.063521 3.953786 3.560348 13 H 3.282029 4.218537 3.560907 4.602720 3.063911 14 H 2.153034 2.454900 3.332499 4.256433 3.805501 15 C 3.896633 4.245138 4.587929 5.420517 4.588376 16 C 3.173678 3.831862 3.154539 3.854605 2.826691 17 C 2.509171 2.833149 2.826244 3.398244 3.154923 18 H 3.961113 4.334511 4.819486 5.756814 4.819898 19 H 3.751485 4.517413 3.345646 3.931959 2.640680 20 H 2.440203 2.468672 2.640568 2.888599 3.346151 21 H 4.882598 5.120330 5.542045 6.294068 5.542504 22 O 3.940905 4.583695 4.220623 5.069379 3.796863 23 O 2.998231 3.078974 3.796370 4.468235 4.220995 6 7 8 9 10 6 H 0.000000 7 C 2.135540 0.000000 8 H 2.509617 1.089034 0.000000 9 C 3.493599 1.500997 2.194463 0.000000 10 C 3.998896 2.564069 3.526020 1.542260 0.000000 11 H 4.256288 2.153002 2.455001 1.108816 2.191790 12 H 4.602089 3.281626 4.218174 2.173517 1.113066 13 H 3.954164 2.106713 2.575452 1.113058 2.173517 14 H 4.879357 3.336288 4.180344 2.191780 1.108805 15 C 5.421194 3.897668 4.246853 3.363135 3.362791 16 C 3.398988 2.509982 2.834495 2.950150 3.283457 17 C 3.855111 3.174547 3.833086 3.283841 2.950185 18 H 5.757427 3.962112 4.336172 3.043012 3.042587 19 H 2.889202 2.440347 2.469354 3.356958 3.967218 20 H 3.932440 3.752404 4.518514 3.967915 3.357557 21 H 6.294793 4.883615 5.122082 4.439124 4.438830 22 O 4.469058 2.999182 3.080726 2.950430 3.507718 23 O 5.069871 3.941891 4.585160 3.508277 2.950464 11 12 13 14 15 11 H 0.000000 12 H 2.892792 0.000000 13 H 1.769056 2.259845 0.000000 14 H 2.317677 1.769055 2.892412 0.000000 15 C 2.706096 4.343192 4.343340 2.705809 0.000000 16 C 2.847735 4.383906 4.021762 3.351874 2.287572 17 C 3.351928 4.021685 4.384304 2.848289 2.287562 18 H 2.258832 3.847745 3.847887 2.258125 1.096709 19 H 3.354907 5.010526 4.307811 4.239805 3.255248 20 H 4.240126 4.308200 5.011313 3.356062 3.255215 21 H 3.708142 5.401231 5.401324 3.707958 1.098210 22 O 2.326037 4.558038 3.937128 3.289588 1.456421 23 O 3.290080 3.937185 4.558440 2.326547 1.456415 16 17 18 19 20 16 C 0.000000 17 C 1.347930 0.000000 18 H 3.027275 3.027277 0.000000 19 H 1.068683 2.247050 3.954886 0.000000 20 H 2.247040 1.068688 3.954947 2.898607 0.000000 21 H 2.963181 2.963164 1.862701 3.834447 3.834320 22 O 1.406033 2.263643 2.083573 2.067568 3.323019 23 O 2.263665 1.406046 2.083565 3.323058 2.067571 21 22 23 21 H 0.000000 22 O 2.081327 0.000000 23 O 2.081330 2.334826 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355836 1.0458268 0.9816640 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7525939607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000069 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344971476066E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.013319561 -0.003065921 0.007609225 2 1 -0.001789306 -0.000391442 0.001067540 3 6 -0.001015131 -0.000516328 0.000107288 4 1 0.000214546 0.000083338 -0.000271328 5 6 -0.001012764 0.000518473 0.000103942 6 1 0.000214242 -0.000083109 -0.000270908 7 6 -0.013300515 0.003062025 0.007590123 8 1 -0.001788177 0.000391136 0.001066268 9 6 -0.002451765 0.000119537 0.001196830 10 6 -0.002454180 -0.000120299 0.001204707 11 1 0.000027712 -0.000082431 -0.000890600 12 1 0.000711274 0.000034676 0.000755395 13 1 0.000710448 -0.000032120 0.000753162 14 1 0.000028209 0.000080803 -0.000891301 15 6 0.002337933 0.000002502 0.000901701 16 6 0.012217743 -0.000293589 -0.009857381 17 6 0.012229317 0.000286511 -0.009870486 18 1 0.000087165 -0.000000201 0.000055319 19 1 0.000445015 0.000030304 -0.000225342 20 1 0.000444392 -0.000030450 -0.000224893 21 1 0.000234320 0.000000474 0.000179766 22 8 0.003613668 -0.000106810 -0.000040482 23 8 0.003615415 0.000112921 -0.000048548 ------------------------------------------------------------------- Cartesian Forces: Max 0.013319561 RMS 0.003893091 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253761 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57655 # 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 -1.286165 -1.404362 0.213483 2 1 0 -1.106110 -2.474916 0.127070 3 6 0 -2.044594 -0.730030 -0.672420 4 1 0 -2.576939 -1.228727 -1.477694 5 6 0 -2.045414 0.727651 -0.673600 6 1 0 -2.578384 1.224430 -1.479650 7 6 0 -1.287729 1.404314 0.211156 8 1 0 -1.108933 2.474931 0.122936 9 6 0 -0.737400 0.772557 1.456286 10 6 0 -0.736841 -0.769898 1.457685 11 1 0 0.281456 1.159703 1.661758 12 1 0 -1.367767 -1.127898 2.301699 13 1 0 -1.368145 1.131634 2.299969 14 1 0 0.282181 -1.155922 1.664386 15 6 0 2.362925 0.000748 0.388932 16 6 0 0.764722 0.672804 -1.103326 17 6 0 0.765071 -0.674411 -1.102284 18 1 0 2.210308 0.001578 1.474906 19 1 0 0.299781 1.448442 -1.672462 20 1 0 0.300736 -1.451155 -1.670412 21 1 0 3.406673 0.000725 0.047206 22 8 0 1.697025 1.167443 -0.174029 23 8 0 1.697569 -1.167151 -0.172159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089024 0.000000 3 C 1.347131 2.136484 0.000000 4 H 2.134719 2.508305 1.086534 0.000000 5 C 2.430814 3.432172 1.457683 2.180941 0.000000 6 H 3.383353 4.293519 2.180933 2.453158 1.086537 7 C 2.808677 3.884390 2.430839 3.383368 1.347127 8 H 3.884394 4.949849 3.432176 4.293499 2.136457 9 C 2.566062 3.528292 2.915118 3.999660 2.499866 10 C 1.500780 2.194079 2.499831 3.494701 2.915029 11 H 3.336070 4.182232 3.798682 4.871466 3.324889 12 H 2.108017 2.571368 3.076001 3.969393 3.571369 13 H 3.285029 4.218692 3.571901 4.615542 3.076363 14 H 2.150942 2.455695 3.325046 4.248828 3.798911 15 C 3.914202 4.269858 4.592029 5.422007 4.592474 16 C 3.202303 3.862905 3.169524 3.862987 2.843332 17 C 2.543942 2.873055 2.842902 3.408406 3.169917 18 H 3.974063 4.352966 4.821872 5.757536 4.822284 19 H 3.769682 4.539557 3.352897 3.934550 2.649000 20 H 2.463637 2.501648 2.648883 2.892686 3.353394 21 H 4.901494 5.147852 5.546907 6.296069 5.547363 22 O 3.957748 4.605975 4.224750 5.070300 3.801163 23 O 3.017890 3.108119 3.800674 4.469859 4.225120 6 7 8 9 10 6 H 0.000000 7 C 2.134706 0.000000 8 H 2.508250 1.089023 0.000000 9 C 3.494729 1.500776 2.194068 0.000000 10 C 3.999570 2.566030 3.528303 1.542455 0.000000 11 H 4.248684 2.150913 2.455805 1.109130 2.191331 12 H 4.614937 3.284643 4.218338 2.173434 1.112921 13 H 3.969737 2.108071 2.571208 1.112913 2.173433 14 H 4.871742 3.336362 4.182626 2.191320 1.109120 15 C 5.422687 3.915211 4.271550 3.368524 3.368187 16 C 3.409145 2.544706 2.874364 2.969501 3.300736 17 C 3.863508 3.203157 3.864119 3.301124 2.969562 18 H 5.758154 3.975047 4.354613 3.046923 3.046499 19 H 2.893301 2.463768 2.502322 3.364764 3.974096 20 H 3.935032 3.770574 4.540641 3.974779 3.365363 21 H 6.296797 4.902484 5.149576 4.444612 4.444324 22 O 4.470684 3.018813 3.109842 2.956398 3.512760 23 O 5.070796 3.958709 4.607418 3.513315 2.956443 11 12 13 14 15 11 H 0.000000 12 H 2.891813 0.000000 13 H 1.768979 2.259533 0.000000 14 H 2.315626 1.768978 2.891445 0.000000 15 C 2.701069 4.341727 4.341872 2.700772 0.000000 16 C 2.848913 4.402754 4.042532 3.352211 2.287520 17 C 3.352280 4.042493 4.403151 2.849473 2.287510 18 H 2.257572 3.842125 3.842275 2.256852 1.096646 19 H 3.346749 5.021176 4.320018 4.232916 3.256029 20 H 4.233238 4.320424 5.021941 3.347893 3.256001 21 H 3.703645 5.399242 5.399332 3.703452 1.098265 22 O 2.318191 4.559691 3.939190 3.283227 1.456546 23 O 3.283729 3.939265 4.560092 2.318695 1.456540 16 17 18 19 20 16 C 0.000000 17 C 1.347216 0.000000 18 H 3.031096 3.031101 0.000000 19 H 1.068503 2.246798 3.955939 0.000000 20 H 2.246792 1.068507 3.955998 2.899598 0.000000 21 H 2.958939 2.958918 1.862691 3.834830 3.834711 22 O 1.406218 2.263321 2.083672 2.067983 3.323528 23 O 2.263341 1.406228 2.083663 3.323560 2.067985 21 22 23 21 H 0.000000 22 O 2.081603 0.000000 23 O 2.081608 2.334595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288215 1.0391712 0.9766949 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2810173068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000083 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369529503890E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.012176927 -0.002481419 0.006929828 2 1 -0.001723116 -0.000332986 0.001023537 3 6 -0.001003555 -0.000381078 0.000052313 4 1 0.000161655 0.000062433 -0.000217422 5 6 -0.001001208 0.000383004 0.000048929 6 1 0.000161481 -0.000062261 -0.000217212 7 6 -0.012160811 0.002478535 0.006913853 8 1 -0.001721873 0.000332676 0.001022323 9 6 -0.002482320 0.000094692 0.001251804 10 6 -0.002484599 -0.000095416 0.001258827 11 1 -0.000005530 -0.000082088 -0.000825260 12 1 0.000653411 0.000016051 0.000684886 13 1 0.000652759 -0.000013732 0.000682962 14 1 -0.000005157 0.000080490 -0.000825807 15 6 0.002258746 0.000002181 0.000806229 16 6 0.011117790 -0.000203916 -0.008777937 17 6 0.011126028 0.000197659 -0.008787447 18 1 0.000065075 -0.000000192 0.000045806 19 1 0.000501566 0.000018475 -0.000290961 20 1 0.000501018 -0.000018662 -0.000290551 21 1 0.000232534 0.000000470 0.000189034 22 8 0.003665197 -0.000159818 -0.000334866 23 8 0.003667838 0.000164902 -0.000342870 ------------------------------------------------------------------- Cartesian Forces: Max 0.012176927 RMS 0.003549040 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353707 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83426 # 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 -1.301345 -1.407255 0.222108 2 1 0 -1.132061 -2.480091 0.142463 3 6 0 -2.045909 -0.730455 -0.672395 4 1 0 -2.574824 -1.227931 -1.480824 5 6 0 -2.046726 0.728078 -0.673579 6 1 0 -2.576270 1.223636 -1.482778 7 6 0 -1.302889 1.407204 0.219761 8 1 0 -1.134866 2.480101 0.138311 9 6 0 -0.740645 0.772631 1.457906 10 6 0 -0.740088 -0.769973 1.459314 11 1 0 0.281685 1.158609 1.649622 12 1 0 -1.358514 -1.127951 2.312308 13 1 0 -1.358899 1.131721 2.310549 14 1 0 0.282416 -1.154853 1.652244 15 6 0 2.365817 0.000751 0.389924 16 6 0 0.778536 0.672524 -1.114120 17 6 0 0.778894 -0.674139 -1.113087 18 1 0 2.211136 0.001575 1.475552 19 1 0 0.307672 1.448763 -1.677272 20 1 0 0.308619 -1.451480 -1.675215 21 1 0 3.410274 0.000732 0.050203 22 8 0 1.700641 1.167282 -0.174482 23 8 0 1.701188 -1.166985 -0.172619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089025 0.000000 3 C 1.346317 2.135495 0.000000 4 H 2.133983 2.506897 1.086642 0.000000 5 C 2.432591 3.434368 1.458534 2.180941 0.000000 6 H 3.384325 4.294734 2.180934 2.451567 1.086645 7 C 2.814461 3.891815 2.432613 3.384338 1.346314 8 H 3.891822 4.960194 3.434372 4.294715 2.135471 9 C 2.567778 3.530410 2.915676 4.000324 2.500212 10 C 1.500605 2.193682 2.500182 3.495767 2.915594 11 H 3.335782 4.184536 3.791836 4.863631 3.317245 12 H 2.109554 2.566669 3.088522 3.984628 3.582458 13 H 3.288054 4.218677 3.582965 4.628276 3.088859 14 H 2.148789 2.456916 3.317402 4.240905 3.792069 15 C 3.931758 4.295458 4.596358 5.423955 4.596800 16 C 3.230618 3.894658 3.184488 3.871850 2.859942 17 C 2.578294 2.913695 2.859527 3.418968 3.184888 18 H 3.986659 4.371814 4.824104 5.758234 4.824517 19 H 3.788590 4.562911 3.361266 3.938535 2.658942 20 H 2.488729 2.537233 2.658820 2.898621 3.361755 21 H 4.920501 5.176467 5.552181 6.298814 5.552634 22 O 3.974599 4.629037 4.229179 5.071801 3.805884 23 O 3.037885 3.138602 3.805400 4.472068 4.229549 6 7 8 9 10 6 H 0.000000 7 C 2.133971 0.000000 8 H 2.506847 1.089024 0.000000 9 C 3.495790 1.500602 2.193672 0.000000 10 C 4.000242 2.567749 3.530422 1.542605 0.000000 11 H 4.240762 2.148762 2.457034 1.109456 2.190814 12 H 4.627696 3.287683 4.218331 2.173471 1.112743 13 H 3.984943 2.109602 2.566503 1.112737 2.173469 14 H 4.863914 3.336067 4.184922 2.190802 1.109446 15 C 5.424637 3.932744 4.297123 3.374387 3.374056 16 C 3.419702 2.579016 2.914966 2.988854 3.318068 17 C 3.872383 3.231454 3.895858 3.318456 2.988936 18 H 5.758855 3.987629 4.373447 3.050877 3.050455 19 H 2.899247 2.488849 2.537896 3.374236 3.982306 20 H 3.939018 3.789455 4.563974 3.982973 3.374835 21 H 6.299543 4.921466 5.178159 4.450572 4.450291 22 O 4.472894 3.038780 3.140292 2.963160 3.518437 23 O 5.072301 3.975537 4.630455 3.518987 2.963217 11 12 13 14 15 11 H 0.000000 12 H 2.890979 0.000000 13 H 1.768915 2.259673 0.000000 14 H 2.313464 1.768914 2.890623 0.000000 15 C 2.696495 4.340526 4.340668 2.696189 0.000000 16 C 2.849809 4.421436 4.062985 3.352344 2.287550 17 C 3.352424 4.062978 4.421829 2.850375 2.287541 18 H 2.256505 3.836456 3.836613 2.255772 1.096593 19 H 3.339624 5.033128 4.333669 4.226717 3.256685 20 H 4.227037 4.334091 5.033871 3.340758 3.256661 21 H 3.699581 5.397442 5.397528 3.699380 1.098318 22 O 2.311032 4.561868 3.941754 3.277285 1.456642 23 O 3.277796 3.941848 4.562270 2.311534 1.456638 16 17 18 19 20 16 C 0.000000 17 C 1.346663 0.000000 18 H 3.034619 3.034627 0.000000 19 H 1.068364 2.246568 3.956998 0.000000 20 H 2.246563 1.068366 3.957054 2.900244 0.000000 21 H 2.955165 2.955141 1.862673 3.834985 3.834874 22 O 1.406407 2.263057 2.083768 2.068326 3.323829 23 O 2.263074 1.406415 2.083758 3.323854 2.068329 21 22 23 21 H 0.000000 22 O 2.081866 0.000000 23 O 2.081872 2.334267 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223159 1.0323596 0.9716336 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8047313881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391977894374E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.011092041 -0.001974423 0.006282164 2 1 -0.001630050 -0.000273401 0.000964601 3 6 -0.000990255 -0.000283110 0.000021197 4 1 0.000119990 0.000045677 -0.000174306 5 6 -0.000987928 0.000284813 0.000017836 6 1 0.000119937 -0.000045554 -0.000174264 7 6 -0.011078415 0.001972345 0.006268906 8 1 -0.001628764 0.000273118 0.000963485 9 6 -0.002484131 0.000072780 0.001274169 10 6 -0.002486257 -0.000073439 0.001280330 11 1 -0.000037429 -0.000078656 -0.000752941 12 1 0.000588083 0.000003567 0.000612823 13 1 0.000587594 -0.000001491 0.000611191 14 1 -0.000037162 0.000077117 -0.000753349 15 6 0.002167622 0.000001914 0.000711161 16 6 0.010067422 -0.000142736 -0.007757892 17 6 0.010073037 0.000137321 -0.007764502 18 1 0.000042589 -0.000000182 0.000036088 19 1 0.000529388 0.000010940 -0.000327359 20 1 0.000528883 -0.000011148 -0.000326961 21 1 0.000228816 0.000000459 0.000196595 22 8 0.003697892 -0.000185167 -0.000600618 23 8 0.003701178 0.000189254 -0.000608353 ------------------------------------------------------------------- Cartesian Forces: Max 0.011092041 RMS 0.003224996 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551773 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09197 # 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 -1.316508 -1.409761 0.230685 2 1 0 -1.158816 -2.484885 0.158280 3 6 0 -2.047342 -0.730792 -0.672403 4 1 0 -2.573119 -1.227302 -1.483594 5 6 0 -2.048155 0.728418 -0.673592 6 1 0 -2.574566 1.223008 -1.485548 7 6 0 -1.318035 1.409707 0.228321 8 1 0 -1.161599 2.484891 0.154109 9 6 0 -0.744200 0.772683 1.459700 10 6 0 -0.743646 -0.770025 1.461115 11 1 0 0.281431 1.157492 1.637547 12 1 0 -1.349493 -1.128178 2.322759 13 1 0 -1.349884 1.131982 2.320973 14 1 0 0.282167 -1.153760 1.640164 15 6 0 2.368858 0.000753 0.390881 16 6 0 0.792248 0.672304 -1.124570 17 6 0 0.792613 -0.673926 -1.123546 18 1 0 2.211668 0.001572 1.476103 19 1 0 0.316653 1.448960 -1.682950 20 1 0 0.317591 -1.451682 -1.680886 21 1 0 3.414161 0.000740 0.053609 22 8 0 1.704640 1.167089 -0.175248 23 8 0 1.705191 -1.166788 -0.173393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089037 0.000000 3 C 1.345617 2.134562 0.000000 4 H 2.133335 2.505498 1.086735 0.000000 5 C 2.434098 3.436314 1.459211 2.180947 0.000000 6 H 3.385208 4.295927 2.180941 2.450311 1.086738 7 C 2.819470 3.898475 2.434118 3.385219 1.345614 8 H 3.898484 4.969779 3.436318 4.295909 2.134541 9 C 2.569255 3.532329 2.916244 4.000983 2.500638 10 C 1.500463 2.193283 2.500612 3.496768 2.916170 11 H 3.335184 4.186819 3.784795 4.855638 3.309447 12 H 2.111197 2.561637 3.100953 3.999427 3.593494 13 H 3.291029 4.218468 3.593978 4.640825 3.101268 14 H 2.146609 2.458517 3.309604 4.232722 3.785032 15 C 3.949321 4.321688 4.600930 5.426317 4.601370 16 C 3.258614 3.926856 3.199438 3.881121 2.876529 17 C 2.612238 2.954780 2.876127 3.429870 3.199842 18 H 3.998869 4.390819 4.826137 5.758830 4.826550 19 H 3.808084 4.587186 3.370608 3.943717 2.670263 20 H 2.515182 2.574843 2.670136 2.906110 3.371088 21 H 4.939645 5.205901 5.557899 6.302270 5.558348 22 O 3.991525 4.652691 4.233968 5.073864 3.811069 23 O 3.058264 3.170161 3.810591 4.474844 4.234337 6 7 8 9 10 6 H 0.000000 7 C 2.133324 0.000000 8 H 2.505453 1.089036 0.000000 9 C 3.496786 1.500460 2.193273 0.000000 10 C 4.000909 2.569229 3.532341 1.542709 0.000000 11 H 4.232580 2.146584 2.458641 1.109787 2.190259 12 H 4.640267 3.290672 4.218129 2.173597 1.112544 13 H 3.999716 2.111241 2.561467 1.112538 2.173594 14 H 4.855927 3.335463 4.187196 2.190246 1.109777 15 C 5.427000 3.950286 4.323324 3.380737 3.380412 16 C 3.430600 2.612924 2.956013 3.008189 3.335425 17 C 3.881661 3.259433 3.928037 3.335810 3.008289 18 H 5.759454 3.999826 4.392434 3.054838 3.054418 19 H 2.906745 2.515293 2.575494 3.385116 3.991651 20 H 3.944197 3.808923 4.588226 3.992302 3.385713 21 H 6.302998 4.940586 5.207561 4.457012 4.456738 22 O 4.475669 3.059133 3.171815 2.970762 3.524798 23 O 5.074366 3.992443 4.654085 3.525345 2.970832 11 12 13 14 15 11 H 0.000000 12 H 2.890279 0.000000 13 H 1.768872 2.260160 0.000000 14 H 2.311253 1.768871 2.889932 0.000000 15 C 2.692503 4.339675 4.339813 2.692191 0.000000 16 C 2.850550 4.439918 4.083112 3.352380 2.287635 17 C 3.352467 4.083134 4.440305 2.851121 2.287626 18 H 2.255666 3.830800 3.830964 2.254924 1.096548 19 H 3.333451 5.046126 4.348473 4.221189 3.257241 20 H 4.221504 4.348908 5.046847 3.334575 3.257220 21 H 3.696070 5.395915 5.395996 3.695864 1.098367 22 O 2.304743 4.564648 3.944929 3.271925 1.456717 23 O 3.272442 3.945043 4.565051 2.305246 1.456713 16 17 18 19 20 16 C 0.000000 17 C 1.346231 0.000000 18 H 3.037785 3.037794 0.000000 19 H 1.068257 2.246357 3.957983 0.000000 20 H 2.246353 1.068259 3.958037 2.900643 0.000000 21 H 2.951869 2.951844 1.862653 3.835040 3.834938 22 O 1.406586 2.262830 2.083858 2.068605 3.323975 23 O 2.262844 1.406593 2.083848 3.323994 2.068607 21 22 23 21 H 0.000000 22 O 2.082116 0.000000 23 O 2.082121 2.333877 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160810 1.0253962 0.9664692 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3243096015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412408979703E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.010069101 -0.001545126 0.005669147 2 1 -0.001518931 -0.000216278 0.000895332 3 6 -0.000979172 -0.000212371 0.000012059 4 1 0.000087738 0.000032705 -0.000140056 5 6 -0.000976864 0.000213854 0.000008778 6 1 0.000087790 -0.000032620 -0.000140137 7 6 -0.010057561 0.001543666 0.005658221 8 1 -0.001517655 0.000216045 0.000894332 9 6 -0.002466414 0.000055007 0.001271248 10 6 -0.002468391 -0.000055587 0.001276584 11 1 -0.000066703 -0.000073327 -0.000677458 12 1 0.000518993 -0.000004066 0.000542475 13 1 0.000518650 0.000005907 0.000541104 14 1 -0.000066520 0.000071870 -0.000677746 15 6 0.002069650 0.000001693 0.000619848 16 6 0.009076475 -0.000100567 -0.006811334 17 6 0.009080113 0.000095959 -0.006815704 18 1 0.000020937 -0.000000171 0.000026519 19 1 0.000535567 0.000006187 -0.000341853 20 1 0.000535082 -0.000006401 -0.000341453 21 1 0.000223532 0.000000445 0.000202417 22 8 0.003714547 -0.000188403 -0.000832509 23 8 0.003718236 0.000191580 -0.000839815 ------------------------------------------------------------------- Cartesian Forces: Max 0.010069101 RMS 0.002923374 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002805756 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.34968 # 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 -1.331659 -1.411902 0.239209 2 1 0 -1.186119 -2.489240 0.174361 3 6 0 -2.048912 -0.731061 -0.672418 4 1 0 -2.571768 -1.226815 -1.486062 5 6 0 -2.049722 0.728689 -0.673611 6 1 0 -2.573213 1.222522 -1.488018 7 6 0 -1.333169 1.411847 0.236829 8 1 0 -1.188880 2.489242 0.170171 9 6 0 -0.748084 0.772714 1.461659 10 6 0 -0.747534 -0.770058 1.463082 11 1 0 0.280641 1.156372 1.625647 12 1 0 -1.340844 -1.128533 2.332999 13 1 0 -1.341239 1.132370 2.331188 14 1 0 0.281381 -1.152667 1.628261 15 6 0 2.372055 0.000756 0.391796 16 6 0 0.805854 0.672130 -1.134665 17 6 0 0.806223 -0.673758 -1.133646 18 1 0 2.211862 0.001569 1.476543 19 1 0 0.326542 1.449068 -1.689307 20 1 0 0.327471 -1.451794 -1.687236 21 1 0 3.418345 0.000748 0.057457 22 8 0 1.709061 1.166881 -0.176347 23 8 0 1.709617 -1.166577 -0.174501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089057 0.000000 3 C 1.345013 2.133692 0.000000 4 H 2.132765 2.504146 1.086816 0.000000 5 C 2.435361 3.438013 1.459751 2.180964 0.000000 6 H 3.385995 4.297059 2.180959 2.449338 1.086818 7 C 2.823750 3.904357 2.435379 3.386003 1.345010 8 H 3.904366 4.978484 3.438017 4.297041 2.133674 9 C 2.570504 3.534028 2.916809 4.001625 2.501115 10 C 1.500344 2.192885 2.501093 3.497701 2.916743 11 H 3.334330 4.189046 3.777608 4.847531 3.301529 12 H 2.112899 2.556400 3.113178 4.013735 3.604371 13 H 3.293901 4.218059 3.604833 4.653101 3.113474 14 H 2.144427 2.460449 3.301687 4.224330 3.777851 15 C 3.966912 4.348328 4.605764 5.429059 4.606202 16 C 3.286287 3.959263 3.214391 3.890733 2.893110 17 C 2.645776 2.996044 2.892718 3.441060 3.214796 18 H 4.010666 4.409771 4.827937 5.759260 4.828350 19 H 3.828049 4.612122 3.380800 3.949919 2.682763 20 H 2.542733 2.613960 2.682631 2.914905 3.381270 21 H 4.958947 5.235914 5.564096 6.306411 5.564541 22 O 4.008590 4.676781 4.239179 5.076479 3.816770 23 O 3.079074 3.202565 3.816299 4.478178 4.239549 6 7 8 9 10 6 H 0.000000 7 C 2.132756 0.000000 8 H 2.504106 1.089056 0.000000 9 C 3.497716 1.500341 2.192877 0.000000 10 C 4.001558 2.570481 3.534040 1.542773 0.000000 11 H 4.224189 2.144404 2.460578 1.110118 2.189681 12 H 4.652566 3.293557 4.217726 2.173785 1.112330 13 H 4.014003 2.112939 2.556229 1.112324 2.173781 14 H 4.847827 3.334604 4.189414 2.189668 1.110108 15 C 5.429742 3.967856 4.349936 3.387594 3.387276 16 C 3.441785 2.646431 2.997242 3.027497 3.352790 17 C 3.891279 3.287089 3.960422 3.353172 3.027611 18 H 5.759886 4.011611 4.411368 3.058785 3.058367 19 H 2.915547 2.542838 2.614598 3.397184 4.001963 20 H 3.950395 3.828862 4.613138 4.002598 3.397778 21 H 6.307138 4.959865 5.237540 4.463950 4.463683 22 O 4.479001 3.079917 3.204181 2.979260 3.531900 23 O 5.076983 4.009490 4.678151 3.532444 2.979344 11 12 13 14 15 11 H 0.000000 12 H 2.889697 0.000000 13 H 1.768858 2.260903 0.000000 14 H 2.309041 1.768856 2.889359 0.000000 15 C 2.689210 4.339261 4.339394 2.688893 0.000000 16 C 2.851256 4.458183 4.102921 3.352419 2.287753 17 C 3.352509 4.102968 4.458561 2.851831 2.287744 18 H 2.255087 3.825227 3.825396 2.254337 1.096512 19 H 3.328168 5.059956 4.364192 4.216316 3.257718 20 H 4.216624 4.364637 5.060654 3.329282 3.257699 21 H 3.693220 5.394743 5.394818 3.693012 1.098410 22 O 2.299495 4.568114 3.948829 3.267290 1.456776 23 O 3.267813 3.948963 4.568517 2.300000 1.456772 16 17 18 19 20 16 C 0.000000 17 C 1.345889 0.000000 18 H 3.040545 3.040555 0.000000 19 H 1.068177 2.246163 3.958825 0.000000 20 H 2.246161 1.068178 3.958875 2.900863 0.000000 21 H 2.949071 2.949045 1.862635 3.835109 3.835015 22 O 1.406746 2.262630 2.083940 2.068825 3.324009 23 O 2.262641 1.406752 2.083930 3.324024 2.068826 21 22 23 21 H 0.000000 22 O 2.082350 0.000000 23 O 2.082356 2.333459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101241 1.0182824 0.9611880 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8398467601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430933417900E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.009108366 -0.001189225 0.005091283 2 1 -0.001396982 -0.000164112 0.000819669 3 6 -0.000972456 -0.000161374 0.000022104 4 1 0.000062751 0.000022981 -0.000112666 5 6 -0.000970161 0.000162643 0.000018980 6 1 0.000062890 -0.000022923 -0.000112835 7 6 -0.009098564 0.001188237 0.005082313 8 1 -0.001395757 0.000163929 0.000818796 9 6 -0.002435433 0.000041564 0.001249076 10 6 -0.002437281 -0.000042056 0.001253651 11 1 -0.000092479 -0.000067110 -0.000601686 12 1 0.000449036 -0.000008236 0.000475811 13 1 0.000448814 0.000009852 0.000474670 14 1 -0.000092365 0.000065749 -0.000601877 15 6 0.001968763 0.000001506 0.000534554 16 6 0.008150606 -0.000071201 -0.005944970 17 6 0.008152786 0.000067336 -0.005947691 18 1 0.000001057 -0.000000159 0.000017334 19 1 0.000525960 0.000003184 -0.000340527 20 1 0.000525489 -0.000003391 -0.000340127 21 1 0.000216952 0.000000428 0.000206460 22 8 0.003715427 -0.000175869 -0.001027794 23 8 0.003719315 0.000178249 -0.001034530 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108366 RMS 0.002644921 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003086680 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.60739 # 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 -1.346795 -1.413707 0.247665 2 1 0 -1.213735 -2.493119 0.190552 3 6 0 -2.050648 -0.731275 -0.672407 4 1 0 -2.570732 -1.226445 -1.488271 5 6 0 -2.051454 0.728905 -0.673606 6 1 0 -2.572173 1.222154 -1.490231 7 6 0 -1.348289 1.413650 0.245271 8 1 0 -1.216473 2.493117 0.186344 9 6 0 -0.752321 0.772729 1.463776 10 6 0 -0.751774 -0.770073 1.465206 11 1 0 0.279268 1.155265 1.614029 12 1 0 -1.332698 -1.128980 2.342985 13 1 0 -1.333096 1.132848 2.341150 14 1 0 0.280012 -1.151587 1.616640 15 6 0 2.375417 0.000758 0.392667 16 6 0 0.819350 0.671990 -1.144392 17 6 0 0.819722 -0.673625 -1.143377 18 1 0 2.211685 0.001566 1.476859 19 1 0 0.337179 1.449111 -1.696181 20 1 0 0.338098 -1.451841 -1.694101 21 1 0 3.422841 0.000757 0.061776 22 8 0 1.713943 1.166675 -0.177796 23 8 0 1.714504 -1.166368 -0.175958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 C 1.344491 2.132889 0.000000 4 H 2.132267 2.502869 1.086883 0.000000 5 C 2.436405 3.439473 1.460180 2.180991 0.000000 6 H 3.386679 4.298097 2.180988 2.448600 1.086885 7 C 2.827359 3.909468 2.436420 3.386686 1.344489 8 H 3.909478 4.986238 3.439477 4.298080 2.132874 9 C 2.571542 3.535500 2.917355 4.002237 2.501613 10 C 1.500240 2.192496 2.501593 3.498559 2.917296 11 H 3.333264 4.191187 3.770323 4.839350 3.293527 12 H 2.114624 2.551078 3.125094 4.027500 3.614992 13 H 3.296636 4.217459 3.615434 4.665027 3.125374 14 H 2.142265 2.462664 3.293687 4.215782 3.770571 15 C 3.984545 4.375189 4.610890 5.432158 4.611325 16 C 3.313629 3.991669 3.229367 3.900637 2.909706 17 C 2.678902 3.037247 2.909323 3.452498 3.229771 18 H 4.022026 4.428491 4.829481 5.759472 4.829894 19 H 3.848380 4.637485 3.391742 3.956991 2.696279 20 H 2.571142 2.654121 2.696142 2.924801 3.392199 21 H 4.978423 5.266292 5.570815 6.311228 5.571256 22 O 4.025854 4.701177 4.244879 5.079647 3.823046 23 O 3.100352 3.235611 3.822582 4.482078 4.245250 6 7 8 9 10 6 H 0.000000 7 C 2.132259 0.000000 8 H 2.502833 1.089080 0.000000 9 C 3.498571 1.500237 2.192488 0.000000 10 C 4.002178 2.571521 3.535511 1.542803 0.000000 11 H 4.215640 2.142243 2.462798 1.110445 2.189092 12 H 4.664512 3.296303 4.217131 2.174015 1.112108 13 H 4.027750 2.114661 2.550906 1.112102 2.174011 14 H 4.839654 3.333535 4.191548 2.189080 1.110435 15 C 5.432840 3.985470 4.376767 3.394990 3.394679 16 C 3.453217 2.679530 3.038409 3.046775 3.370160 17 C 3.901184 3.314413 3.992806 3.370535 3.046901 18 H 5.760100 4.022960 4.430070 3.062711 3.062295 19 H 2.925449 2.571244 2.654747 3.410253 4.013099 20 H 3.957459 3.849169 4.638475 4.013715 3.410843 21 H 6.311952 4.979320 5.267885 4.471412 4.471153 22 O 4.482896 3.101169 3.237187 2.988714 3.539803 23 O 5.080152 4.026739 4.702522 3.540346 2.988812 11 12 13 14 15 11 H 0.000000 12 H 2.889219 0.000000 13 H 1.768878 2.261829 0.000000 14 H 2.306853 1.768876 2.888888 0.000000 15 C 2.686717 4.339374 4.339502 2.686397 0.000000 16 C 2.852039 4.476226 4.122429 3.352553 2.287891 17 C 3.352643 4.122497 4.476595 2.852618 2.287883 18 H 2.254788 3.819812 3.819983 2.254032 1.096486 19 H 3.323730 5.074436 4.380626 4.212087 3.258132 20 H 4.212384 4.381080 5.075112 3.324835 3.258115 21 H 3.691128 5.394013 5.394082 3.690918 1.098448 22 O 2.295442 4.572351 3.953566 3.263509 1.456824 23 O 3.264036 3.953722 4.572756 2.295952 1.456820 16 17 18 19 20 16 C 0.000000 17 C 1.345616 0.000000 18 H 3.042864 3.042874 0.000000 19 H 1.068118 2.245985 3.959462 0.000000 20 H 2.245983 1.068119 3.959508 2.900953 0.000000 21 H 2.946789 2.946764 1.862622 3.835291 3.835204 22 O 1.406882 2.262450 2.084013 2.068995 3.323966 23 O 2.262460 1.406886 2.084002 3.323978 2.068996 21 22 23 21 H 0.000000 22 O 2.082569 0.000000 23 O 2.082574 2.333043 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044489 1.0110183 0.9557753 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3511277654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447672578919E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.008208399 -0.000899963 0.004548143 2 1 -0.001269898 -0.000118412 0.000740870 3 6 -0.000971187 -0.000124608 0.000047741 4 1 0.000042955 0.000015911 -0.000090340 5 6 -0.000968915 0.000125680 0.000044820 6 1 0.000043160 -0.000015873 -0.000090564 7 6 -0.008200041 0.000899321 0.004540813 8 1 -0.001268749 0.000118280 0.000740122 9 6 -0.002394697 0.000032003 0.001212360 10 6 -0.002396434 -0.000032410 0.001216255 11 1 -0.000114228 -0.000060734 -0.000527658 12 1 0.000380355 -0.000010140 0.000414001 13 1 0.000380234 0.000011547 0.000413055 14 1 -0.000114168 0.000059478 -0.000527773 15 6 0.001867868 0.000001348 0.000456595 16 6 0.007292671 -0.000050600 -0.005160808 17 6 0.007293826 0.000047394 -0.005162363 18 1 -0.000016377 -0.000000147 0.000008683 19 1 0.000505216 0.000001279 -0.000328153 20 1 0.000504759 -0.000001473 -0.000327760 21 1 0.000209270 0.000000407 0.000208650 22 8 0.003699437 -0.000153583 -0.001185304 23 8 0.003703342 0.000155295 -0.001191388 ------------------------------------------------------------------- Cartesian Forces: Max 0.008208399 RMS 0.002389385 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= -0.0000018643 Current lowest Hessian eigenvalue = 0.0000033605 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003372146 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86510 # 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 -1.361900 -1.415207 0.256034 2 1 0 -1.241442 -2.496507 0.206703 3 6 0 -2.052581 -0.731445 -0.672340 4 1 0 -2.569994 -1.226170 -1.490245 5 6 0 -2.053382 0.729077 -0.673544 6 1 0 -2.571430 1.221879 -1.492211 7 6 0 -1.363379 1.415149 0.253627 8 1 0 -1.244156 2.496501 0.202477 9 6 0 -0.756939 0.772731 1.466046 10 6 0 -0.756395 -0.770076 1.467483 11 1 0 0.277275 1.154176 1.602794 12 1 0 -1.325185 -1.129490 2.352682 13 1 0 -1.325584 1.133389 2.350826 14 1 0 0.278020 -1.150525 1.605404 15 6 0 2.378953 0.000761 0.393490 16 6 0 0.832730 0.671877 -1.153744 17 6 0 0.833104 -0.673518 -1.152731 18 1 0 2.211116 0.001563 1.477038 19 1 0 0.348426 1.449106 -1.703428 20 1 0 0.349335 -1.451840 -1.701339 21 1 0 3.427663 0.000766 0.066595 22 8 0 1.719324 1.166481 -0.179608 23 8 0 1.719890 -1.166172 -0.177778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089107 0.000000 3 C 1.344042 2.132160 0.000000 4 H 2.131834 2.501687 1.086940 0.000000 5 C 2.437255 3.440707 1.460522 2.181027 0.000000 6 H 3.387262 4.299019 2.181024 2.448050 1.086942 7 C 2.830357 3.913837 2.437268 3.387267 1.344040 8 H 3.913845 4.993010 3.440710 4.299004 2.132146 9 C 2.572387 3.536750 2.917863 4.002803 2.502102 10 C 1.500146 2.192123 2.502086 3.499332 2.917812 11 H 3.332024 4.193216 3.762981 4.831137 3.285481 12 H 2.116345 2.545776 3.136607 4.040667 3.625270 13 H 3.299214 4.216692 3.625695 4.676527 3.136873 14 H 2.140139 2.465116 3.285642 4.207131 3.763235 15 C 4.002229 4.402101 4.616342 5.435614 4.616773 16 C 3.340628 4.023887 3.244393 3.910799 2.926347 17 C 2.711598 3.078163 2.925971 3.464162 3.244795 18 H 4.032931 4.446826 4.830759 5.759437 4.831172 19 H 3.868979 4.663061 3.403349 3.964811 2.710680 20 H 2.600188 2.694907 2.710537 2.935638 3.403793 21 H 4.998078 5.296842 5.578103 6.316725 5.578539 22 O 4.043370 4.725764 4.251138 5.083385 3.829962 23 O 3.122122 3.269114 3.829506 4.486567 4.251510 6 7 8 9 10 6 H 0.000000 7 C 2.131827 0.000000 8 H 2.501656 1.089106 0.000000 9 C 3.499342 1.500144 2.192115 0.000000 10 C 4.002752 2.572369 3.536760 1.542807 0.000000 11 H 4.206989 2.140118 2.465253 1.110765 2.188499 12 H 4.676031 3.298890 4.216368 2.174275 1.111881 13 H 4.040903 2.116379 2.545605 1.111876 2.174270 14 H 4.831447 3.332293 4.193569 2.188486 1.110756 15 C 5.436293 4.003137 4.403649 3.402960 3.402655 16 C 3.464876 2.712203 3.079293 3.066027 3.387533 17 C 3.911346 3.341394 4.024999 3.387900 3.066163 18 H 5.760065 4.033854 4.448385 3.066622 3.066209 19 H 2.936291 2.600288 2.695520 3.424162 4.024932 20 H 3.965270 3.869742 4.664024 4.025529 3.424745 21 H 6.317444 4.998954 5.298401 4.479429 4.479177 22 O 4.487378 3.122914 3.270651 2.999182 3.548569 23 O 5.083891 4.044241 4.727086 3.549111 2.999295 11 12 13 14 15 11 H 0.000000 12 H 2.888831 0.000000 13 H 1.768938 2.262880 0.000000 14 H 2.304703 1.768936 2.888505 0.000000 15 C 2.685114 4.340109 4.340231 2.684794 0.000000 16 C 2.853006 4.494057 4.141658 3.352873 2.288041 17 C 3.352959 4.141745 4.494415 2.853588 2.288034 18 H 2.254789 3.814638 3.814811 2.254028 1.096470 19 H 3.320113 5.089417 4.397609 4.208493 3.258497 20 H 4.208778 4.398070 5.090069 3.321209 3.258482 21 H 3.689879 5.393815 5.393877 3.689669 1.098477 22 O 2.292731 4.577446 3.959249 3.260696 1.456864 23 O 3.261226 3.959427 4.577853 2.293246 1.456861 16 17 18 19 20 16 C 0.000000 17 C 1.345396 0.000000 18 H 3.044714 3.044723 0.000000 19 H 1.068076 2.245821 3.959843 0.000000 20 H 2.245820 1.068077 3.959885 2.900947 0.000000 21 H 2.945045 2.945021 1.862616 3.835670 3.835591 22 O 1.406991 2.262289 2.084075 2.069122 3.323875 23 O 2.262297 1.406994 2.084065 3.323883 2.069122 21 22 23 21 H 0.000000 22 O 2.082769 0.000000 23 O 2.082775 2.332654 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990573 1.0036030 0.9502157 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8577528915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462753086225E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.18D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.007367279 -0.000669335 0.004039238 2 1 -0.001142016 -0.000079903 0.000661542 3 6 -0.000975777 -0.000098034 0.000084843 4 1 0.000026585 0.000010924 -0.000071657 5 6 -0.000973555 0.000098928 0.000082162 6 1 0.000026837 -0.000010899 -0.000071909 7 6 -0.007360120 0.000668939 0.004033261 8 1 -0.001140957 0.000079819 0.000660911 9 6 -0.002345560 0.000025562 0.001164713 10 6 -0.002347204 -0.000025897 0.001168013 11 1 -0.000131688 -0.000054624 -0.000456770 12 1 0.000314526 -0.000010663 0.000357601 13 1 0.000314484 0.000011877 0.000356818 14 1 -0.000131670 0.000053480 -0.000456828 15 6 0.001768993 0.000001207 0.000386477 16 6 0.006503580 -0.000036059 -0.004457716 17 6 0.006504053 0.000033427 -0.004458494 18 1 -0.000030899 -0.000000136 0.000000643 19 1 0.000476931 0.000000082 -0.000308358 20 1 0.000476495 -0.000000257 -0.000307984 21 1 0.000200622 0.000000386 0.000208896 22 8 0.003664927 -0.000126631 -0.001305011 23 8 0.003668695 0.000127807 -0.001310393 ------------------------------------------------------------------- Cartesian Forces: Max 0.007367279 RMS 0.002155921 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003644586 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12280 # 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 -1.376952 -1.416433 0.264289 2 1 0 -1.269029 -2.499406 0.222668 3 6 0 -2.054751 -0.731580 -0.672179 4 1 0 -2.569563 -1.225968 -1.491992 5 6 0 -2.055547 0.729213 -0.673389 6 1 0 -2.570992 1.221676 -1.493964 7 6 0 -1.378416 1.416375 0.261870 8 1 0 -1.271719 2.499397 0.218425 9 6 0 -0.761965 0.772723 1.468464 10 6 0 -0.761424 -0.770069 1.469908 11 1 0 0.274629 1.153106 1.592045 12 1 0 -1.318429 -1.130043 2.362060 13 1 0 -1.318827 1.133972 2.360184 14 1 0 0.275375 -1.149482 1.594656 15 6 0 2.382678 0.000763 0.394261 16 6 0 0.845991 0.671786 -1.162716 17 6 0 0.846365 -0.673432 -1.161705 18 1 0 2.210147 0.001559 1.477067 19 1 0 0.360160 1.449066 -1.710922 20 1 0 0.361057 -1.451804 -1.708823 21 1 0 3.432822 0.000776 0.071930 22 8 0 1.725239 1.166309 -0.181790 23 8 0 1.725811 -1.165999 -0.179969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089132 0.000000 3 C 1.343655 2.131507 0.000000 4 H 2.131460 2.500619 1.086988 0.000000 5 C 2.437936 3.441731 1.460794 2.181068 0.000000 6 H 3.387744 4.299812 2.181065 2.447645 1.086990 7 C 2.832810 3.917505 2.437947 3.387748 1.343654 8 H 3.917513 4.998805 3.441733 4.299799 2.131495 9 C 2.573063 3.537789 2.918318 4.003308 2.502555 10 C 1.500059 2.191775 2.502541 3.500008 2.918274 11 H 3.330644 4.195106 3.755631 4.822936 3.277438 12 H 2.118039 2.540590 3.147626 4.053178 3.635124 13 H 3.301624 4.215791 3.635533 4.687528 3.147880 14 H 2.138065 2.467758 3.277602 4.198442 3.755892 15 C 4.019969 4.428911 4.622164 5.439440 4.622592 16 C 3.367266 4.055743 3.259504 3.921212 2.943071 17 C 2.743838 3.118583 2.942701 3.476054 3.259902 18 H 4.043366 4.464639 4.831781 5.759146 4.832193 19 H 3.889743 4.688651 3.415552 3.973287 2.725858 20 H 2.629657 2.735929 2.725707 2.947296 3.415982 21 H 5.017909 5.327385 5.586010 6.322926 5.586441 22 O 4.061174 4.750441 4.258027 5.087725 3.837586 23 O 3.144395 3.302901 3.837140 4.491686 4.258399 6 7 8 9 10 6 H 0.000000 7 C 2.131454 0.000000 8 H 2.500591 1.089132 0.000000 9 C 3.500017 1.500057 2.191768 0.000000 10 C 4.003263 2.573047 3.537798 1.542793 0.000000 11 H 4.198299 2.138045 2.467898 1.111076 2.187904 12 H 4.687048 3.301309 4.215469 2.174554 1.111653 13 H 4.053402 2.118071 2.540420 1.111648 2.174549 14 H 4.823253 3.330911 4.195453 2.187892 1.111067 15 C 5.440116 4.020860 4.430429 3.411540 3.411242 16 C 3.476763 2.744421 3.119681 3.085258 3.404914 17 C 3.921755 3.368013 4.056831 3.405272 3.085402 18 H 5.759774 4.044279 4.466179 3.070539 3.070129 19 H 2.947953 2.629757 2.736531 3.438764 4.037348 20 H 3.973735 3.890482 4.689588 4.037927 3.439339 21 H 6.323639 5.018767 5.328909 4.488034 4.487788 22 O 4.492490 3.145162 3.304399 3.010719 3.558252 23 O 5.088231 4.062032 4.751740 3.558792 3.010846 11 12 13 14 15 11 H 0.000000 12 H 2.888516 0.000000 13 H 1.769041 2.264016 0.000000 14 H 2.302590 1.769039 2.888196 0.000000 15 C 2.684483 4.341560 4.341676 2.684164 0.000000 16 C 2.854266 4.511690 4.160635 3.353464 2.288199 17 C 3.353545 4.160739 4.512036 2.854851 2.288193 18 H 2.255107 3.809801 3.809975 2.254343 1.096465 19 H 3.317303 5.104766 4.414995 4.205530 3.258827 20 H 4.205801 4.415461 5.105396 3.318390 3.258814 21 H 3.689553 5.394241 5.394294 3.689344 1.098500 22 O 2.291492 4.583483 3.965982 3.258950 1.456900 23 O 3.259480 3.966182 4.583892 2.292014 1.456897 16 17 18 19 20 16 C 0.000000 17 C 1.345218 0.000000 18 H 3.046076 3.046084 0.000000 19 H 1.068048 2.245669 3.959924 0.000000 20 H 2.245669 1.068048 3.959962 2.900871 0.000000 21 H 2.943859 2.943836 1.862618 3.836322 3.836250 22 O 1.407071 2.262145 2.084126 2.069212 3.323754 23 O 2.262152 1.407073 2.084116 3.323761 2.069211 21 22 23 21 H 0.000000 22 O 2.082950 0.000000 23 O 2.082955 2.332309 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939504 0.9960363 0.9444952 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3592405076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476302788704E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.006583195 -0.000488912 0.003564247 2 1 -0.001016558 -0.000048717 0.000583711 3 6 -0.000986156 -0.000078646 0.000129096 4 1 0.000012311 0.000007513 -0.000055601 5 6 -0.000984012 0.000079386 0.000126673 6 1 0.000012589 -0.000007495 -0.000055858 7 6 -0.006577038 0.000488686 0.003559379 8 1 -0.001015597 0.000048673 0.000583185 9 6 -0.002287918 0.000021402 0.001108834 10 6 -0.002289486 -0.000021682 0.001111626 11 1 -0.000144786 -0.000048961 -0.000389952 12 1 0.000252689 -0.000010396 0.000306800 13 1 0.000252707 0.000011437 0.000306153 14 1 -0.000144801 0.000047928 -0.000389969 15 6 0.001673461 0.000001082 0.000324080 16 6 0.005782725 -0.000025753 -0.003832429 17 6 0.005782765 0.000023611 -0.003832709 18 1 -0.000042218 -0.000000126 -0.000006755 19 1 0.000443864 -0.000000642 -0.000283882 20 1 0.000443460 0.000000488 -0.000283538 21 1 0.000191112 0.000000363 0.000207098 22 8 0.003610280 -0.000098892 -0.001387755 23 8 0.003613802 0.000099654 -0.001392433 ------------------------------------------------------------------- Cartesian Forces: Max 0.006583195 RMS 0.001943316 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003887046 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38050 # 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 -1.391916 -1.417421 0.272395 2 1 0 -1.296288 -2.501834 0.238303 3 6 0 -2.057204 -0.731687 -0.671892 4 1 0 -2.569472 -1.225819 -1.493503 5 6 0 -2.057995 0.729322 -0.673107 6 1 0 -2.570893 1.221528 -1.495482 7 6 0 -1.393367 1.417363 0.269966 8 1 0 -1.298954 2.501822 0.234044 9 6 0 -0.767422 0.772710 1.471023 10 6 0 -0.766885 -0.770056 1.472473 11 1 0 0.271311 1.152052 1.581884 12 1 0 -1.312550 -1.130622 2.371090 13 1 0 -1.312946 1.134580 2.369196 14 1 0 0.272057 -1.148455 1.584495 15 6 0 2.386607 0.000766 0.394980 16 6 0 0.859129 0.671711 -1.171305 17 6 0 0.859503 -0.673362 -1.170294 18 1 0 2.208784 0.001556 1.476935 19 1 0 0.372266 1.449001 -1.718545 20 1 0 0.373152 -1.451743 -1.716437 21 1 0 3.438331 0.000786 0.077792 22 8 0 1.731718 1.166166 -0.184343 23 8 0 1.732296 -1.165855 -0.182530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089154 0.000000 3 C 1.343324 2.130931 0.000000 4 H 2.131138 2.499672 1.087028 0.000000 5 C 2.438471 3.442562 1.461010 2.181109 0.000000 6 H 3.388131 4.300471 2.181107 2.447349 1.087029 7 C 2.834785 3.920526 2.438481 3.388135 1.343323 8 H 3.920533 5.003658 3.442564 4.300459 2.130921 9 C 2.573592 3.538635 2.918705 4.003739 2.502949 10 C 1.499977 2.191460 2.502938 3.500579 2.918666 11 H 3.329156 4.196839 3.748328 4.814803 3.269457 12 H 2.119687 2.535600 3.158069 4.064972 3.644477 13 H 3.303864 4.214794 3.644871 4.697955 3.158312 14 H 2.136061 2.470541 3.269623 4.189791 3.748594 15 C 4.037761 4.455476 4.628408 5.443675 4.628833 16 C 3.393516 4.087077 3.274742 3.931888 2.959921 17 C 2.775583 3.158304 2.959558 3.488201 3.275135 18 H 4.053326 4.481819 4.832572 5.758618 4.832983 19 H 3.910570 4.714066 3.428295 3.982353 2.741724 20 H 2.659342 2.776820 2.741567 2.959693 3.428711 21 H 5.037903 5.357750 5.594591 6.329868 5.595017 22 O 4.079292 4.775109 4.265616 5.092714 3.845991 23 O 3.167167 3.336804 3.845555 4.497495 4.265990 6 7 8 9 10 6 H 0.000000 7 C 2.131132 0.000000 8 H 2.499649 1.089154 0.000000 9 C 3.500586 1.499974 2.191454 0.000000 10 C 4.003700 2.573578 3.538642 1.542767 0.000000 11 H 4.189646 2.136041 2.470684 1.111375 2.187309 12 H 4.697491 3.303555 4.214475 2.174846 1.111427 13 H 4.065185 2.119717 2.535432 1.111422 2.174841 14 H 4.815127 3.329421 4.197180 2.187297 1.111366 15 C 5.444347 4.038636 4.456965 3.420769 3.420478 16 C 3.488902 2.776148 3.159372 3.104475 3.422305 17 C 3.932425 3.394245 4.088140 3.422654 3.104626 18 H 5.759245 4.054229 4.483339 3.074494 3.074087 19 H 2.960353 2.659443 2.777411 3.453925 4.050244 20 H 3.982789 3.911285 4.714975 4.050803 3.454493 21 H 6.330575 5.038743 5.359241 4.497256 4.497018 22 O 4.498290 3.167910 3.338263 3.023367 3.568895 23 O 5.093219 4.080139 4.776386 3.569434 3.023507 11 12 13 14 15 11 H 0.000000 12 H 2.888263 0.000000 13 H 1.769190 2.265202 0.000000 14 H 2.300509 1.769188 2.887947 0.000000 15 C 2.684898 4.343824 4.343932 2.684581 0.000000 16 C 2.855925 4.529145 4.179390 3.354414 2.288363 17 C 3.354488 4.179509 4.529478 2.856513 2.288357 18 H 2.255761 3.805408 3.805582 2.254996 1.096470 19 H 3.315298 5.120368 4.432654 4.203201 3.259132 20 H 4.203456 4.433123 5.120975 3.316377 3.259120 21 H 3.690220 5.395384 5.395428 3.690014 1.098513 22 O 2.291844 4.590538 3.973857 3.258354 1.456932 23 O 3.258884 3.974079 4.590948 2.292374 1.456930 16 17 18 19 20 16 C 0.000000 17 C 1.345073 0.000000 18 H 3.046941 3.046948 0.000000 19 H 1.068029 2.245529 3.959669 0.000000 20 H 2.245529 1.068029 3.959702 2.900745 0.000000 21 H 2.943241 2.943221 1.862629 3.837305 3.837241 22 O 1.407121 2.262017 2.084167 2.069270 3.323621 23 O 2.262022 1.407123 2.084157 3.323626 2.069269 21 22 23 21 H 0.000000 22 O 2.083111 0.000000 23 O 2.083116 2.332021 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891299 0.9883188 0.9386007 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8551096677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488447776279E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.005854607 -0.000350413 0.003123041 2 1 -0.000895894 -0.000024560 0.000508936 3 6 -0.001001798 -0.000064198 0.000176322 4 1 -0.000000755 0.000005247 -0.000041520 5 6 -0.000999768 0.000064810 0.000174175 6 1 -0.000000468 -0.000005235 -0.000041770 7 6 -0.005849289 0.000350296 0.003119069 8 1 -0.000895030 0.000024547 0.000508502 9 6 -0.002220919 0.000018735 0.001046730 10 6 -0.002222417 -0.000018976 0.001049091 11 1 -0.000153598 -0.000043752 -0.000327834 12 1 0.000195667 -0.000009710 0.000261550 13 1 0.000195732 0.000010593 0.000261016 14 1 -0.000153638 0.000042829 -0.000327820 15 6 0.001582048 0.000000971 0.000268844 16 6 0.005128259 -0.000018414 -0.003280194 17 6 0.005128070 0.000016694 -0.003280208 18 1 -0.000050186 -0.000000114 -0.000013500 19 1 0.000408144 -0.000001042 -0.000256805 20 1 0.000407777 0.000000909 -0.000256499 21 1 0.000180834 0.000000336 0.000203156 22 8 0.003534320 -0.000073024 -0.001435149 23 8 0.003537517 0.000073471 -0.001439134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854607 RMS 0.001750132 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004082810 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63820 # 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 -1.406753 -1.418203 0.280316 2 1 0 -1.323018 -2.503819 0.253467 3 6 0 -2.059994 -0.731772 -0.671444 4 1 0 -2.569777 -1.225710 -1.494761 5 6 0 -2.060780 0.729409 -0.672664 6 1 0 -2.571188 1.221419 -1.496748 7 6 0 -1.408191 1.418144 0.277877 8 1 0 -1.325660 2.503805 0.249194 9 6 0 -0.773329 0.772694 1.473716 10 6 0 -0.772796 -0.770041 1.475171 11 1 0 0.267309 1.151012 1.572410 12 1 0 -1.307660 -1.131214 2.379745 13 1 0 -1.308053 1.135199 2.377834 14 1 0 0.268054 -1.147442 1.575023 15 6 0 2.390758 0.000768 0.395643 16 6 0 0.872141 0.671650 -1.179507 17 6 0 0.872514 -0.673305 -1.178496 18 1 0 2.207052 0.001553 1.476629 19 1 0 0.384644 1.448920 -1.726189 20 1 0 0.385519 -1.451666 -1.724072 21 1 0 3.444196 0.000796 0.084173 22 8 0 1.738783 1.166054 -0.187263 23 8 0 1.739367 -1.165742 -0.185457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089172 0.000000 3 C 1.343040 2.130433 0.000000 4 H 2.130862 2.498854 1.087062 0.000000 5 C 2.438884 3.443221 1.461181 2.181149 0.000000 6 H 3.388431 4.300997 2.181147 2.447130 1.087063 7 C 2.836348 3.922964 2.438892 3.388434 1.343040 8 H 3.922970 5.007627 3.443222 4.300986 2.130424 9 C 2.573997 3.539308 2.919013 4.004085 2.503267 10 C 1.499898 2.191185 2.503258 3.501038 2.918980 11 H 3.327590 4.198397 3.741135 4.806807 3.261610 12 H 2.121269 2.530877 3.167856 4.075986 3.653259 13 H 3.305932 4.213741 3.653641 4.707741 3.168091 14 H 2.134141 2.473414 3.261779 4.181265 3.741407 15 C 4.055598 4.481664 4.635136 5.448374 4.635557 16 C 3.419346 4.117735 3.290157 3.942861 2.976953 17 C 2.806789 3.197134 2.976596 3.500648 3.290544 18 H 4.062815 4.498268 4.833184 5.757901 4.833593 19 H 3.931356 4.739124 3.441535 3.991967 2.758208 20 H 2.689039 2.817230 2.758044 2.972778 3.441936 21 H 5.058037 5.387772 5.603902 6.337603 5.604323 22 O 4.097732 4.799670 4.273977 5.098408 3.855250 23 O 3.190416 3.370654 3.854823 4.504064 4.274351 6 7 8 9 10 6 H 0.000000 7 C 2.130858 0.000000 8 H 2.498833 1.089171 0.000000 9 C 3.501043 1.499895 2.191180 0.000000 10 C 4.004051 2.573984 3.539314 1.542736 0.000000 11 H 4.181118 2.134121 2.473560 1.111661 2.186714 12 H 4.707290 3.305629 4.213423 2.175147 1.111206 13 H 4.076191 2.121298 2.530712 1.111202 2.175142 14 H 4.807138 3.327855 4.198732 2.186702 1.111652 15 C 5.449040 4.056456 4.483125 3.430679 3.430394 16 C 3.501343 2.807336 3.198173 3.123679 3.439710 17 C 3.943393 3.420058 4.118773 3.440049 3.123836 18 H 5.758526 4.063708 4.499769 3.078529 3.078125 19 H 2.973439 2.689142 2.817811 3.469521 4.063516 20 H 3.992389 3.932048 4.740007 4.064056 3.470081 21 H 6.338302 5.058859 5.389231 4.507124 4.506893 22 O 4.504849 3.191136 3.372074 3.037151 3.580527 23 O 5.098912 4.098569 4.800926 3.581065 3.037306 11 12 13 14 15 11 H 0.000000 12 H 2.888057 0.000000 13 H 1.769384 2.266414 0.000000 14 H 2.298456 1.769383 2.887744 0.000000 15 C 2.686425 4.346992 4.347093 2.686112 0.000000 16 C 2.858086 4.546441 4.197952 3.355809 2.288532 17 C 3.355873 4.198085 4.546761 2.858679 2.288526 18 H 2.256776 3.801576 3.801748 2.256011 1.096486 19 H 3.314102 5.136115 4.450466 4.201511 3.259419 20 H 4.201749 4.450939 5.136700 3.315174 3.259408 21 H 3.691945 5.397335 5.397371 3.691742 1.098519 22 O 2.293886 4.598672 3.982949 3.258981 1.456963 23 O 3.259509 3.983193 4.599082 2.294425 1.456960 16 17 18 19 20 16 C 0.000000 17 C 1.344955 0.000000 18 H 3.047307 3.047313 0.000000 19 H 1.068019 2.245400 3.959052 0.000000 20 H 2.245400 1.068019 3.959081 2.900587 0.000000 21 H 2.943196 2.943177 1.862648 3.838663 3.838607 22 O 1.407144 2.261903 2.084197 2.069300 3.323486 23 O 2.261907 1.407144 2.084188 3.323490 2.069298 21 22 23 21 H 0.000000 22 O 2.083251 0.000000 23 O 2.083255 2.331796 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845982 0.9804530 0.9325221 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3449512585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000266 0.000000 0.000193 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499310218803E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.005180343 -0.000246094 0.002715643 2 1 -0.000781720 -0.000006846 0.000438376 3 6 -0.001021645 -0.000053049 0.000222734 4 1 -0.000013121 0.000003774 -0.000029036 5 6 -0.001019749 0.000053554 0.000220853 6 1 -0.000012842 -0.000003763 -0.000029266 7 6 -0.005175750 0.000246047 0.002712400 8 1 -0.000780950 0.000006855 0.000438019 9 6 -0.002143552 0.000016907 0.000979879 10 6 -0.002144995 -0.000017127 0.000981883 11 1 -0.000158319 -0.000038928 -0.000270860 12 1 0.000144072 -0.000008822 0.000221652 13 1 0.000144171 0.000009566 0.000221211 14 1 -0.000158379 0.000038110 -0.000270822 15 6 0.001495188 0.000000864 0.000219938 16 6 0.004537324 -0.000013177 -0.002795345 17 6 0.004537031 0.000011813 -0.002795226 18 1 -0.000054793 -0.000000104 -0.000019587 19 1 0.000371408 -0.000001217 -0.000228713 20 1 0.000371088 0.000001105 -0.000228452 21 1 0.000169909 0.000000310 0.000197018 22 8 0.003436571 -0.000050582 -0.001449483 23 8 0.003439397 0.000050805 -0.001452817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005180343 RMS 0.001574817 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004215237 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89589 # 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 -1.421416 -1.418810 0.288008 2 1 0 -1.349022 -2.505400 0.268026 3 6 0 -2.063180 -0.731840 -0.670804 4 1 0 -2.570550 -1.225627 -1.495737 5 6 0 -2.063960 0.729477 -0.672029 6 1 0 -2.571952 1.221336 -1.497733 7 6 0 -1.422841 1.418751 0.285560 8 1 0 -1.351640 2.505385 0.263738 9 6 0 -0.779695 0.772678 1.476530 10 6 0 -0.779166 -0.770026 1.477991 11 1 0 0.262624 1.149984 1.563719 12 1 0 -1.303861 -1.131807 2.387999 13 1 0 -1.304249 1.135818 2.386073 14 1 0 0.263368 -1.146440 1.566335 15 6 0 2.395152 0.000771 0.396244 16 6 0 0.885025 0.671599 -1.187322 17 6 0 0.885398 -0.673258 -1.186310 18 1 0 2.204998 0.001550 1.476141 19 1 0 0.397198 1.448829 -1.733758 20 1 0 0.398062 -1.451578 -1.731631 21 1 0 3.450421 0.000807 0.091048 22 8 0 1.746448 1.165974 -0.190534 23 8 0 1.747038 -1.165661 -0.188735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089183 0.000000 3 C 1.342799 2.130009 0.000000 4 H 2.130628 2.498161 1.087090 0.000000 5 C 2.439195 3.443729 1.461318 2.181183 0.000000 6 H 3.388653 4.301397 2.181182 2.446964 1.087091 7 C 2.837562 3.924884 2.439202 3.388656 1.342798 8 H 3.924890 5.010787 3.443730 4.301388 2.130001 9 C 2.574298 3.539832 2.919238 4.004342 2.503499 10 C 1.499821 2.190953 2.503491 3.501384 2.919210 11 H 3.325978 4.199769 3.734129 4.799029 3.253980 12 H 2.122770 2.526477 3.176919 4.086161 3.661407 13 H 3.307828 4.212671 3.661778 4.716820 3.177147 14 H 2.132323 2.476324 3.254153 4.172966 3.734407 15 C 4.073465 4.507347 4.642417 5.453609 4.642834 16 C 3.444718 4.147569 3.305805 3.954186 2.994227 17 C 2.837402 3.234883 2.993876 3.513465 3.306186 18 H 4.071850 4.513912 4.833692 5.757073 4.834099 19 H 3.951993 4.763649 3.455235 4.002112 2.775254 20 H 2.718551 2.856829 2.775084 2.986530 3.455621 21 H 5.078278 5.417292 5.614000 6.346190 5.614415 22 O 4.116488 4.824023 4.283179 5.104878 3.865433 23 O 3.214105 3.404280 3.865017 4.511476 4.283553 6 7 8 9 10 6 H 0.000000 7 C 2.130624 0.000000 8 H 2.498144 1.089182 0.000000 9 C 3.501388 1.499819 2.190949 0.000000 10 C 4.004314 2.574287 3.539837 1.542704 0.000000 11 H 4.172817 2.132304 2.476471 1.111931 2.186118 12 H 4.716381 3.307530 4.212355 2.175452 1.110993 13 H 4.086359 2.122798 2.526314 1.110989 2.175446 14 H 4.799366 3.326243 4.200099 2.186106 1.111922 15 C 5.454269 4.074309 4.508780 3.441295 3.441017 16 C 3.514151 2.837933 3.235895 3.142867 3.457124 17 C 3.954711 3.445412 4.148583 3.457453 3.143029 18 H 5.757695 4.072734 4.515394 3.082699 3.082299 19 H 2.987191 2.718656 2.857400 3.485427 4.077067 20 H 4.002520 3.952662 4.764506 4.077588 3.485980 21 H 6.346881 5.079083 5.418720 4.517657 4.517433 22 O 4.512251 3.214802 3.405662 3.052078 3.593159 23 O 5.105380 4.117314 4.825258 3.593695 3.052247 11 12 13 14 15 11 H 0.000000 12 H 2.887886 0.000000 13 H 1.769621 2.267626 0.000000 14 H 2.296426 1.769619 2.887576 0.000000 15 C 2.689120 4.351152 4.351244 2.688812 0.000000 16 C 2.860850 4.563597 4.216346 3.357730 2.288706 17 C 3.357784 4.216492 4.563905 2.861447 2.288700 18 H 2.258182 3.798431 3.798600 2.257420 1.096511 19 H 3.313725 5.151909 4.468323 4.200470 3.259694 20 H 4.200691 4.468798 5.152473 3.314790 3.259684 21 H 3.694783 5.400186 5.400211 3.694585 1.098516 22 O 2.297693 4.607930 3.993315 3.260885 1.456991 23 O 3.261409 3.993581 4.608340 2.298242 1.456989 16 17 18 19 20 16 C 0.000000 17 C 1.344857 0.000000 18 H 3.047183 3.047188 0.000000 19 H 1.068014 2.245282 3.958056 0.000000 20 H 2.245282 1.068014 3.958081 2.900408 0.000000 21 H 2.943713 2.943697 1.862676 3.840424 3.840375 22 O 1.407139 2.261802 2.084216 2.069305 3.323357 23 O 2.261806 1.407139 2.084207 3.323360 2.069303 21 22 23 21 H 0.000000 22 O 2.083369 0.000000 23 O 2.083373 2.331636 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803588 0.9724434 0.9262521 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8284916472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509006872966E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.004559502 -0.000169064 0.002342110 2 1 -0.000675270 0.000005193 0.000372895 3 6 -0.001044090 -0.000044007 0.000265141 4 1 -0.000024998 0.000002826 -0.000017966 5 6 -0.001042370 0.000044420 0.000263517 6 1 -0.000024734 -0.000002815 -0.000018171 7 6 -0.004555516 0.000169050 0.002339455 8 1 -0.000674590 -0.000005167 0.000372603 9 6 -0.002055128 0.000015410 0.000909392 10 6 -0.002056514 -0.000015627 0.000911101 11 1 -0.000159253 -0.000034397 -0.000219365 12 1 0.000098348 -0.000007863 0.000186798 13 1 0.000098474 0.000008483 0.000186433 14 1 -0.000159326 0.000033681 -0.000219309 15 6 0.001413085 0.000000773 0.000176432 16 6 0.004006287 -0.000009400 -0.002371673 17 6 0.004005980 0.000008336 -0.002371504 18 1 -0.000056145 -0.000000095 -0.000024986 19 1 0.000334917 -0.000001244 -0.000200812 20 1 0.000334645 0.000001150 -0.000200597 21 1 0.000158491 0.000000282 0.000188680 22 8 0.003317386 -0.000032288 -0.001433710 23 8 0.003319824 0.000032362 -0.001436465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559502 RMS 0.001415797 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004269445 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15358 # 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 -1.435855 -1.419271 0.295427 2 1 0 -1.374111 -2.506622 0.281850 3 6 0 -2.066828 -0.731893 -0.669945 4 1 0 -2.571883 -1.225561 -1.496401 5 6 0 -2.067602 0.729532 -0.671175 6 1 0 -2.573275 1.221270 -1.498404 7 6 0 -1.437268 1.419213 0.292970 8 1 0 -1.376706 2.506605 0.277549 9 6 0 -0.786518 0.772663 1.479451 10 6 0 -0.785994 -0.770011 1.480917 11 1 0 0.257273 1.148969 1.555898 12 1 0 -1.301238 -1.132390 2.395829 13 1 0 -1.301620 1.136425 2.393889 14 1 0 0.258013 -1.145452 1.558518 15 6 0 2.399811 0.000773 0.396778 16 6 0 0.897781 0.671557 -1.194744 17 6 0 0.898153 -0.673219 -1.193732 18 1 0 2.202691 0.001546 1.475460 19 1 0 0.409844 1.448733 -1.741160 20 1 0 0.410698 -1.451486 -1.739026 21 1 0 3.457007 0.000818 0.098367 22 8 0 1.754715 1.165925 -0.194132 23 8 0 1.755311 -1.165612 -0.192340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089187 0.000000 3 C 1.342594 2.129656 0.000000 4 H 2.130430 2.497590 1.087115 0.000000 5 C 2.439422 3.444108 1.461426 2.181212 0.000000 6 H 3.388807 4.301684 2.181211 2.446832 1.087116 7 C 2.838485 3.926359 2.439428 3.388810 1.342593 8 H 3.926363 5.013230 3.444109 4.301676 2.129649 9 C 2.574515 3.540230 2.919381 4.004513 2.503643 10 C 1.499748 2.190767 2.503637 3.501621 2.919357 11 H 3.324354 4.200948 3.727394 4.791560 3.246663 12 H 2.124173 2.522446 3.185200 4.095446 3.668866 13 H 3.309553 4.211621 3.669228 4.725135 3.185421 14 H 2.130626 2.479213 3.246839 4.165004 3.727677 15 C 4.091349 4.532409 4.650329 5.459466 4.650741 16 C 3.469587 4.176440 3.321745 3.965933 3.011807 17 C 2.867365 3.271375 3.011462 3.526732 3.322119 18 H 4.080468 4.528701 4.834200 5.756241 4.834605 19 H 3.972373 4.787474 3.469371 4.012787 2.792822 20 H 2.747689 2.895306 2.792648 3.000950 3.469743 21 H 5.098587 5.446158 5.624937 6.355692 5.625347 22 O 4.135535 4.848063 4.293285 5.112197 3.876611 23 O 3.238179 3.437506 3.876205 4.519821 4.293660 6 7 8 9 10 6 H 0.000000 7 C 2.130427 0.000000 8 H 2.497574 1.089187 0.000000 9 C 3.501624 1.499746 2.190763 0.000000 10 C 4.004489 2.574505 3.540233 1.542675 0.000000 11 H 4.164852 2.130607 2.479362 1.112182 2.185524 12 H 4.724706 3.309259 4.211305 2.175755 1.110791 13 H 4.095638 2.124200 2.522286 1.110787 2.175749 14 H 4.791904 3.324619 4.201274 2.185512 1.112173 15 C 5.460120 4.092178 4.533816 3.452635 3.452365 16 C 3.527411 2.867880 3.272360 3.162026 3.474534 17 C 3.966450 3.470266 4.177431 3.474852 3.162193 18 H 5.756861 4.081343 4.530164 3.087071 3.086677 19 H 3.001611 2.747796 2.895866 3.501527 4.090799 20 H 4.013181 3.973021 4.788306 4.091303 3.502072 21 H 6.356374 5.099377 5.447555 4.528868 4.528652 22 O 4.520585 3.238855 3.438852 3.068127 3.606778 23 O 5.112697 4.136352 4.849279 3.607311 3.068309 11 12 13 14 15 11 H 0.000000 12 H 2.887739 0.000000 13 H 1.769896 2.268815 0.000000 14 H 2.294422 1.769894 2.887431 0.000000 15 C 2.693025 4.356377 4.356460 2.692725 0.000000 16 C 2.864299 4.580625 4.234590 3.360250 2.288884 17 C 3.360292 4.234749 4.580920 2.864901 2.288879 18 H 2.260023 3.796104 3.796268 2.259264 1.096545 19 H 3.314171 5.167657 4.486120 4.200086 3.259960 20 H 4.200289 4.486599 5.168200 3.315232 3.259951 21 H 3.698777 5.404016 5.404031 3.698586 1.098505 22 O 2.303308 4.618333 4.004985 3.264102 1.457018 23 O 3.264620 4.005273 4.618742 2.303868 1.457016 16 17 18 19 20 16 C 0.000000 17 C 1.344777 0.000000 18 H 3.046587 3.046590 0.000000 19 H 1.068015 2.245174 3.956677 0.000000 20 H 2.245173 1.068015 3.956698 2.900220 0.000000 21 H 2.944769 2.944755 1.862711 3.842593 3.842551 22 O 1.407110 2.261714 2.084226 2.069288 3.323238 23 O 2.261717 1.407110 2.084218 3.323241 2.069286 21 22 23 21 H 0.000000 22 O 2.083465 0.000000 23 O 2.083468 2.331537 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764169 0.9642979 0.9197874 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3056525697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000326 0.000000 0.000208 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517648124109E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.003991387 -0.000113383 0.002002464 2 1 -0.000577421 0.000012446 0.000313099 3 6 -0.001067037 -0.000036286 0.000301085 4 1 -0.000036369 0.000002200 -0.000008239 5 6 -0.001065504 0.000036621 0.000299711 6 1 -0.000036131 -0.000002191 -0.000008417 7 6 -0.003987927 0.000113386 0.002000278 8 1 -0.000576828 -0.000012413 0.000312860 9 6 -0.001955499 0.000013944 0.000836111 10 6 -0.001956844 -0.000014165 0.000837583 11 1 -0.000156807 -0.000030094 -0.000173606 12 1 0.000058793 -0.000006900 0.000156602 13 1 0.000058939 0.000007414 0.000156300 14 1 -0.000156894 0.000029468 -0.000173535 15 6 0.001335814 0.000000677 0.000137428 16 6 0.003530964 -0.000006663 -0.002002863 17 6 0.003530689 0.000005853 -0.002002709 18 1 -0.000054450 -0.000000086 -0.000029648 19 1 0.000299610 -0.000001170 -0.000173977 20 1 0.000299388 0.000001097 -0.000173804 21 1 0.000146783 0.000000256 0.000178219 22 8 0.003178023 -0.000018240 -0.001391357 23 8 0.003180093 0.000018226 -0.001393588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991387 RMS 0.001271554 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004236051 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41127 # 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 -1.450019 -1.419614 0.302528 2 1 0 -1.398112 -2.507536 0.294825 3 6 0 -2.071002 -0.731935 -0.668848 4 1 0 -2.573876 -1.225506 -1.496719 5 6 0 -2.071771 0.729575 -0.670082 6 1 0 -2.575258 1.221215 -1.498730 7 6 0 -1.451420 1.419556 0.300063 8 1 0 -1.400683 2.507518 0.290512 9 6 0 -0.793784 0.772651 1.482458 10 6 0 -0.793265 -0.770000 1.483929 11 1 0 0.251284 1.147972 1.549016 12 1 0 -1.299848 -1.132951 2.403211 13 1 0 -1.300223 1.137009 2.401258 14 1 0 0.252021 -1.144480 1.551640 15 6 0 2.404759 0.000776 0.397235 16 6 0 0.910407 0.671523 -1.201771 17 6 0 0.910777 -0.673188 -1.200758 18 1 0 2.200226 0.001543 1.474578 19 1 0 0.422507 1.448637 -1.748316 20 1 0 0.423352 -1.451392 -1.746174 21 1 0 3.463951 0.000829 0.106058 22 8 0 1.763577 1.165904 -0.198025 23 8 0 1.764178 -1.165591 -0.196239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089186 0.000000 3 C 1.342420 2.129367 0.000000 4 H 2.130263 2.497129 1.087136 0.000000 5 C 2.439582 3.444379 1.461511 2.181234 0.000000 6 H 3.388904 4.301871 2.181233 2.446723 1.087137 7 C 2.839172 3.927457 2.439587 3.388907 1.342420 8 H 3.927460 5.015056 3.444380 4.301865 2.129361 9 C 2.574666 3.540523 2.919448 4.004604 2.503703 10 C 1.499678 2.190625 2.503699 3.501760 2.919429 11 H 3.322750 4.201932 3.721019 4.784499 3.239758 12 H 2.125464 2.518815 3.192653 4.103799 3.675595 13 H 3.311107 4.210623 3.675949 4.732641 3.192869 14 H 2.129066 2.482024 3.239937 4.157493 3.721308 15 C 4.109233 4.556747 4.658952 5.466044 4.659360 16 C 3.493906 4.204221 3.338038 3.978183 3.029760 17 C 2.896616 3.306444 3.029420 3.540544 3.338406 18 H 4.088727 4.542613 4.834838 5.755546 4.835241 19 H 3.992390 4.810445 3.483925 4.024009 2.810882 20 H 2.776276 2.932379 2.810703 3.016061 3.484283 21 H 5.118922 5.474229 5.636766 6.366172 5.637169 22 O 4.154835 4.871687 4.304354 5.120443 3.888844 23 O 3.262570 3.470163 3.888447 4.529188 4.304728 6 7 8 9 10 6 H 0.000000 7 C 2.130260 0.000000 8 H 2.497116 1.089186 0.000000 9 C 3.501762 1.499676 2.190621 0.000000 10 C 4.004583 2.574657 3.540525 1.542652 0.000000 11 H 4.157338 2.129047 2.482175 1.112414 2.184934 12 H 4.732221 3.310815 4.210306 2.176053 1.110603 13 H 4.103987 2.125491 2.518657 1.110599 2.176047 14 H 4.784848 3.323016 4.202256 2.184922 1.112404 15 C 5.466692 4.110048 4.558128 3.464705 3.464443 16 C 3.541215 2.897117 3.307404 3.181129 3.491915 17 C 3.978692 3.494569 4.205190 3.492224 3.181302 18 H 5.756162 4.089592 4.544058 3.091726 3.091336 19 H 3.016721 2.776383 2.932928 3.517701 4.104615 20 H 4.024390 3.993019 4.811253 4.105101 3.518241 21 H 6.366846 5.119697 5.475598 4.540759 4.540551 22 O 4.529942 3.263224 3.471475 3.085250 3.621344 23 O 5.120940 4.155643 4.872884 3.621875 3.085445 11 12 13 14 15 11 H 0.000000 12 H 2.887607 0.000000 13 H 1.770201 2.269961 0.000000 14 H 2.292453 1.770199 2.887300 0.000000 15 C 2.698169 4.362728 4.362801 2.697878 0.000000 16 C 2.868497 4.597527 4.252691 3.363423 2.289064 17 C 3.363452 4.252863 4.597809 2.869107 2.289059 18 H 2.262347 3.794728 3.794886 2.261595 1.096587 19 H 3.315436 5.183270 4.503762 4.200361 3.260217 20 H 4.200545 4.504245 5.183794 3.316493 3.260210 21 H 3.703956 5.408896 5.408900 3.703773 1.098486 22 O 2.310737 4.629874 4.017957 3.268639 1.457042 23 O 3.269149 4.018266 4.630282 2.311308 1.457041 16 17 18 19 20 16 C 0.000000 17 C 1.344711 0.000000 18 H 3.045546 3.045548 0.000000 19 H 1.068019 2.245076 3.954923 0.000000 20 H 2.245076 1.068019 3.954940 2.900030 0.000000 21 H 2.946326 2.946314 1.862753 3.845157 3.845121 22 O 1.407060 2.261636 2.084226 2.069253 3.323132 23 O 2.261639 1.407059 2.084219 3.323133 2.069250 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083542 2.331496 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727792 0.9560275 0.9131289 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7766028608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000355 0.000000 0.000216 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525337430125E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.00D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.003475421 -0.000074134 0.001696553 2 1 -0.000488776 0.000015866 0.000259387 3 6 -0.001088010 -0.000029406 0.000328915 4 1 -0.000047082 0.000001765 0.000000160 5 6 -0.001086669 0.000029672 0.000327766 6 1 -0.000046875 -0.000001757 0.000000011 7 6 -0.003472423 0.000074136 0.001694750 8 1 -0.000488262 -0.000015830 0.000259190 9 6 -0.001845225 0.000012344 0.000760745 10 6 -0.001846537 -0.000012574 0.000762023 11 1 -0.000151481 -0.000025985 -0.000133757 12 1 0.000025566 -0.000005974 0.000130627 13 1 0.000025728 0.000006397 0.000130376 14 1 -0.000151577 0.000025443 -0.000133671 15 6 0.001263389 0.000000595 0.000102134 16 6 0.003106869 -0.000004659 -0.001682770 17 6 0.003106655 0.000004066 -0.001682657 18 1 -0.000050025 -0.000000079 -0.000033489 19 1 0.000266159 -0.000001041 -0.000148817 20 1 0.000265985 0.000000985 -0.000148687 21 1 0.000135047 0.000000231 0.000165794 22 8 0.003020624 -0.000008143 -0.001326399 23 8 0.003022342 0.000008083 -0.001328185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475421 RMS 0.001140685 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004114537 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.66895 # 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 -1.463861 -1.419863 0.309267 2 1 0 -1.420873 -2.508192 0.306853 3 6 0 -2.075769 -0.731968 -0.667496 4 1 0 -2.576631 -1.225458 -1.496659 5 6 0 -2.076532 0.729609 -0.668734 6 1 0 -2.578003 1.221168 -1.498677 7 6 0 -1.465249 1.419805 0.306796 8 1 0 -1.423422 2.508173 0.302529 9 6 0 -0.801464 0.772641 1.485523 10 6 0 -0.800950 -0.769992 1.486999 11 1 0 0.244704 1.146999 1.543116 12 1 0 -1.299721 -1.133482 2.410125 13 1 0 -1.300087 1.137561 2.408159 14 1 0 0.245436 -1.143532 1.545746 15 6 0 2.410026 0.000778 0.397602 16 6 0 0.922899 0.671495 -1.208395 17 6 0 0.923269 -0.673161 -1.207382 18 1 0 2.197726 0.001540 1.473491 19 1 0 0.435120 1.448543 -1.755154 20 1 0 0.435957 -1.451300 -1.753006 21 1 0 3.471248 0.000840 0.114019 22 8 0 1.773012 1.165907 -0.202169 23 8 0 1.773618 -1.165595 -0.200388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089180 0.000000 3 C 1.342273 2.129134 0.000000 4 H 2.130122 2.496765 1.087156 0.000000 5 C 2.439689 3.444562 1.461578 2.181249 0.000000 6 H 3.388956 4.301977 2.181248 2.446627 1.087156 7 C 2.839670 3.928247 2.439694 3.388958 1.342272 8 H 3.928250 5.016367 3.444563 4.301972 2.129129 9 C 2.574767 3.540734 2.919451 4.004626 2.503692 10 C 1.499612 2.190522 2.503688 3.501815 2.919434 11 H 3.321198 4.202727 3.715093 4.777941 3.233362 12 H 2.126631 2.515602 3.199252 4.111194 3.681564 13 H 3.312490 4.209701 3.681912 4.739307 3.199463 14 H 2.127659 2.484701 3.233545 4.150542 3.715388 15 C 4.127108 4.580278 4.668372 5.473447 4.668775 16 C 3.517627 4.230798 3.354741 3.991020 3.048146 17 C 2.925094 3.339947 3.047812 3.554998 3.355102 18 H 4.096709 4.555662 4.835764 5.755155 4.836165 19 H 4.011947 4.832425 3.498884 4.035808 2.829411 20 H 2.804152 2.967804 2.829229 3.031898 3.499230 21 H 5.139243 5.501389 5.649528 6.377690 5.649926 22 O 4.174340 4.894794 4.316430 5.129690 3.902182 23 O 3.287198 3.502090 3.901794 4.539666 4.316804 6 7 8 9 10 6 H 0.000000 7 C 2.130120 0.000000 8 H 2.496754 1.089179 0.000000 9 C 3.501816 1.499610 2.190520 0.000000 10 C 4.004609 2.574759 3.540735 1.542634 0.000000 11 H 4.150384 2.127640 2.484853 1.112622 2.184352 12 H 4.738894 3.312200 4.209384 2.176340 1.110431 13 H 4.111378 2.126657 2.515446 1.110427 2.176334 14 H 4.778297 3.321466 4.203049 2.184341 1.112613 15 C 5.474090 4.127909 4.581636 3.477500 3.477246 16 C 3.555661 2.925581 3.340883 3.200133 3.509229 17 C 3.991521 3.518275 4.231746 3.509528 3.200312 18 H 5.755768 4.097565 4.557091 3.096754 3.096370 19 H 3.032555 2.804258 2.968342 3.533832 4.118413 20 H 4.036177 4.012557 4.833212 4.118883 3.534368 21 H 6.378356 5.140002 5.502731 4.553325 4.553124 22 O 4.540409 3.287832 3.503368 3.103367 3.636795 23 O 5.130185 4.175139 4.895973 3.637320 3.103575 11 12 13 14 15 11 H 0.000000 12 H 2.887481 0.000000 13 H 1.770527 2.271043 0.000000 14 H 2.290532 1.770525 2.887175 0.000000 15 C 2.704559 4.370241 4.370303 2.704279 0.000000 16 C 2.873476 4.614289 4.270638 3.367279 2.289243 17 C 3.367295 4.270823 4.614560 2.874094 2.289239 18 H 2.265220 3.794429 3.794581 2.264475 1.096635 19 H 3.317495 5.198661 4.521154 4.201282 3.260465 20 H 4.201447 4.521642 5.199168 3.318551 3.260459 21 H 3.710335 5.414881 5.414873 3.710161 1.098459 22 O 2.319936 4.642516 4.032190 3.274477 1.457065 23 O 3.274977 4.032520 4.642919 2.320519 1.457063 16 17 18 19 20 16 C 0.000000 17 C 1.344657 0.000000 18 H 3.044099 3.044100 0.000000 19 H 1.068025 2.244989 3.952815 0.000000 20 H 2.244988 1.068025 3.952829 2.899844 0.000000 21 H 2.948328 2.948318 1.862800 3.848081 3.848049 22 O 1.406991 2.261567 2.084219 2.069203 3.323038 23 O 2.261570 1.406990 2.084213 3.323039 2.069199 21 22 23 21 H 0.000000 22 O 2.083593 0.000000 23 O 2.083596 2.331502 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694543 0.9476471 0.9062822 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2417994658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532171037746E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.003011011 -0.000047286 0.001423977 2 1 -0.000409693 0.000016418 0.000211949 3 6 -0.001104390 -0.000023153 0.000347773 4 1 -0.000056890 0.000001435 0.000007228 5 6 -0.001103247 0.000023352 0.000346821 6 1 -0.000056716 -0.000001430 0.000007108 7 6 -0.003008416 0.000047280 0.001422500 8 1 -0.000409247 -0.000016385 0.000211787 9 6 -0.001725556 0.000010602 0.000683964 10 6 -0.001726831 -0.000010844 0.000685097 11 1 -0.000143838 -0.000022081 -0.000099907 12 1 -0.000001328 -0.000005102 0.000108402 13 1 -0.000001148 0.000005451 0.000108193 14 1 -0.000143938 0.000021613 -0.000099807 15 6 0.001195788 0.000000539 0.000069931 16 6 0.002729452 -0.000003169 -0.001405616 17 6 0.002729262 0.000002772 -0.001405558 18 1 -0.000043263 -0.000000073 -0.000036406 19 1 0.000235007 -0.000000884 -0.000125709 20 1 0.000234876 0.000000840 -0.000125611 21 1 0.000123577 0.000000200 0.000151658 22 8 0.002848062 -0.000001476 -0.001243178 23 8 0.002849489 0.000001381 -0.001244595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011011 RMS 0.001021937 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003917358 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92663 # 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 -1.477339 -1.420039 0.315607 2 1 0 -1.442281 -2.508642 0.317859 3 6 0 -2.081186 -0.731994 -0.665883 4 1 0 -2.580251 -1.225415 -1.496194 5 6 0 -2.081944 0.729635 -0.667125 6 1 0 -2.581614 1.221125 -1.498219 7 6 0 -1.478716 1.419981 0.313129 8 1 0 -1.444808 2.508622 0.313523 9 6 0 -0.809513 0.772635 1.488611 10 6 0 -0.809006 -0.769987 1.490092 11 1 0 0.237593 1.146059 1.538208 12 1 0 -1.300843 -1.133973 2.416552 13 1 0 -1.301198 1.138071 2.414576 14 1 0 0.238319 -1.142616 1.540845 15 6 0 2.415641 0.000781 0.397865 16 6 0 0.935254 0.671472 -1.214606 17 6 0 0.935623 -0.673140 -1.213593 18 1 0 2.195341 0.001537 1.472198 19 1 0 0.447626 1.448453 -1.761611 20 1 0 0.448457 -1.451212 -1.759458 21 1 0 3.478893 0.000851 0.122122 22 8 0 1.782987 1.165929 -0.206513 23 8 0 1.783598 -1.165618 -0.204736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089169 0.000000 3 C 1.342148 2.128950 0.000000 4 H 2.130004 2.496485 1.087174 0.000000 5 C 2.439757 3.444678 1.461630 2.181258 0.000000 6 H 3.388973 4.302020 2.181257 2.446541 1.087174 7 C 2.840022 3.928795 2.439761 3.388975 1.342148 8 H 3.928797 5.017267 3.444678 4.302016 2.128946 9 C 2.574830 3.540881 2.919402 4.004595 2.503623 10 C 1.499551 2.190454 2.503620 3.501804 2.919388 11 H 3.319730 4.203340 3.709695 4.771974 3.227562 12 H 2.127665 2.512814 3.204985 4.117625 3.686763 13 H 3.313702 4.208876 3.687106 4.745120 3.205194 14 H 2.126418 2.487195 3.227749 4.144248 3.709997 15 C 4.144971 4.602951 4.678672 5.481783 4.679071 16 C 3.540703 4.256083 3.371902 4.004528 3.067018 17 C 2.952743 3.371770 3.066690 3.570187 3.372257 18 H 4.104529 4.567909 4.837163 5.755262 4.837562 19 H 4.030952 4.853303 3.514237 4.048217 2.848390 20 H 2.831176 3.001382 2.848206 3.048502 3.514572 21 H 5.159516 5.527551 5.663258 6.390297 5.663651 22 O 4.193992 4.917296 4.329546 5.140005 3.916658 23 O 3.311978 3.533145 3.916280 4.551332 4.329920 6 7 8 9 10 6 H 0.000000 7 C 2.130002 0.000000 8 H 2.496475 1.089169 0.000000 9 C 3.501805 1.499549 2.190452 0.000000 10 C 4.004580 2.574823 3.540880 1.542623 0.000000 11 H 4.144087 2.126398 2.487349 1.112806 2.183785 12 H 4.744712 3.313413 4.208557 2.176610 1.110278 13 H 4.117806 2.127690 2.512659 1.110274 2.176604 14 H 4.772336 3.319999 4.203662 2.183773 1.112797 15 C 5.482420 4.145760 4.604286 3.491003 3.490757 16 C 3.570842 2.953217 3.372684 3.218979 3.526420 17 C 4.005023 3.541337 4.257011 3.526708 3.219164 18 H 5.755873 4.105377 4.569320 3.102259 3.101882 19 H 3.049156 2.831281 3.001907 3.549799 4.132091 20 H 4.048575 4.031546 4.854070 4.132546 3.550332 21 H 6.390956 5.160261 5.528867 4.566549 4.566356 22 O 4.552065 3.312594 3.534391 3.122368 3.653036 23 O 5.140498 4.194782 4.918459 3.653556 3.122589 11 12 13 14 15 11 H 0.000000 12 H 2.887355 0.000000 13 H 1.770865 2.272044 0.000000 14 H 2.288676 1.770863 2.887048 0.000000 15 C 2.712182 4.378928 4.378977 2.711916 0.000000 16 C 2.879227 4.630882 4.288402 3.371816 2.289418 17 C 3.371815 4.288601 4.631140 2.879855 2.289415 18 H 2.268714 3.795325 3.795468 2.267980 1.096687 19 H 3.320296 5.213743 4.538200 4.202816 3.260702 20 H 4.202961 4.538695 5.214234 3.321353 3.260696 21 H 3.717905 5.422002 5.421981 3.717743 1.098426 22 O 2.330813 4.656182 4.047602 3.281561 1.457084 23 O 3.282047 4.047954 4.656581 2.331409 1.457083 16 17 18 19 20 16 C 0.000000 17 C 1.344612 0.000000 18 H 3.042293 3.042293 0.000000 19 H 1.068033 2.244911 3.950392 0.000000 20 H 2.244910 1.068033 3.950403 2.899666 0.000000 21 H 2.950707 2.950698 1.862850 3.851309 3.851282 22 O 1.406909 2.261507 2.084206 2.069140 3.322956 23 O 2.261509 1.406907 2.084200 3.322958 2.069137 21 22 23 21 H 0.000000 22 O 2.083627 0.000000 23 O 2.083629 2.331548 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664525 0.9391755 0.8992573 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7020101946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000410 0.000000 0.000229 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538237862311E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.002597308 -0.000029605 0.001183994 2 1 -0.000340296 0.000015038 0.000170803 3 6 -0.001113724 -0.000017485 0.000357504 4 1 -0.000065522 0.000001166 0.000012982 5 6 -0.001112758 0.000017629 0.000356742 6 1 -0.000065380 -0.000001160 0.000012887 7 6 -0.002595078 0.000029577 0.001182767 8 1 -0.000339922 -0.000015006 0.000170668 9 6 -0.001598326 0.000008787 0.000606485 10 6 -0.001599583 -0.000009046 0.000607494 11 1 -0.000134466 -0.000018427 -0.000072018 12 1 -0.000022041 -0.000004288 0.000089454 13 1 -0.000021847 0.000004575 0.000089280 14 1 -0.000134574 0.000018023 -0.000071900 15 6 0.001132938 0.000000453 0.000040370 16 6 0.002394170 -0.000002071 -0.001166122 17 6 0.002394072 0.000001814 -0.001166093 18 1 -0.000034635 -0.000000061 -0.000038293 19 1 0.000206397 -0.000000713 -0.000104837 20 1 0.000206294 0.000000687 -0.000104764 21 1 0.000112680 0.000000175 0.000136147 22 8 0.002663875 0.000002448 -0.001146203 23 8 0.002665033 -0.000002508 -0.001147347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665033 RMS 0.000914212 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670433 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18430 # 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 -1.490426 -1.420162 0.321517 2 1 0 -1.462263 -2.508936 0.327796 3 6 0 -2.087305 -0.732013 -0.664011 4 1 0 -2.584827 -1.225375 -1.495305 5 6 0 -2.088058 0.729656 -0.665257 6 1 0 -2.586182 1.221085 -1.497335 7 6 0 -1.491792 1.420103 0.319032 8 1 0 -1.464769 2.508916 0.323450 9 6 0 -0.817876 0.772631 1.491678 10 6 0 -0.817376 -0.769984 1.493164 11 1 0 0.230027 1.145160 1.534258 12 1 0 -1.303159 -1.134416 2.422480 13 1 0 -1.303501 1.138532 2.420494 14 1 0 0.230744 -1.141741 1.536904 15 6 0 2.421640 0.000783 0.398006 16 6 0 0.947463 0.671453 -1.220391 17 6 0 0.947832 -0.673123 -1.219377 18 1 0 2.193245 0.001534 1.470702 19 1 0 0.459975 1.448370 -1.767631 20 1 0 0.460800 -1.451130 -1.765474 21 1 0 3.486882 0.000862 0.130213 22 8 0 1.793460 1.165966 -0.210996 23 8 0 1.794075 -1.165655 -0.209223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089157 0.000000 3 C 1.342042 2.128806 0.000000 4 H 2.129905 2.496272 1.087190 0.000000 5 C 2.439795 3.444742 1.461670 2.181262 0.000000 6 H 3.388965 4.302018 2.181261 2.446462 1.087191 7 C 2.840266 3.929160 2.439799 3.388968 1.342042 8 H 3.929162 5.017854 3.444743 4.302015 2.128802 9 C 2.574867 3.540980 2.919315 4.004524 2.503513 10 C 1.499495 2.190415 2.503512 3.501744 2.919304 11 H 3.318370 4.203786 3.704888 4.766665 3.222426 12 H 2.128560 2.510443 3.209867 4.123104 3.691199 13 H 3.314749 4.208161 3.691539 4.750088 3.210073 14 H 2.125349 2.489465 3.222616 4.138686 3.705196 15 C 4.162835 4.624751 4.689931 5.491156 4.690326 16 C 3.563094 4.280016 3.389556 4.018782 3.086413 17 C 2.979517 3.401839 3.086090 3.586195 3.389906 18 H 4.112333 4.579458 4.839236 5.756082 4.839632 19 H 4.049330 4.872995 3.529969 4.061268 2.867795 20 H 2.857232 3.032969 2.867610 3.065909 3.530294 21 H 5.179720 5.552672 5.677980 6.404031 5.678368 22 O 4.213732 4.939123 4.343718 5.151443 3.932289 23 O 3.336826 3.563219 3.931919 4.564247 4.344091 6 7 8 9 10 6 H 0.000000 7 C 2.129903 0.000000 8 H 2.496264 1.089157 0.000000 9 C 3.501745 1.499493 2.190413 0.000000 10 C 4.004513 2.574861 3.540980 1.542617 0.000000 11 H 4.138521 2.125330 2.489622 1.112965 2.183236 12 H 4.749683 3.314460 4.207839 2.176860 1.110146 13 H 4.123284 2.128586 2.510289 1.110142 2.176854 14 H 4.767035 3.318642 4.204108 2.183225 1.112956 15 C 5.491788 4.163611 4.626064 3.505186 3.504950 16 C 3.586843 2.979977 3.402731 3.237588 3.543414 17 C 4.019271 3.563715 4.280926 3.543692 3.237780 18 H 5.756690 4.113172 4.580854 3.108357 3.107987 19 H 3.066560 2.857334 3.033483 3.565476 4.145541 20 H 4.061617 4.049909 4.873744 4.145982 3.566008 21 H 6.404683 5.180453 5.553964 4.580410 4.580226 22 O 4.564972 3.337423 3.564436 3.142115 3.669949 23 O 5.151933 4.214513 4.940271 3.670464 3.142348 11 12 13 14 15 11 H 0.000000 12 H 2.887224 0.000000 13 H 1.771204 2.272948 0.000000 14 H 2.286903 1.771202 2.886916 0.000000 15 C 2.721000 4.388769 4.388805 2.720749 0.000000 16 C 2.885690 4.647254 4.305932 3.376986 2.289586 17 C 3.376967 4.306144 4.647500 2.886330 2.289583 18 H 2.272917 3.797513 3.797645 2.272196 1.096741 19 H 3.323746 5.228428 4.554804 4.204899 3.260923 20 H 4.205022 4.555307 5.228904 3.324807 3.260918 21 H 3.726643 5.430270 5.430235 3.726494 1.098387 22 O 2.343218 4.670760 4.064069 3.289794 1.457102 23 O 3.290265 4.064443 4.671152 2.343829 1.457100 16 17 18 19 20 16 C 0.000000 17 C 1.344576 0.000000 18 H 3.040189 3.040188 0.000000 19 H 1.068043 2.244842 3.947703 0.000000 20 H 2.244842 1.068043 3.947712 2.899500 0.000000 21 H 2.953383 2.953375 1.862902 3.854770 3.854748 22 O 1.406817 2.261453 2.084188 2.069069 3.322887 23 O 2.261455 1.406815 2.084182 3.322888 2.069066 21 22 23 21 H 0.000000 22 O 2.083643 0.000000 23 O 2.083645 2.331622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637864 0.9306346 0.8920686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1583105743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543619465858E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.002233021 -0.000018476 0.000975365 2 1 -0.000280483 0.000012565 0.000135780 3 6 -0.001113988 -0.000012476 0.000358595 4 1 -0.000072728 0.000000929 0.000017468 5 6 -0.001113194 0.000012564 0.000357995 6 1 -0.000072617 -0.000000924 0.000017397 7 6 -0.002231116 0.000018428 0.000974359 8 1 -0.000280170 -0.000012540 0.000135669 9 6 -0.001465835 0.000007018 0.000529114 10 6 -0.001467077 -0.000007288 0.000530034 11 1 -0.000123954 -0.000015086 -0.000049907 12 1 -0.000036898 -0.000003531 0.000073328 13 1 -0.000036689 0.000003770 0.000073181 14 1 -0.000124065 0.000014735 -0.000049773 15 6 0.001074686 0.000000391 0.000013189 16 6 0.002096783 -0.000001237 -0.000959488 17 6 0.002096735 0.000001108 -0.000959495 18 1 -0.000024657 -0.000000058 -0.000039061 19 1 0.000180409 -0.000000550 -0.000086237 20 1 0.000180338 0.000000536 -0.000086189 21 1 0.000102649 0.000000155 0.000119660 22 8 0.002471978 0.000004281 -0.001040035 23 8 0.002472915 -0.000004313 -0.001040948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472915 RMS 0.000816562 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003410605 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44198 # 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 -1.503111 -1.420245 0.326974 2 1 0 -1.480803 -2.509118 0.336649 3 6 0 -2.094160 -0.732028 -0.661890 4 1 0 -2.590435 -1.225339 -1.493980 5 6 0 -2.094909 0.729671 -0.663139 6 1 0 -2.591783 1.221049 -1.496015 7 6 0 -1.504466 1.420187 0.324485 8 1 0 -1.483290 2.509096 0.332295 9 6 0 -0.826482 0.772630 1.494673 10 6 0 -0.825990 -0.769985 1.496165 11 1 0 0.222090 1.144313 1.531186 12 1 0 -1.306564 -1.134806 2.427900 13 1 0 -1.306890 1.138940 2.425905 14 1 0 0.222798 -1.140916 1.533842 15 6 0 2.428062 0.000785 0.398003 16 6 0 0.959517 0.671439 -1.225734 17 6 0 0.959886 -0.673109 -1.224720 18 1 0 2.191635 0.001531 1.469012 19 1 0 0.472122 1.448294 -1.773163 20 1 0 0.472942 -1.451054 -1.771003 21 1 0 3.495216 0.000873 0.138118 22 8 0 1.804377 1.166013 -0.215552 23 8 0 1.804996 -1.165702 -0.213783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089144 0.000000 3 C 1.341952 2.128693 0.000000 4 H 2.129821 2.496112 1.087207 0.000000 5 C 2.439813 3.444772 1.461699 2.181263 0.000000 6 H 3.388943 4.301986 2.181262 2.446390 1.087207 7 C 2.840433 3.929394 2.439816 3.388946 1.341952 8 H 3.929395 5.018216 3.444772 4.301983 2.128690 9 C 2.574888 3.541048 2.919207 4.004430 2.503378 10 C 1.499446 2.190397 2.503377 3.501654 2.919197 11 H 3.317138 4.204083 3.700710 4.762056 3.217992 12 H 2.129318 2.508470 3.213929 4.127671 3.694899 13 H 3.315635 4.207559 3.695239 4.754240 3.214135 14 H 2.124457 2.491486 3.218187 4.133899 3.701025 15 C 4.180729 4.645708 4.702221 5.501663 4.702612 16 C 3.584771 4.302574 3.407724 4.033842 3.106352 17 C 3.005382 3.430126 3.106034 3.603087 3.408069 18 H 4.120297 4.590469 4.842199 5.757841 4.842594 19 H 4.067018 4.891455 3.546059 4.074986 2.887597 20 H 2.882229 3.062485 2.887411 3.084148 3.546376 21 H 5.199857 5.576758 5.693705 6.418916 5.694089 22 O 4.233502 4.960234 4.358941 5.164040 3.949070 23 O 3.361663 3.592244 3.948707 4.578457 4.359313 6 7 8 9 10 6 H 0.000000 7 C 2.129820 0.000000 8 H 2.496105 1.089143 0.000000 9 C 3.501654 1.499444 2.190396 0.000000 10 C 4.004420 2.574882 3.541046 1.542615 0.000000 11 H 4.133729 2.124437 2.491645 1.113098 2.182712 12 H 4.753835 3.315344 4.207234 2.177086 1.110035 13 H 4.127850 2.129343 2.508316 1.110030 2.177079 14 H 4.762435 3.317414 4.204408 2.182701 1.113088 15 C 5.502290 4.181493 4.647001 3.520013 3.519787 16 C 3.603729 3.005830 3.430998 3.255863 3.560122 17 C 4.034326 3.585380 4.303467 3.560389 3.256064 18 H 5.758446 4.121127 4.591850 3.115170 3.114809 19 H 3.084796 2.882328 3.062987 3.580733 4.158648 20 H 4.075328 4.067583 4.892187 4.159076 3.581265 21 H 6.419562 5.200577 5.578029 4.594880 4.594707 22 O 4.579174 3.362244 3.593433 3.162442 3.687396 23 O 5.164529 4.234275 4.961367 3.687903 3.162688 11 12 13 14 15 11 H 0.000000 12 H 2.887085 0.000000 13 H 1.771534 2.273747 0.000000 14 H 2.285231 1.771532 2.886775 0.000000 15 C 2.730947 4.399714 4.399733 2.730715 0.000000 16 C 2.892752 4.663334 4.323150 3.382698 2.289743 17 C 3.382659 4.323377 4.663567 2.893408 2.289739 18 H 2.277921 3.801068 3.801187 2.277215 1.096795 19 H 3.327708 5.242619 4.570859 4.207429 3.261127 20 H 4.207530 4.571372 5.243081 3.328777 3.261122 21 H 3.736501 5.439665 5.439613 3.736368 1.098343 22 O 2.356946 4.686103 4.081423 3.299044 1.457117 23 O 3.299496 4.081819 4.686487 2.357575 1.457116 16 17 18 19 20 16 C 0.000000 17 C 1.344548 0.000000 18 H 3.037852 3.037851 0.000000 19 H 1.068053 2.244783 3.944813 0.000000 20 H 2.244782 1.068053 3.944820 2.899349 0.000000 21 H 2.956267 2.956261 1.862955 3.858383 3.858364 22 O 1.406719 2.261405 2.084166 2.068994 3.322827 23 O 2.261407 1.406717 2.084160 3.322828 2.068991 21 22 23 21 H 0.000000 22 O 2.083643 0.000000 23 O 2.083645 2.331715 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614706 0.9220489 0.8847339 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6120530560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548390127826E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.001916168 -0.000011833 0.000796369 2 1 -0.000229895 0.000009703 0.000106547 3 6 -0.001103895 -0.000008249 0.000352004 4 1 -0.000078313 0.000000722 0.000020761 5 6 -0.001103260 0.000008290 0.000351549 6 1 -0.000078232 -0.000000719 0.000020711 7 6 -0.001914559 0.000011761 0.000795545 8 1 -0.000229639 -0.000009685 0.000106457 9 6 -0.001330642 0.000005419 0.000452764 10 6 -0.001331875 -0.000005698 0.000453615 11 1 -0.000112829 -0.000012115 -0.000033237 12 1 -0.000046396 -0.000002835 0.000059611 13 1 -0.000046172 0.000003035 0.000059489 14 1 -0.000112944 0.000011807 -0.000033085 15 6 0.001020792 0.000000339 -0.000011731 16 6 0.001833282 -0.000000597 -0.000781466 17 6 0.001833259 0.000000576 -0.000781490 18 1 -0.000013870 -0.000000049 -0.000038669 19 1 0.000157006 -0.000000401 -0.000069836 20 1 0.000156957 0.000000396 -0.000069806 21 1 0.000093716 0.000000131 0.000102646 22 8 0.002276454 0.000004688 -0.000929000 23 8 0.002277224 -0.000004686 -0.000929748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277224 RMS 0.000728162 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003173337 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69965 # 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 -1.515400 -1.420303 0.331970 2 1 0 -1.497942 -2.509223 0.344439 3 6 0 -2.101773 -0.732039 -0.659538 4 1 0 -2.597131 -1.225307 -1.492221 5 6 0 -2.102518 0.729682 -0.660789 6 1 0 -2.598474 1.221017 -1.494258 7 6 0 -1.516744 1.420244 0.329475 8 1 0 -1.500411 2.509200 0.340077 9 6 0 -0.835253 0.772630 1.497537 10 6 0 -0.834769 -0.769987 1.499034 11 1 0 0.213881 1.143522 1.528860 12 1 0 -1.310906 -1.135141 2.432808 13 1 0 -1.311214 1.139292 2.430804 14 1 0 0.214578 -1.140149 1.531529 15 6 0 2.434951 0.000787 0.397834 16 6 0 0.971404 0.671427 -1.230614 17 6 0 0.971772 -0.673097 -1.229600 18 1 0 2.190722 0.001528 1.467145 19 1 0 0.484026 1.448226 -1.778160 20 1 0 0.484843 -1.450986 -1.775997 21 1 0 3.503901 0.000883 0.145646 22 8 0 1.815680 1.166064 -0.220115 23 8 0 1.816302 -1.165753 -0.218349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089131 0.000000 3 C 1.341875 2.128606 0.000000 4 H 2.129751 2.495992 1.087223 0.000000 5 C 2.439818 3.444778 1.461721 2.181261 0.000000 6 H 3.388913 4.301937 2.181260 2.446325 1.087223 7 C 2.840548 3.929540 2.439821 3.388916 1.341875 8 H 3.929540 5.018426 3.444778 4.301936 2.128603 9 C 2.574898 3.541094 2.919087 4.004324 2.503232 10 C 1.499402 2.190395 2.503232 3.501548 2.919080 11 H 3.316045 4.204252 3.697170 4.758158 3.214269 12 H 2.129942 2.506864 3.217229 4.131386 3.697912 13 H 3.316371 4.207070 3.698253 4.757629 3.217435 14 H 2.123735 2.493245 3.214469 4.129894 3.697493 15 C 4.198703 4.665903 4.715606 5.513389 4.715993 16 C 3.605717 4.323771 3.426406 4.049750 3.126833 17 C 3.030321 3.456652 3.126520 3.620908 3.426746 18 H 4.128627 4.601150 4.846278 5.760773 4.846671 19 H 4.083970 4.908668 3.562474 4.089384 2.907753 20 H 2.906104 3.089911 2.907567 3.103227 3.562784 21 H 5.219949 5.599874 5.710436 6.434962 5.710815 22 O 4.253255 4.980617 4.375194 5.177818 3.966975 23 O 3.386427 3.620201 3.966619 4.593984 4.375565 6 7 8 9 10 6 H 0.000000 7 C 2.129750 0.000000 8 H 2.495986 1.089131 0.000000 9 C 3.501547 1.499400 2.190394 0.000000 10 C 4.004317 2.574892 3.541092 1.542618 0.000000 11 H 4.129720 2.123714 2.493407 1.113205 2.182218 12 H 4.757222 3.316077 4.206740 2.177285 1.109944 13 H 4.131565 2.129967 2.506708 1.109940 2.177278 14 H 4.758546 3.316327 4.204581 2.182207 1.113196 15 C 5.514013 4.199456 4.667177 3.535438 3.535223 16 C 3.621544 3.030756 3.457505 3.273691 3.576439 17 C 4.050230 3.606315 4.324649 3.576695 3.273901 18 H 5.761377 4.129450 4.602517 3.122827 3.122475 19 H 3.103873 2.906199 3.090402 3.595430 4.171294 20 H 4.089720 4.084523 4.909386 4.171708 3.595965 21 H 6.435603 5.220657 5.601124 4.609931 4.609768 22 O 4.594694 3.386991 3.621365 3.183168 3.705218 23 O 5.178306 4.254020 4.981737 3.705717 3.183428 11 12 13 14 15 11 H 0.000000 12 H 2.886937 0.000000 13 H 1.771846 2.274433 0.000000 14 H 2.283673 1.771844 2.886622 0.000000 15 C 2.741936 4.411677 4.411679 2.741725 0.000000 16 C 2.900243 4.679026 4.339956 3.388809 2.289885 17 C 3.388747 4.340200 4.679246 2.900917 2.289882 18 H 2.283826 3.806038 3.806140 2.283138 1.096847 19 H 3.331997 5.256217 4.586252 4.210265 3.261310 20 H 4.210341 4.586776 5.256666 3.333076 3.261305 21 H 3.747417 5.450140 5.450069 3.747302 1.098295 22 O 2.371746 4.702029 4.099457 3.309139 1.457130 23 O 3.309568 4.099878 4.702404 2.372393 1.457129 16 17 18 19 20 16 C 0.000000 17 C 1.344525 0.000000 18 H 3.035359 3.035357 0.000000 19 H 1.068064 2.244733 3.941795 0.000000 20 H 2.244732 1.068064 3.941801 2.899212 0.000000 21 H 2.959267 2.959262 1.863008 3.862056 3.862039 22 O 1.406619 2.261361 2.084141 2.068919 3.322777 23 O 2.261363 1.406616 2.084136 3.322778 2.068915 21 22 23 21 H 0.000000 22 O 2.083631 0.000000 23 O 2.083632 2.331817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595219 0.9134441 0.8772730 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0648143079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552617048405E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.001643959 -0.000008063 0.000644757 2 1 -0.000187927 0.000006960 0.000082622 3 6 -0.001083036 -0.000004876 0.000339009 4 1 -0.000082182 0.000000550 0.000022986 5 6 -0.001082545 0.000004874 0.000338677 6 1 -0.000082126 -0.000000549 0.000022953 7 6 -0.001642617 0.000007969 0.000644101 8 1 -0.000187721 -0.000006949 0.000082549 9 6 -0.001195385 0.000004079 0.000378406 10 6 -0.001196610 -0.000004363 0.000379210 11 1 -0.000101542 -0.000009556 -0.000021504 12 1 -0.000051184 -0.000002196 0.000047954 13 1 -0.000050943 0.000002367 0.000047851 14 1 -0.000101658 0.000009283 -0.000021331 15 6 0.000970883 0.000000289 -0.000034377 16 6 0.001599930 -0.000000109 -0.000628260 17 6 0.001599934 0.000000175 -0.000628306 18 1 -0.000002809 -0.000000043 -0.000037141 19 1 0.000136073 -0.000000271 -0.000055494 20 1 0.000136041 0.000000276 -0.000055477 21 1 0.000086030 0.000000111 0.000085572 22 8 0.002081359 0.000004247 -0.000817068 23 8 0.002081994 -0.000004205 -0.000817689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081994 RMS 0.000648291 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002975522 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.95733 # 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 -1.527320 -1.420344 0.336505 2 1 0 -1.513778 -2.509280 0.351215 3 6 0 -2.110149 -0.732046 -0.656978 4 1 0 -2.604949 -1.225278 -1.490036 5 6 0 -2.110890 0.729689 -0.658231 6 1 0 -2.606288 1.220988 -1.492076 7 6 0 -1.528655 1.420284 0.334005 8 1 0 -1.516230 2.509257 0.346846 9 6 0 -0.844102 0.772631 1.500205 10 6 0 -0.843628 -0.769991 1.501709 11 1 0 0.205502 1.142793 1.527102 12 1 0 -1.315993 -1.135421 2.437205 13 1 0 -1.316278 1.139588 2.435194 14 1 0 0.206185 -1.139443 1.529788 15 6 0 2.442353 0.000789 0.397476 16 6 0 0.983105 0.671419 -1.235008 17 6 0 0.983474 -0.673088 -1.233995 18 1 0 2.190728 0.001525 1.465119 19 1 0 0.495646 1.448166 -1.782576 20 1 0 0.496461 -1.450925 -1.780412 21 1 0 3.512951 0.000893 0.152598 22 8 0 1.827307 1.166116 -0.224613 23 8 0 1.827933 -1.165804 -0.222851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089120 0.000000 3 C 1.341810 2.128538 0.000000 4 H 2.129691 2.495901 1.087239 0.000000 5 C 2.439815 3.444771 1.461736 2.181258 0.000000 6 H 3.388881 4.301883 2.181257 2.446267 1.087239 7 C 2.840629 3.929630 2.439818 3.388883 1.341810 8 H 3.929630 5.018539 3.444771 4.301882 2.128535 9 C 2.574903 3.541127 2.918967 4.004217 2.503087 10 C 1.499364 2.190403 2.503087 3.501439 2.918961 11 H 3.315096 4.204316 3.694248 4.754946 3.211232 12 H 2.130441 2.505586 3.219839 4.134332 3.700300 13 H 3.316969 4.206686 3.700645 4.760324 3.220047 14 H 2.123175 2.494747 3.211437 4.126643 3.694581 15 C 4.216828 4.685463 4.730137 5.526409 4.730522 16 C 3.625929 4.343659 3.445585 4.066526 3.147837 17 C 3.054332 3.481488 3.147527 3.639677 3.445922 18 H 4.137554 4.611755 4.851697 5.765110 4.852088 19 H 4.100152 4.924655 3.579171 4.104458 2.928207 20 H 2.928815 3.115286 2.928021 3.123136 3.579476 21 H 5.240044 5.622136 5.728164 6.452165 5.728541 22 O 4.272955 5.000296 4.392439 5.192779 3.985962 23 O 3.411069 3.647124 3.985612 4.610828 4.392810 6 7 8 9 10 6 H 0.000000 7 C 2.129691 0.000000 8 H 2.495895 1.089119 0.000000 9 C 3.501437 1.499363 2.190402 0.000000 10 C 4.004211 2.574897 3.541125 1.542623 0.000000 11 H 4.126464 2.123153 2.494912 1.113289 2.181756 12 H 4.759912 3.316670 4.206349 2.177455 1.109874 13 H 4.134513 2.130467 2.505428 1.109870 2.177449 14 H 4.755345 3.315384 4.204650 2.181744 1.113280 15 C 5.527030 4.217570 4.686721 3.551414 3.551211 16 C 3.640310 3.054757 3.482325 3.290945 3.592246 17 C 4.067004 3.626517 4.344525 3.592490 3.291164 18 H 5.765713 4.138369 4.613110 3.131458 3.131116 19 H 3.123779 2.928906 3.115766 3.609422 4.183348 20 H 4.104790 4.100694 4.925362 4.183749 3.609962 21 H 6.452803 5.240741 5.623369 4.625531 4.625379 22 O 4.611533 3.411618 3.648265 3.204100 3.723250 23 O 5.193267 4.273713 5.001405 3.723738 3.204374 11 12 13 14 15 11 H 0.000000 12 H 2.886779 0.000000 13 H 1.772133 2.275010 0.000000 14 H 2.282238 1.772131 2.886458 0.000000 15 C 2.753857 4.424548 4.424530 2.753671 0.000000 16 C 2.907939 4.694216 4.356228 3.395132 2.290011 17 C 3.395044 4.356490 4.694422 2.908636 2.290008 18 H 2.290733 3.812438 3.812522 2.290065 1.096894 19 H 3.336376 5.269109 4.600856 4.213225 3.261471 20 H 4.213274 4.601393 5.269545 3.337470 3.261467 21 H 3.759311 5.461623 5.461531 3.759218 1.098246 22 O 2.387321 4.718334 4.117937 3.319874 1.457141 23 O 3.320277 4.118384 4.718697 2.387992 1.457140 16 17 18 19 20 16 C 0.000000 17 C 1.344508 0.000000 18 H 3.032786 3.032784 0.000000 19 H 1.068075 2.244691 3.938730 0.000000 20 H 2.244690 1.068075 3.938733 2.899092 0.000000 21 H 2.962292 2.962287 1.863058 3.865698 3.865684 22 O 1.406520 2.261322 2.084116 2.068845 3.322734 23 O 2.261323 1.406517 2.084111 3.322735 2.068842 21 22 23 21 H 0.000000 22 O 2.083609 0.000000 23 O 2.083609 2.331920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579596 0.9048464 0.8697074 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5183357115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000475 0.000000 0.000223 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556360737357E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.001412713 -0.000005984 0.000517867 2 1 -0.000153763 0.000004649 0.000063419 3 6 -0.001051929 -0.000002388 0.000321049 4 1 -0.000084352 0.000000414 0.000024294 5 6 -0.001051577 0.000002353 0.000320830 6 1 -0.000084322 -0.000000415 0.000024279 7 6 -0.001411615 0.000005869 0.000517351 8 1 -0.000153602 -0.000004647 0.000063364 9 6 -0.001062597 0.000003034 0.000307016 10 6 -0.001063825 -0.000003322 0.000307790 11 1 -0.000090435 -0.000007429 -0.000014060 12 1 -0.000052033 -0.000001639 0.000038055 13 1 -0.000051776 0.000001790 0.000037966 14 1 -0.000090554 0.000007180 -0.000013868 15 6 0.000924460 0.000000248 -0.000054634 16 6 0.001393359 0.000000267 -0.000496525 17 6 0.001393389 -0.000000129 -0.000496588 18 1 0.000008028 -0.000000037 -0.000034588 19 1 0.000117425 -0.000000167 -0.000043018 20 1 0.000117403 0.000000179 -0.000043009 21 1 0.000079622 0.000000092 0.000068905 22 8 0.001890439 0.000003417 -0.000707682 23 8 0.001890968 -0.000003338 -0.000708212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890968 RMS 0.000576317 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002803579 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.21501 # 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 -1.538913 -1.420375 0.340587 2 1 0 -1.528455 -2.509310 0.357052 3 6 0 -2.119281 -0.732051 -0.654242 4 1 0 -2.613903 -1.225252 -1.487443 5 6 0 -2.120020 0.729694 -0.655496 6 1 0 -2.615240 1.220962 -1.489484 7 6 0 -1.540240 1.420314 0.338083 8 1 0 -1.530892 2.509286 0.352677 9 6 0 -0.852938 0.772633 1.502608 10 6 0 -0.852475 -0.769995 1.504119 11 1 0 0.197058 1.142127 1.525696 12 1 0 -1.321596 -1.135649 2.441096 13 1 0 -1.321855 1.139832 2.439079 14 1 0 0.197727 -1.138801 1.528404 15 6 0 2.450316 0.000791 0.396905 16 6 0 0.994602 0.671413 -1.238887 17 6 0 0.994971 -0.673081 -1.237875 18 1 0 2.191870 0.001523 1.462959 19 1 0 0.506943 1.448115 -1.786363 20 1 0 0.507755 -1.450872 -1.784198 21 1 0 3.522385 0.000902 0.158777 22 8 0 1.839200 1.166164 -0.228982 23 8 0 1.839829 -1.165852 -0.227223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089110 0.000000 3 C 1.341753 2.128483 0.000000 4 H 2.129642 2.495831 1.087255 0.000000 5 C 2.439808 3.444757 1.461746 2.181254 0.000000 6 H 3.388850 4.301829 2.181253 2.446215 1.087255 7 C 2.840691 3.929688 2.439811 3.388852 1.341753 8 H 3.929687 5.018598 3.444757 4.301828 2.128481 9 C 2.574905 3.541154 2.918852 4.004116 2.502949 10 C 1.499332 2.190417 2.502950 3.501333 2.918848 11 H 3.314286 4.204297 3.691896 4.752367 3.208824 12 H 2.130829 2.504591 3.221849 4.136606 3.702144 13 H 3.317445 4.206395 3.702495 4.762414 3.222061 14 H 2.122760 2.496009 3.209036 4.124084 3.692240 15 C 4.235190 4.704552 4.745860 5.540782 4.746242 16 C 3.645410 4.362320 3.465226 4.084168 3.169323 17 C 3.077427 3.504741 3.169017 3.659392 3.465560 18 H 4.147319 4.622567 4.858672 5.771075 4.859062 19 H 4.115541 4.939462 3.596091 4.120185 2.948884 20 H 2.950338 3.138693 2.948698 3.143838 3.596392 21 H 5.260211 5.643710 5.746879 6.470512 5.747252 22 O 4.292580 5.019327 4.410628 5.208908 4.005975 23 O 3.435562 3.673090 4.005631 4.628975 4.410999 6 7 8 9 10 6 H 0.000000 7 C 2.129641 0.000000 8 H 2.495826 1.089109 0.000000 9 C 3.501331 1.499330 2.190416 0.000000 10 C 4.004112 2.574901 3.541151 1.542629 0.000000 11 H 4.123900 2.122738 2.496179 1.113351 2.181328 12 H 4.761994 3.317139 4.206048 2.177599 1.109822 13 H 4.136791 2.130855 2.504430 1.109818 2.177592 14 H 4.752779 3.314583 4.204639 2.181316 1.113342 15 C 5.541402 4.235923 4.705797 3.567886 3.567697 16 C 3.660022 3.077842 3.505563 3.307483 3.607413 17 C 4.084646 3.645989 4.363175 3.607645 3.307714 18 H 5.771678 4.148127 4.623912 3.141185 3.140855 19 H 3.144481 2.950424 3.139163 3.622552 4.194675 20 H 4.120516 4.116075 4.940159 4.195063 3.623099 21 H 6.471148 5.260898 5.644927 4.641649 4.641511 22 O 4.629676 3.436097 3.674210 3.225039 3.741318 23 O 5.209398 4.293331 5.020426 3.741796 3.225328 11 12 13 14 15 11 H 0.000000 12 H 2.886612 0.000000 13 H 1.772391 2.275482 0.000000 14 H 2.280929 1.772388 2.886282 0.000000 15 C 2.766584 4.438191 4.438148 2.766427 0.000000 16 C 2.915573 4.708771 4.371821 3.401438 2.290120 17 C 3.401318 4.372103 4.708962 2.916297 2.290117 18 H 2.298736 3.820256 3.820317 2.298092 1.096936 19 H 3.340568 5.281174 4.614531 4.216091 3.261611 20 H 4.216109 4.615084 5.281599 3.341682 3.261607 21 H 3.772090 5.474019 5.473901 3.772022 1.098197 22 O 2.403352 4.734796 4.136605 3.331021 1.457152 23 O 3.331394 4.137082 4.735144 2.404050 1.457151 16 17 18 19 20 16 C 0.000000 17 C 1.344494 0.000000 18 H 3.030211 3.030209 0.000000 19 H 1.068086 2.244656 3.935696 0.000000 20 H 2.244655 1.068086 3.935699 2.898988 0.000000 21 H 2.965255 2.965251 1.863105 3.869223 3.869211 22 O 1.406425 2.261285 2.084090 2.068778 3.322698 23 O 2.261286 1.406423 2.084086 3.322699 2.068774 21 22 23 21 H 0.000000 22 O 2.083580 0.000000 23 O 2.083581 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568053 0.8962817 0.8620588 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9744804814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559675602082E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.001218019 -0.000004775 0.000412724 2 1 -0.000126419 0.000002901 0.000048281 3 6 -0.001011935 -0.000000739 0.000299617 4 1 -0.000084953 0.000000318 0.000024860 5 6 -0.001011710 0.000000678 0.000299496 6 1 -0.000084945 -0.000000319 0.000024860 7 6 -0.001217145 0.000004640 0.000412334 8 1 -0.000126300 -0.000002904 0.000048244 9 6 -0.000934567 0.000002280 0.000239493 10 6 -0.000935797 -0.000002568 0.000240250 11 1 -0.000079762 -0.000005720 -0.000010158 12 1 -0.000049784 -0.000001160 0.000029666 13 1 -0.000049510 0.000001298 0.000029588 14 1 -0.000079880 0.000005489 -0.000009947 15 6 0.000880922 0.000000209 -0.000072331 16 6 0.001210524 0.000000564 -0.000383312 17 6 0.001210565 -0.000000368 -0.000383382 18 1 0.000018200 -0.000000030 -0.000031200 19 1 0.000100859 -0.000000093 -0.000032199 20 1 0.000100848 0.000000111 -0.000032199 21 1 0.000074408 0.000000075 0.000053081 22 8 0.001706975 0.000002520 -0.000603650 23 8 0.001707427 -0.000002408 -0.000604116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707427 RMS 0.000511678 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002621454 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47269 # 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 -1.550234 -1.420400 0.344233 2 1 0 -1.542148 -2.509326 0.362042 3 6 0 -2.129149 -0.732055 -0.651361 4 1 0 -2.623992 -1.225229 -1.484468 5 6 0 -2.129886 0.729697 -0.652617 6 1 0 -2.625329 1.220939 -1.486508 7 6 0 -1.551553 1.420338 0.341726 8 1 0 -1.544574 2.509300 0.357663 9 6 0 -0.861668 0.772635 1.504674 10 6 0 -0.861217 -0.770000 1.506192 11 1 0 0.188658 1.141520 1.524400 12 1 0 -1.327469 -1.135829 2.444490 13 1 0 -1.327694 1.140030 2.442466 14 1 0 0.189309 -1.138220 1.527134 15 6 0 2.458888 0.000793 0.396098 16 6 0 1.005867 0.671409 -1.242218 17 6 0 1.006236 -0.673075 -1.241207 18 1 0 2.194358 0.001520 1.460696 19 1 0 0.517866 1.448072 -1.789468 20 1 0 0.518678 -1.450826 -1.787303 21 1 0 3.532229 0.000911 0.163997 22 8 0 1.851299 1.166208 -0.233158 23 8 0 1.851931 -1.165895 -0.231402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089102 0.000000 3 C 1.341704 2.128439 0.000000 4 H 2.129600 2.495775 1.087271 0.000000 5 C 2.439800 3.444741 1.461752 2.181251 0.000000 6 H 3.388822 4.301779 2.181250 2.446170 1.087271 7 C 2.840740 3.929728 2.439802 3.388825 1.341704 8 H 3.929727 5.018629 3.444741 4.301779 2.128437 9 C 2.574908 3.541176 2.918748 4.004025 2.502823 10 C 1.499305 2.190434 2.502825 3.501237 2.918744 11 H 3.313604 4.204217 3.690048 4.750346 3.206968 12 H 2.131123 2.503831 3.223355 4.138318 3.703529 13 H 3.317817 4.206181 3.703890 4.763996 3.223573 14 H 2.122473 2.497061 3.207189 4.122133 3.690405 15 C 4.253886 4.723362 4.762806 5.556558 4.763187 16 C 3.664170 4.379852 3.485276 4.102657 3.191234 17 C 3.099622 3.526540 3.190930 3.680028 3.485609 18 H 4.158163 4.633882 4.867405 5.778876 4.867794 19 H 4.130116 4.953146 3.613161 4.136525 2.969695 20 H 2.970651 3.160239 2.969509 3.165277 3.613459 21 H 5.280534 5.664786 5.766563 6.489985 5.766934 22 O 4.312117 5.037787 4.429702 5.226182 4.026949 23 O 3.459892 3.698209 4.026609 4.648395 4.430074 6 7 8 9 10 6 H 0.000000 7 C 2.129599 0.000000 8 H 2.495771 1.089101 0.000000 9 C 3.501235 1.499303 2.190434 0.000000 10 C 4.004021 2.574903 3.541173 1.542636 0.000000 11 H 4.121941 2.122450 2.497237 1.113396 2.180935 12 H 4.763564 3.317502 4.205823 2.177718 1.109785 13 H 4.138507 2.131149 2.503666 1.109781 2.177711 14 H 4.750774 3.313912 4.204571 2.180923 1.113386 15 C 5.557178 4.254610 4.724594 3.584798 3.584624 16 C 3.680658 3.100027 3.527351 3.323154 3.621798 17 C 4.103136 3.664742 4.380699 3.622017 3.323398 18 H 5.779479 4.158965 4.635219 3.152118 3.151801 19 H 3.165921 2.970733 3.160702 3.634653 4.205127 20 H 4.136857 4.130642 4.953836 4.205503 3.635209 21 H 6.490620 5.281212 5.665990 4.658251 4.658128 22 O 4.649095 3.460415 3.699313 3.245790 3.759253 23 O 5.226675 4.312862 5.038879 3.759718 3.246096 11 12 13 14 15 11 H 0.000000 12 H 2.886437 0.000000 13 H 1.772617 2.275859 0.000000 14 H 2.279741 1.772615 2.886097 0.000000 15 C 2.779977 4.452451 4.452380 2.779853 0.000000 16 C 2.922843 4.722539 4.386572 3.407467 2.290214 17 C 3.407312 4.386876 4.722714 2.923601 2.290211 18 H 2.307919 3.829449 3.829482 2.307302 1.096971 19 H 3.344260 5.292278 4.627122 4.218614 3.261730 20 H 4.218596 4.627694 5.292691 3.345400 3.261726 21 H 3.785651 5.487211 5.487064 3.785614 1.098149 22 O 2.419503 4.751182 4.155195 3.342338 1.457162 23 O 3.342676 4.155705 4.751514 2.420233 1.457160 16 17 18 19 20 16 C 0.000000 17 C 1.344484 0.000000 18 H 3.027707 3.027704 0.000000 19 H 1.068097 2.244629 3.932773 0.000000 20 H 2.244628 1.068097 3.932774 2.898899 0.000000 21 H 2.968082 2.968079 1.863150 3.872555 3.872544 22 O 1.406337 2.261251 2.084065 2.068717 3.322667 23 O 2.261252 1.406335 2.084061 3.322668 2.068714 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083549 2.332104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560838 0.8877755 0.8543491 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4352217769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562610681375E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.001054996 -0.000003915 0.000326234 2 1 -0.000104818 0.000001700 0.000036527 3 6 -0.000965013 0.000000181 0.000276143 4 1 -0.000084200 0.000000261 0.000024873 5 6 -0.000964907 -0.000000259 0.000276109 6 1 -0.000084214 -0.000000264 0.000024887 7 6 -0.001054329 0.000003766 0.000325960 8 1 -0.000104735 -0.000001710 0.000036504 9 6 -0.000813214 0.000001787 0.000176612 10 6 -0.000814451 -0.000002070 0.000177365 11 1 -0.000069695 -0.000004398 -0.000009008 12 1 -0.000045285 -0.000000760 0.000022567 13 1 -0.000044994 0.000000889 0.000022496 14 1 -0.000069812 0.000004178 -0.000008776 15 6 0.000839593 0.000000175 -0.000087277 16 6 0.001048712 0.000000790 -0.000286046 17 6 0.001048764 -0.000000551 -0.000286126 18 1 0.000027352 -0.000000025 -0.000027247 19 1 0.000086171 -0.000000050 -0.000022833 20 1 0.000086167 0.000000073 -0.000022837 21 1 0.000070193 0.000000061 0.000038481 22 8 0.001533658 0.000001750 -0.000507095 23 8 0.001534053 -0.000001609 -0.000507514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534053 RMS 0.000453878 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002393154 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.73037 # 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 -1.561338 -1.420422 0.347459 2 1 0 -1.555044 -2.509336 0.366279 3 6 0 -2.139727 -0.732057 -0.648371 4 1 0 -2.635201 -1.225210 -1.481136 5 6 0 -2.140464 0.729698 -0.649626 6 1 0 -2.636542 1.220919 -1.483173 7 6 0 -1.562651 1.420358 0.344949 8 1 0 -1.557461 2.509308 0.361898 9 6 0 -0.870198 0.772637 1.506330 10 6 0 -0.869761 -0.770005 1.507857 11 1 0 0.180408 1.140969 1.522961 12 1 0 -1.333354 -1.135968 2.447390 13 1 0 -1.333540 1.140188 2.445361 14 1 0 0.181039 -1.137696 1.525726 15 6 0 2.468111 0.000795 0.395039 16 6 0 1.016865 0.671407 -1.244962 17 6 0 1.017235 -0.673070 -1.243952 18 1 0 2.198376 0.001518 1.458358 19 1 0 0.528362 1.448037 -1.791834 20 1 0 0.529173 -1.450788 -1.789669 21 1 0 3.542506 0.000918 0.168089 22 8 0 1.863551 1.166246 -0.237085 23 8 0 1.864187 -1.165932 -0.235333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089095 0.000000 3 C 1.341662 2.128401 0.000000 4 H 2.129566 2.495729 1.087287 0.000000 5 C 2.439791 3.444724 1.461756 2.181247 0.000000 6 H 3.388799 4.301734 2.181246 2.446130 1.087287 7 C 2.840781 3.929759 2.439793 3.388802 1.341662 8 H 3.929759 5.018647 3.444724 4.301735 2.128399 9 C 2.574910 3.541197 2.918654 4.003946 2.502711 10 C 1.499281 2.190453 2.502713 3.501153 2.918652 11 H 3.313036 4.204097 3.688622 4.748795 3.205576 12 H 2.131338 2.503260 3.224456 4.139576 3.704544 13 H 3.318103 4.206028 3.704918 4.765166 3.224682 14 H 2.122292 2.497938 3.205807 4.120690 3.688996 15 C 4.273007 4.742084 4.780999 5.573770 4.781379 16 C 3.682212 4.396355 3.505668 4.121956 3.213495 17 C 3.120924 3.547018 3.213193 3.701541 3.506001 18 H 4.170307 4.645986 4.878071 5.788692 4.878460 19 H 4.143848 4.965766 3.630292 4.153422 2.990532 20 H 2.989729 3.180031 2.990346 3.187372 3.630589 21 H 5.301095 5.685567 5.787196 6.510561 5.787567 22 O 4.331560 5.055763 4.449601 5.244568 4.048815 23 O 3.484054 3.722608 4.048478 4.669050 4.449975 6 7 8 9 10 6 H 0.000000 7 C 2.129565 0.000000 8 H 2.495726 1.089094 0.000000 9 C 3.501151 1.499280 2.190453 0.000000 10 C 4.003943 2.574906 3.541194 1.542643 0.000000 11 H 4.120490 2.122268 2.498121 1.113426 2.180574 12 H 4.764719 3.317776 4.205656 2.177815 1.109761 13 H 4.139772 2.131365 2.503088 1.109756 2.177807 14 H 4.749242 3.313356 4.204464 2.180561 1.113416 15 C 5.574393 4.273723 4.743308 3.602085 3.601928 16 C 3.702174 3.121322 3.547821 3.337794 3.635250 17 C 4.122439 3.682779 4.397197 3.635454 3.338053 18 H 5.789298 4.171104 4.647316 3.164344 3.164042 19 H 3.188020 2.989806 3.180490 3.645548 4.214548 20 H 4.153758 4.144370 4.966452 4.214910 3.646116 21 H 6.511198 5.301766 5.686761 4.675297 4.675190 22 O 4.669750 3.484566 3.723698 3.266162 3.776888 23 O 5.245066 4.332301 5.056851 3.777340 3.266487 11 12 13 14 15 11 H 0.000000 12 H 2.886258 0.000000 13 H 1.772812 2.276157 0.000000 14 H 2.278667 1.772809 2.885903 0.000000 15 C 2.793885 4.467159 4.467056 2.793800 0.000000 16 C 2.929428 4.735356 4.400301 3.412942 2.290292 17 C 3.412744 4.400630 4.735512 2.930225 2.290289 18 H 2.318344 3.839944 3.839945 2.317757 1.096999 19 H 3.347122 5.302272 4.638456 4.220527 3.261831 20 H 4.220469 4.639050 5.302673 3.348294 3.261828 21 H 3.799882 5.501066 5.500885 3.799879 1.098103 22 O 2.435441 4.767263 4.173439 3.353580 1.457171 23 O 3.353878 4.173986 4.767574 2.436208 1.457170 16 17 18 19 20 16 C 0.000000 17 C 1.344477 0.000000 18 H 3.025336 3.025333 0.000000 19 H 1.068109 2.244608 3.930027 0.000000 20 H 2.244607 1.068109 3.930027 2.898825 0.000000 21 H 2.970712 2.970709 1.863191 3.875631 3.875622 22 O 1.406257 2.261219 2.084041 2.068666 3.322642 23 O 2.261220 1.406254 2.084037 3.322642 2.068663 21 22 23 21 H 0.000000 22 O 2.083518 0.000000 23 O 2.083518 2.332178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558222 0.8793537 0.8466012 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9026645212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565210410288E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000918644 -0.000003110 0.000255370 2 1 -0.000087872 0.000000955 0.000027492 3 6 -0.000913432 0.000000515 0.000251932 4 1 -0.000082363 0.000000246 0.000024514 5 6 -0.000913436 -0.000000604 0.000251973 6 1 -0.000082392 -0.000000249 0.000024541 7 6 -0.000918174 0.000002949 0.000255202 8 1 -0.000087819 -0.000000968 0.000027484 9 6 -0.000700033 0.000001509 0.000118969 10 6 -0.000701277 -0.000001787 0.000119728 11 1 -0.000060360 -0.000003412 -0.000009831 12 1 -0.000039329 -0.000000434 0.000016553 13 1 -0.000039019 0.000000559 0.000016488 14 1 -0.000060475 0.000003199 -0.000009579 15 6 0.000799786 0.000000147 -0.000099297 16 6 0.000905585 0.000000966 -0.000202536 17 6 0.000905625 -0.000000697 -0.000202603 18 1 0.000035228 -0.000000022 -0.000023041 19 1 0.000073161 -0.000000044 -0.000014716 20 1 0.000073166 0.000000069 -0.000014727 21 1 0.000066699 0.000000050 0.000025407 22 8 0.001372515 0.000001175 -0.000419472 23 8 0.001372858 -0.000001010 -0.000419851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372858 RMS 0.000402470 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002108684 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98805 # 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 -1.572276 -1.420442 0.350281 2 1 0 -1.567319 -2.509344 0.369855 3 6 0 -2.150984 -0.732058 -0.645302 4 1 0 -2.647510 -1.225193 -1.477472 5 6 0 -2.151721 0.729698 -0.646556 6 1 0 -2.648857 1.220901 -1.479505 7 6 0 -1.573584 1.420375 0.347769 8 1 0 -1.569732 2.509313 0.365473 9 6 0 -0.878434 0.772638 1.507504 10 6 0 -0.878013 -0.770011 1.509040 11 1 0 0.172413 1.140467 1.521128 12 1 0 -1.339000 -1.136073 2.449799 13 1 0 -1.339140 1.140314 2.447765 14 1 0 0.173021 -1.137225 1.523932 15 6 0 2.478016 0.000797 0.393715 16 6 0 1.027556 0.671406 -1.247074 17 6 0 1.027927 -0.673065 -1.246064 18 1 0 2.204072 0.001516 1.455979 19 1 0 0.538364 1.448008 -1.793394 20 1 0 0.539175 -1.450755 -1.791230 21 1 0 3.553239 0.000925 0.170921 22 8 0 1.875908 1.166277 -0.240715 23 8 0 1.876546 -1.165961 -0.238966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089089 0.000000 3 C 1.341626 2.128368 0.000000 4 H 2.129538 2.495691 1.087302 0.000000 5 C 2.439783 3.444708 1.461758 2.181244 0.000000 6 H 3.388781 4.301695 2.181244 2.446095 1.087303 7 C 2.840818 3.929786 2.439786 3.388784 1.341626 8 H 3.929785 5.018660 3.444708 4.301696 2.128367 9 C 2.574914 3.541216 2.918573 4.003878 2.502614 10 C 1.499262 2.190472 2.502616 3.501081 2.918571 11 H 3.312563 4.203952 3.687539 4.747622 3.204557 12 H 2.131492 2.502832 3.225243 4.140483 3.705271 13 H 3.318322 4.205922 3.705662 4.766019 3.225479 14 H 2.122200 2.498678 3.204799 4.119656 3.687933 15 C 4.292630 4.760894 4.800445 5.592442 4.800826 16 C 3.699526 4.411916 3.526323 4.142014 3.236019 17 C 3.141328 3.566288 3.235717 3.723872 3.526658 18 H 4.183937 4.659128 4.890810 5.800672 4.891200 19 H 4.156699 4.977367 3.647382 4.170803 3.011272 20 H 3.007526 3.198158 3.011084 3.210028 3.647681 21 H 5.321969 5.706237 5.808756 6.532216 5.809126 22 O 4.350903 5.073341 4.470260 5.264029 4.071499 23 O 3.508040 3.746405 4.071164 4.690894 4.470637 6 7 8 9 10 6 H 0.000000 7 C 2.129538 0.000000 8 H 2.495688 1.089089 0.000000 9 C 3.501079 1.499260 2.190472 0.000000 10 C 4.003876 2.574910 3.541213 1.542650 0.000000 11 H 4.119445 2.122174 2.498869 1.113446 2.180244 12 H 4.765551 3.317979 4.205531 2.177893 1.109746 13 H 4.140688 2.131521 2.502653 1.109741 2.177885 14 H 4.748093 3.312900 4.204338 2.180231 1.113436 15 C 5.593070 4.293341 4.762113 3.619672 3.619534 16 C 3.724510 3.141720 3.567087 3.351230 3.647607 17 C 4.142504 3.700088 4.412756 3.647795 3.351508 18 H 5.801283 4.184731 4.660455 3.177912 3.177627 19 H 3.210682 3.007601 3.198615 3.655047 4.222772 20 H 4.171147 4.157217 4.978051 4.223120 3.655629 21 H 6.532858 5.322633 5.707424 4.692731 4.692643 22 O 4.691597 3.508543 3.747485 3.285973 3.794065 23 O 5.264534 4.351642 5.074428 3.794501 3.286320 11 12 13 14 15 11 H 0.000000 12 H 2.886075 0.000000 13 H 1.772977 2.276387 0.000000 14 H 2.277694 1.772974 2.885703 0.000000 15 C 2.808152 4.482138 4.481998 2.808111 0.000000 16 C 2.935001 4.747044 4.412817 3.417579 2.290358 17 C 3.417332 4.413175 4.747180 2.935845 2.290355 18 H 2.330041 3.851641 3.851603 2.329488 1.097020 19 H 3.348814 5.310993 4.648346 4.221558 3.261919 20 H 4.221453 4.648967 5.311382 3.350026 3.261915 21 H 3.814656 5.515437 5.515215 3.814695 1.098062 22 O 2.450847 4.782813 4.191077 3.364509 1.457182 23 O 3.364760 4.191668 4.783102 2.451659 1.457180 16 17 18 19 20 16 C 0.000000 17 C 1.344471 0.000000 18 H 3.023150 3.023147 0.000000 19 H 1.068122 2.244592 3.927511 0.000000 20 H 2.244591 1.068122 3.927511 2.898764 0.000000 21 H 2.973101 2.973098 1.863231 3.878409 3.878401 22 O 1.406185 2.261190 2.084017 2.068625 3.322620 23 O 2.261191 1.406182 2.084014 3.322621 2.068621 21 22 23 21 H 0.000000 22 O 2.083490 0.000000 23 O 2.083489 2.332238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560502 0.8710436 0.8388393 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3790845787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567515286239E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000804191 -0.000002214 0.000197321 2 1 -0.000074555 0.000000546 0.000020574 3 6 -0.000859497 0.000000403 0.000228122 4 1 -0.000079724 0.000000274 0.000023956 5 6 -0.000859620 -0.000000497 0.000228247 6 1 -0.000079779 -0.000000278 0.000024001 7 6 -0.000803876 0.000002045 0.000197245 8 1 -0.000074538 -0.000000564 0.000020585 9 6 -0.000596050 0.000001417 0.000066946 10 6 -0.000597312 -0.000001678 0.000067719 11 1 -0.000051852 -0.000002708 -0.000011921 12 1 -0.000032599 -0.000000165 0.000011429 13 1 -0.000032270 0.000000288 0.000011361 14 1 -0.000051963 0.000002493 -0.000011648 15 6 0.000760910 0.000000120 -0.000108333 16 6 0.000779115 0.000001090 -0.000130909 17 6 0.000779189 -0.000000799 -0.000131001 18 1 0.000041671 -0.000000015 -0.000018918 19 1 0.000061680 -0.000000073 -0.000007688 20 1 0.000061683 0.000000103 -0.000007699 21 1 0.000063611 0.000000036 0.000014073 22 8 0.001224824 0.000000767 -0.000341552 23 8 0.001225142 -0.000000592 -0.000341910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225142 RMS 0.000357033 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001811232 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24572 # 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 -1.583083 -1.420459 0.352709 2 1 0 -1.579122 -2.509351 0.372845 3 6 0 -2.162883 -0.732059 -0.642185 4 1 0 -2.660893 -1.225178 -1.473498 5 6 0 -2.163623 0.729698 -0.643437 6 1 0 -2.662251 1.220886 -1.475522 7 6 0 -1.584388 1.420391 0.350197 8 1 0 -1.581534 2.509318 0.368465 9 6 0 -0.886284 0.772640 1.508126 10 6 0 -0.885881 -0.770016 1.509674 11 1 0 0.164774 1.140008 1.518673 12 1 0 -1.344173 -1.136150 2.451710 13 1 0 -1.344257 1.140415 2.449672 14 1 0 0.165357 -1.136799 1.521524 15 6 0 2.488618 0.000798 0.392122 16 6 0 1.037886 0.671406 -1.248505 17 6 0 1.038258 -0.673061 -1.247497 18 1 0 2.211544 0.001514 1.453590 19 1 0 0.547795 1.447985 -1.794079 20 1 0 0.548607 -1.450726 -1.791918 21 1 0 3.564435 0.000931 0.172396 22 8 0 1.888322 1.166301 -0.244006 23 8 0 1.888963 -1.165983 -0.242261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 C 1.341595 2.128339 0.000000 4 H 2.129517 2.495659 1.087318 0.000000 5 C 2.439777 3.444693 1.461758 2.181242 0.000000 6 H 3.388766 4.301662 2.181241 2.446065 1.087318 7 C 2.840851 3.929810 2.439779 3.388769 1.341595 8 H 3.929809 5.018671 3.444693 4.301663 2.128338 9 C 2.574917 3.541235 2.918503 4.003822 2.502531 10 C 1.499245 2.190490 2.502533 3.501022 2.918502 11 H 3.312170 4.203797 3.686723 4.746744 3.203827 12 H 2.131599 2.502512 3.225797 4.141128 3.705783 13 H 3.318489 4.205849 3.706196 4.766636 3.226046 14 H 2.122177 2.499313 3.204084 4.118939 3.687142 15 C 4.312804 4.779929 4.821134 5.612577 4.821517 16 C 3.716083 4.426592 3.547149 4.162766 3.258706 17 C 3.160806 3.584431 3.258403 3.746949 3.547487 18 H 4.199184 4.673500 4.905713 5.814917 4.906105 19 H 4.168611 4.987970 3.664319 4.188586 3.031782 20 H 3.023978 3.214671 3.031591 3.233134 3.664621 21 H 5.343202 5.726942 5.831208 6.554923 5.831581 22 O 4.370132 5.090587 4.491612 5.284522 4.094926 23 O 3.531835 3.769696 4.094593 4.713877 4.491993 6 7 8 9 10 6 H 0.000000 7 C 2.129517 0.000000 8 H 2.495656 1.089084 0.000000 9 C 3.501019 1.499243 2.190490 0.000000 10 C 4.003820 2.574914 3.541231 1.542657 0.000000 11 H 4.118715 2.122150 2.499515 1.113461 2.179942 12 H 4.766142 3.318126 4.205435 2.177956 1.109738 13 H 4.141345 2.131630 2.502322 1.109733 2.177947 14 H 4.747245 3.312527 4.204205 2.179928 1.113450 15 C 5.613213 4.313512 4.781147 3.637468 3.637351 16 C 3.747597 3.161195 3.585230 3.363286 3.658706 17 C 4.163267 3.716644 4.427435 3.658876 3.363585 18 H 5.815535 4.199975 4.674828 3.192828 3.192561 19 H 3.233798 3.024052 3.215131 3.662954 4.229626 20 H 4.188941 4.169129 4.988658 4.229959 3.663554 21 H 6.555573 5.343862 5.728127 4.710479 4.710412 22 O 4.714586 3.532330 3.770771 3.305053 3.810632 23 O 5.285038 4.370870 5.091677 3.811051 3.305424 11 12 13 14 15 11 H 0.000000 12 H 2.885892 0.000000 13 H 1.773115 2.276566 0.000000 14 H 2.276809 1.773112 2.885498 0.000000 15 C 2.822617 4.497204 4.497018 2.822627 0.000000 16 C 2.939249 4.757422 4.423923 3.421108 2.290414 17 C 3.420802 4.424315 4.757535 2.940151 2.290411 18 H 2.343005 3.864408 3.864324 2.342489 1.097035 19 H 3.349012 5.318273 4.656596 4.221444 3.261996 20 H 4.221284 4.657247 5.318649 3.350273 3.261992 21 H 3.829837 5.530159 5.529889 3.829923 1.098026 22 O 2.465430 4.797623 4.207866 3.374904 1.457193 23 O 3.375102 4.208508 4.797884 2.466295 1.457191 16 17 18 19 20 16 C 0.000000 17 C 1.344467 0.000000 18 H 3.021183 3.021180 0.000000 19 H 1.068136 2.244580 3.925264 0.000000 20 H 2.244579 1.068136 3.925262 2.898712 0.000000 21 H 2.975222 2.975219 1.863269 3.880864 3.880857 22 O 1.406122 2.261162 2.083995 2.068594 3.322604 23 O 2.261163 1.406119 2.083992 3.322604 2.068591 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083466 2.332285 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567982 0.8628747 0.8310900 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8669549834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569562342434E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000707482 -0.000001149 0.000149682 2 1 -0.000063999 0.000000364 0.000015268 3 6 -0.000805168 -0.000000033 0.000205599 4 1 -0.000076534 0.000000340 0.000023343 5 6 -0.000805397 -0.000000057 0.000205791 6 1 -0.000076603 -0.000000347 0.000023402 7 6 -0.000707341 0.000000977 0.000149713 8 1 -0.000064009 -0.000000383 0.000015293 9 6 -0.000501877 0.000001481 0.000020735 10 6 -0.000503158 -0.000001722 0.000021530 11 1 -0.000044250 -0.000002227 -0.000014694 12 1 -0.000025642 0.000000060 0.000007010 13 1 -0.000025290 0.000000058 0.000006937 14 1 -0.000044349 0.000002013 -0.000014401 15 6 0.000722475 0.000000091 -0.000114409 16 6 0.000667691 0.000001180 -0.000069674 17 6 0.000667777 -0.000000877 -0.000069781 18 1 0.000046643 -0.000000010 -0.000015188 19 1 0.000051584 -0.000000147 -0.000001599 20 1 0.000051587 0.000000179 -0.000001608 21 1 0.000060615 0.000000026 0.000004583 22 8 0.001091206 0.000000444 -0.000273588 23 8 0.001091521 -0.000000260 -0.000273941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091521 RMS 0.000317153 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001613282 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.50338 # 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 -1.593780 -1.420475 0.354749 2 1 0 -1.590562 -2.509357 0.375308 3 6 0 -2.175385 -0.732060 -0.639044 4 1 0 -2.675319 -1.225164 -1.469231 5 6 0 -2.176130 0.729697 -0.640293 6 1 0 -2.676693 1.220872 -1.471244 7 6 0 -1.595084 1.420404 0.352238 8 1 0 -1.592979 2.509322 0.370935 9 6 0 -0.893661 0.772640 1.508133 10 6 0 -0.893278 -0.770021 1.509694 11 1 0 0.157586 1.139584 1.515396 12 1 0 -1.348665 -1.136205 2.453115 13 1 0 -1.348684 1.140497 2.451073 14 1 0 0.158139 -1.136413 1.518304 15 6 0 2.499908 0.000800 0.390266 16 6 0 1.047799 0.671407 -1.249211 17 6 0 1.048172 -0.673057 -1.248204 18 1 0 2.220834 0.001513 1.451220 19 1 0 0.556574 1.447966 -1.793822 20 1 0 0.557388 -1.450701 -1.791663 21 1 0 3.576085 0.000935 0.172466 22 8 0 1.900747 1.166319 -0.246929 23 8 0 1.901393 -1.165999 -0.245188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 C 1.341569 2.128313 0.000000 4 H 2.129501 2.495631 1.087334 0.000000 5 C 2.439771 3.444678 1.461758 2.181241 0.000000 6 H 3.388756 4.301633 2.181240 2.446037 1.087334 7 C 2.840881 3.929832 2.439773 3.388759 1.341569 8 H 3.929831 5.018682 3.444679 4.301634 2.128312 9 C 2.574921 3.541253 2.918443 4.003776 2.502459 10 C 1.499230 2.190508 2.502462 3.500974 2.918443 11 H 3.311841 4.203641 3.686112 4.746091 3.203315 12 H 2.131673 2.502268 3.226182 4.141584 3.706139 13 H 3.318618 4.205799 3.706579 4.767084 3.226448 14 H 2.122209 2.499874 3.203590 4.118462 3.686559 15 C 4.333540 4.799277 4.843029 5.634154 4.843416 16 C 3.731836 4.440414 3.568044 4.184137 3.281447 17 C 3.179309 3.601488 3.281140 3.770685 3.568388 18 H 4.216109 4.689221 4.922812 5.831474 4.923207 19 H 4.179514 4.997573 3.680982 4.206676 3.051919 20 H 3.039000 3.229583 3.051724 3.256566 3.681291 21 H 5.364806 5.747779 5.854506 6.578643 5.854882 22 O 4.389219 5.107545 4.513585 5.305996 4.119017 23 O 3.555406 3.792543 4.118682 4.737939 4.513974 6 7 8 9 10 6 H 0.000000 7 C 2.129501 0.000000 8 H 2.495628 1.089080 0.000000 9 C 3.500971 1.499228 2.190508 0.000000 10 C 4.003775 2.574917 3.541249 1.542663 0.000000 11 H 4.118223 2.122180 2.500090 1.113472 2.179665 12 H 4.766557 3.318231 4.205358 2.178007 1.109735 13 H 4.141815 2.131705 2.502066 1.109730 2.177997 14 H 4.746626 3.312222 4.204076 2.179650 1.113461 15 C 5.634802 4.334246 4.800499 3.655363 3.655270 16 C 3.771346 3.179696 3.602293 3.373790 3.668385 17 C 4.184654 3.732398 4.441264 3.668535 3.374112 18 H 5.832101 4.216900 4.690554 3.209043 3.208797 19 H 3.257245 3.039073 3.230051 3.669080 4.234945 20 H 4.207047 4.180035 4.998269 4.235262 3.669702 21 H 6.579306 5.365464 5.748967 4.728442 4.728399 22 O 4.738658 3.555896 3.793618 3.323242 3.826449 23 O 5.306527 4.389960 5.108642 3.826850 3.323641 11 12 13 14 15 11 H 0.000000 12 H 2.885711 0.000000 13 H 1.773229 2.276704 0.000000 14 H 2.276000 1.773226 2.885290 0.000000 15 C 2.837115 4.512166 4.511928 2.837183 0.000000 16 C 2.941891 4.766311 4.433427 3.423280 2.290463 17 C 3.422908 4.433859 4.766398 2.942860 2.290460 18 H 2.357184 3.878082 3.877944 2.356711 1.097045 19 H 3.347419 5.323942 4.663011 4.219946 3.262067 20 H 4.219723 4.663699 5.324305 3.348740 3.262063 21 H 3.845273 5.545054 5.544728 3.845413 1.097995 22 O 2.478934 4.811500 4.223586 3.384569 1.457205 23 O 3.384706 4.224288 4.811730 2.479862 1.457203 16 17 18 19 20 16 C 0.000000 17 C 1.344464 0.000000 18 H 3.019453 3.019449 0.000000 19 H 1.068151 2.244572 3.923300 0.000000 20 H 2.244571 1.068151 3.923298 2.898669 0.000000 21 H 2.977067 2.977065 1.863309 3.882993 3.882987 22 O 1.406068 2.261137 2.083972 2.068575 3.322591 23 O 2.261137 1.406065 2.083970 3.322592 2.068572 21 22 23 21 H 0.000000 22 O 2.083451 0.000000 23 O 2.083451 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580954 0.8548788 0.8233832 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3689180928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571385390862E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000625001 0.000000109 0.000110416 2 1 -0.000055482 0.000000326 0.000011156 3 6 -0.000752044 -0.000000725 0.000185049 4 1 -0.000073017 0.000000452 0.000022799 5 6 -0.000752378 0.000000642 0.000185304 6 1 -0.000073100 -0.000000459 0.000022875 7 6 -0.000625019 -0.000000283 0.000110545 8 1 -0.000055519 -0.000000345 0.000011197 9 6 -0.000417732 0.000001692 -0.000019655 10 6 -0.000419030 -0.000001907 -0.000018833 11 1 -0.000037611 -0.000001933 -0.000017680 12 1 -0.000018867 0.000000266 0.000003127 13 1 -0.000018490 -0.000000147 0.000003044 14 1 -0.000037695 0.000001713 -0.000017365 15 6 0.000684159 0.000000072 -0.000117690 16 6 0.000569958 0.000001229 -0.000017643 17 6 0.000570037 -0.000000923 -0.000017738 18 1 0.000050202 -0.000000009 -0.000012093 19 1 0.000042768 -0.000000268 0.000003669 20 1 0.000042777 0.000000301 0.000003654 21 1 0.000057446 0.000000020 -0.000003075 22 8 0.000971667 0.000000103 -0.000215357 23 8 0.000971972 0.000000076 -0.000215708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971972 RMS 0.000282403 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687984 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76103 # 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 -1.604364 -1.420490 0.356402 2 1 0 -1.601708 -2.509364 0.377287 3 6 0 -2.188445 -0.732061 -0.635899 4 1 0 -2.690750 -1.225152 -1.464680 5 6 0 -2.189196 0.729696 -0.637142 6 1 0 -2.692146 1.220859 -1.466678 7 6 0 -1.605670 1.420416 0.353894 8 1 0 -1.604137 2.509325 0.372923 9 6 0 -0.900482 0.772641 1.507473 10 6 0 -0.900123 -0.770027 1.509049 11 1 0 0.150932 1.139192 1.511141 12 1 0 -1.352305 -1.136243 2.453999 13 1 0 -1.352246 1.140567 2.451952 14 1 0 0.151453 -1.136063 1.514118 15 6 0 2.511853 0.000801 0.388163 16 6 0 1.057235 0.671408 -1.249150 17 6 0 1.057609 -0.673052 -1.248146 18 1 0 2.231915 0.001511 1.448896 19 1 0 0.564622 1.447951 -1.792563 20 1 0 0.565437 -1.450679 -1.790407 21 1 0 3.588161 0.000939 0.171135 22 8 0 1.913139 1.166331 -0.249462 23 8 0 1.913789 -1.166009 -0.247727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089078 0.000000 3 C 1.341547 2.128289 0.000000 4 H 2.129492 2.495607 1.087349 0.000000 5 C 2.439766 3.444665 1.461757 2.181240 0.000000 6 H 3.388749 4.301607 2.181239 2.446012 1.087350 7 C 2.840907 3.929851 2.439768 3.388752 1.341547 8 H 3.929850 5.018692 3.444666 4.301609 2.128287 9 C 2.574925 3.541270 2.918393 4.003740 2.502399 10 C 1.499217 2.190526 2.502402 3.500936 2.918393 11 H 3.311564 4.203491 3.685655 4.745608 3.202969 12 H 2.131723 2.502078 3.226447 4.141906 3.706382 13 H 3.318720 4.205765 3.706857 4.767413 3.226733 14 H 2.122285 2.500383 3.203265 4.118166 3.686138 15 C 4.354804 4.818966 4.866065 5.657126 4.866457 16 C 3.746724 4.453379 3.588904 4.206041 3.304128 17 C 3.196770 3.617463 3.303815 3.794983 3.589258 18 H 4.234698 4.706327 4.942072 5.850322 4.942473 19 H 4.189332 5.006154 3.697255 4.224977 3.071547 20 H 3.052497 3.242874 3.071346 3.280200 3.697575 21 H 5.386752 5.768783 5.878585 6.603326 5.878967 22 O 4.408123 5.124227 4.536101 5.328390 4.143682 23 O 3.578705 3.814966 4.143345 4.763009 4.536500 6 7 8 9 10 6 H 0.000000 7 C 2.129491 0.000000 8 H 2.495605 1.089077 0.000000 9 C 3.500933 1.499216 2.190526 0.000000 10 C 4.003739 2.574921 3.541266 1.542669 0.000000 11 H 4.117908 2.122254 2.500615 1.113484 2.179412 12 H 4.766845 3.318304 4.205290 2.178048 1.109735 13 H 4.142154 2.131757 2.501861 1.109730 2.178038 14 H 4.746185 3.311976 4.203959 2.179395 1.113472 15 C 5.657790 4.355512 4.820197 3.673231 3.673165 16 C 3.795664 3.197159 3.618282 3.382584 3.676499 17 C 4.206580 3.747292 4.454243 3.676627 3.382934 18 H 5.850962 4.235491 4.707669 3.226451 3.226229 19 H 3.280900 3.052573 3.243356 3.673256 4.238578 20 H 4.225371 4.189859 5.006864 4.238878 3.673904 21 H 6.604005 5.387411 5.769980 4.746498 4.746482 22 O 4.763742 3.579193 3.816049 3.340402 3.841392 23 O 5.328941 4.408870 5.125338 3.841772 3.340833 11 12 13 14 15 11 H 0.000000 12 H 2.885534 0.000000 13 H 1.773323 2.276811 0.000000 14 H 2.275256 1.773320 2.885080 0.000000 15 C 2.851484 4.526838 4.526539 2.851618 0.000000 16 C 2.942688 4.773552 4.441156 3.423893 2.290508 17 C 3.423442 4.441633 4.773609 2.943739 2.290504 18 H 2.372484 3.892474 3.892272 2.372057 1.097051 19 H 3.343790 5.327847 4.667416 4.216868 3.262134 20 H 4.216570 4.668146 5.328196 3.345183 3.262131 21 H 3.860799 5.559933 5.559541 3.861002 1.097970 22 O 2.491151 4.824280 4.238047 3.393343 1.457219 23 O 3.393410 4.238818 4.824473 2.492152 1.457217 16 17 18 19 20 16 C 0.000000 17 C 1.344461 0.000000 18 H 3.017962 3.017957 0.000000 19 H 1.068168 2.244567 3.921621 0.000000 20 H 2.244566 1.068168 3.921618 2.898630 0.000000 21 H 2.978645 2.978643 1.863351 3.884809 3.884803 22 O 1.406022 2.261113 2.083950 2.068567 3.322582 23 O 2.261114 1.406019 2.083947 3.322583 2.068563 21 22 23 21 H 0.000000 22 O 2.083444 0.000000 23 O 2.083443 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599668 0.8470889 0.8157512 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8876878721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573015078654E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.36D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000554066 0.000001579 0.000077958 2 1 -0.000048476 0.000000378 0.000007934 3 6 -0.000701175 -0.000001615 0.000166882 4 1 -0.000069316 0.000000607 0.000022404 5 6 -0.000701614 0.000001545 0.000167201 6 1 -0.000069413 -0.000000616 0.000022499 7 6 -0.000554235 -0.000001746 0.000078191 8 1 -0.000048539 -0.000000399 0.000007993 9 6 -0.000343507 0.000002040 -0.000054365 10 6 -0.000344828 -0.000002217 -0.000053509 11 1 -0.000031960 -0.000001774 -0.000020558 12 1 -0.000012538 0.000000468 -0.000000344 13 1 -0.000012133 -0.000000352 -0.000000447 14 1 -0.000032023 0.000001546 -0.000020220 15 6 0.000645888 0.000000052 -0.000118517 16 6 0.000484793 0.000001248 0.000026141 17 6 0.000484880 -0.000000949 0.000026041 18 1 0.000052472 -0.000000009 -0.000009790 19 1 0.000035167 -0.000000439 0.000008188 20 1 0.000035179 0.000000471 0.000008171 21 1 0.000053936 0.000000015 -0.000008992 22 8 0.000865605 -0.000000347 -0.000166258 23 8 0.000865903 0.000000513 -0.000166602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865903 RMS 0.000252325 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002207395 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01867 # 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 -1.614818 -1.420503 0.357669 2 1 0 -1.612590 -2.509370 0.378809 3 6 0 -2.202009 -0.732061 -0.632761 4 1 0 -2.707134 -1.225141 -1.459855 5 6 0 -2.202770 0.729695 -0.633998 6 1 0 -2.708558 1.220847 -1.461833 7 6 0 -1.616130 1.420426 0.355165 8 1 0 -1.615038 2.509328 0.374460 9 6 0 -0.906681 0.772641 1.506109 10 6 0 -0.906348 -0.770032 1.507703 11 1 0 0.144883 1.138825 1.505800 12 1 0 -1.354962 -1.136266 2.454347 13 1 0 -1.354811 1.140626 2.452296 14 1 0 0.145366 -1.135744 1.508858 15 6 0 2.524393 0.000802 0.385838 16 6 0 1.066139 0.671409 -1.248298 17 6 0 1.066515 -0.673048 -1.247295 18 1 0 2.244699 0.001509 1.446640 19 1 0 0.571871 1.447937 -1.790264 20 1 0 0.572689 -1.450657 -1.788112 21 1 0 3.600608 0.000942 0.168454 22 8 0 1.925452 1.166340 -0.251596 23 8 0 1.926106 -1.166015 -0.249865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.341528 2.128266 0.000000 4 H 2.129487 2.495587 1.087365 0.000000 5 C 2.439763 3.444653 1.461757 2.181240 0.000000 6 H 3.388744 4.301585 2.181239 2.445990 1.087365 7 C 2.840930 3.929868 2.439765 3.388747 1.341529 8 H 3.929867 5.018701 3.444653 4.301587 2.128265 9 C 2.574928 3.541287 2.918351 4.003712 2.502349 10 C 1.499206 2.190543 2.502352 3.500907 2.918351 11 H 3.311331 4.203350 3.685317 4.745255 3.202749 12 H 2.131754 2.501928 3.226625 4.142131 3.706544 13 H 3.318803 4.205743 3.707059 4.767658 3.226935 14 H 2.122397 2.500854 3.203071 4.118010 3.685843 15 C 4.376524 4.838971 4.890144 5.681407 4.890544 16 C 3.760685 4.465470 3.609627 4.228386 3.326639 17 C 3.213121 3.632341 3.326317 3.819740 3.609993 18 H 4.254862 4.724771 4.963391 5.871374 4.963798 19 H 4.197996 5.013684 3.713033 4.243394 3.090543 20 H 3.064388 3.254515 3.090334 3.303914 3.713367 21 H 5.408971 5.789935 5.903355 6.628897 5.903745 22 O 4.426790 5.140622 4.559073 5.351628 4.168826 23 O 3.601667 3.836953 4.168484 4.788997 4.559484 6 7 8 9 10 6 H 0.000000 7 C 2.129487 0.000000 8 H 2.495585 1.089074 0.000000 9 C 3.500904 1.499205 2.190543 0.000000 10 C 4.003712 2.574925 3.541283 1.542674 0.000000 11 H 4.117730 2.122363 2.501106 1.113498 2.179180 12 H 4.767041 3.318350 4.205227 2.178082 1.109738 13 H 4.142400 2.131792 2.501693 1.109732 2.178071 14 H 4.745883 3.311778 4.203859 2.179161 1.113485 15 C 5.682093 4.377237 4.840219 3.690936 3.690900 16 C 3.820447 3.213516 3.633180 3.389546 3.682933 17 C 4.228953 3.761262 4.466356 3.683036 3.389927 18 H 5.872032 4.255660 4.726129 3.244900 3.244704 19 H 3.304641 3.064469 3.255019 3.675352 4.240412 20 H 4.243816 4.198533 5.014414 4.240694 3.676030 21 H 6.629599 5.409634 5.791148 4.764503 4.764518 22 O 4.789749 3.602155 3.838051 3.356412 3.855354 23 O 5.352205 4.427547 5.141754 3.855712 3.356880 11 12 13 14 15 11 H 0.000000 12 H 2.885363 0.000000 13 H 1.773398 2.276894 0.000000 14 H 2.274571 1.773396 2.884869 0.000000 15 C 2.865568 4.541040 4.540669 2.865776 0.000000 16 C 2.941470 4.779017 4.446972 3.422796 2.290550 17 C 3.422254 4.447502 4.779039 2.942615 2.290547 18 H 2.388769 3.907373 3.907097 2.388392 1.097054 19 H 3.337949 5.329870 4.669674 4.212068 3.262202 20 H 4.211685 4.670454 5.330204 3.339429 3.262198 21 H 3.876249 5.574605 5.574136 3.876523 1.097950 22 O 2.501924 4.835828 4.251097 3.401101 1.457234 23 O 3.401088 4.251947 4.835979 2.503010 1.457232 16 17 18 19 20 16 C 0.000000 17 C 1.344458 0.000000 18 H 3.016697 3.016692 0.000000 19 H 1.068187 2.244563 3.920211 0.000000 20 H 2.244562 1.068187 3.920207 2.898595 0.000000 21 H 2.979974 2.979972 1.863396 3.886337 3.886333 22 O 1.405984 2.261092 2.083927 2.068569 3.322578 23 O 2.261093 1.405980 2.083925 3.322578 2.068565 21 22 23 21 H 0.000000 22 O 2.083444 0.000000 23 O 2.083443 2.332355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624295 0.8395376 0.8082273 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4258614067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574478813605E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000492651 0.000003258 0.000051115 2 1 -0.000042603 0.000000490 0.000005384 3 6 -0.000653135 -0.000002673 0.000151281 4 1 -0.000065531 0.000000803 0.000022202 5 6 -0.000653683 0.000002619 0.000151666 6 1 -0.000065641 -0.000000816 0.000022320 7 6 -0.000492963 -0.000003414 0.000051458 8 1 -0.000042691 -0.000000512 0.000005461 9 6 -0.000278869 0.000002514 -0.000083621 10 6 -0.000280212 -0.000002640 -0.000082727 11 1 -0.000027290 -0.000001717 -0.000023112 12 1 -0.000006817 0.000000679 -0.000003498 13 1 -0.000006382 -0.000000566 -0.000003628 14 1 -0.000027323 0.000001480 -0.000022752 15 6 0.000607729 0.000000036 -0.000117296 16 6 0.000411248 0.000001242 0.000062382 17 6 0.000411341 -0.000000962 0.000062285 18 1 0.000053627 -0.000000008 -0.000008322 19 1 0.000028718 -0.000000657 0.000012012 20 1 0.000028730 0.000000688 0.000011995 21 1 0.000050020 0.000000010 -0.000013347 22 8 0.000772038 -0.000000958 -0.000125455 23 8 0.000772339 0.000001103 -0.000125803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772339 RMS 0.000226433 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003039662 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27631 # 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 -1.625113 -1.420514 0.358552 2 1 0 -1.623210 -2.509376 0.379896 3 6 0 -2.216018 -0.732062 -0.629639 4 1 0 -2.724405 -1.225131 -1.454759 5 6 0 -2.216793 0.729694 -0.630866 6 1 0 -2.725866 1.220836 -1.456712 7 6 0 -1.626435 1.420434 0.356055 8 1 0 -1.625686 2.509331 0.375567 9 6 0 -0.912204 0.772642 1.504021 10 6 0 -0.911901 -0.770037 1.505635 11 1 0 0.139487 1.138483 1.499314 12 1 0 -1.356549 -1.136277 2.454151 13 1 0 -1.356292 1.140679 2.452096 14 1 0 0.139929 -1.135453 1.502467 15 6 0 2.537444 0.000802 0.383323 16 6 0 1.074471 0.671411 -1.246649 17 6 0 1.074850 -0.673043 -1.245649 18 1 0 2.259041 0.001507 1.444466 19 1 0 0.578279 1.447924 -1.786915 20 1 0 0.579101 -1.450636 -1.784767 21 1 0 3.613355 0.000944 0.164519 22 8 0 1.937640 1.166344 -0.253329 23 8 0 1.938299 -1.166017 -0.251604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 C 1.341513 2.128245 0.000000 4 H 2.129487 2.495571 1.087380 0.000000 5 C 2.439761 3.444642 1.461757 2.181240 0.000000 6 H 3.388743 4.301565 2.181240 2.445969 1.087381 7 C 2.840950 3.929884 2.439763 3.388746 1.341514 8 H 3.929882 5.018709 3.444642 4.301567 2.128244 9 C 2.574931 3.541303 2.918316 4.003691 2.502307 10 C 1.499197 2.190559 2.502311 3.500887 2.918317 11 H 3.311135 4.203222 3.685076 4.745007 3.202629 12 H 2.131772 2.501808 3.226738 4.142282 3.706643 13 H 3.318871 4.205729 3.707207 4.767840 3.227077 14 H 2.122540 2.501298 3.202982 4.117965 3.685652 15 C 4.398594 4.859223 4.915138 5.706882 4.915550 16 C 3.773669 4.476666 3.630118 4.251075 3.348882 17 C 3.228308 3.646100 3.348546 3.844849 3.630502 18 H 4.276448 4.744441 4.986602 5.894479 4.987019 19 H 4.205461 5.020144 3.728233 4.261839 3.108815 20 H 3.074620 3.264487 3.108595 3.327599 3.728586 21 H 5.431366 5.811171 5.928708 6.655262 5.929110 22 O 4.445160 5.156699 4.582404 5.375616 4.194343 23 O 3.624220 3.858466 4.193993 4.815795 4.582833 6 7 8 9 10 6 H 0.000000 7 C 2.129487 0.000000 8 H 2.495568 1.089072 0.000000 9 C 3.500884 1.499195 2.190560 0.000000 10 C 4.003691 2.574928 3.541298 1.542679 0.000000 11 H 4.117659 2.122503 2.501573 1.113515 2.178968 12 H 4.767165 3.318375 4.205164 2.178110 1.109742 13 H 4.142576 2.131813 2.501550 1.109735 2.178097 14 H 4.745695 3.311625 4.203778 2.178948 1.113501 15 C 5.707595 4.399316 4.860496 3.708338 3.708336 16 C 3.845589 3.228714 3.646970 3.394601 3.687616 17 C 4.251678 3.774261 4.477582 3.687692 3.395018 18 H 5.895159 4.277256 4.745822 3.264198 3.264031 19 H 3.328359 3.074710 3.265023 3.675296 4.240385 20 H 4.262299 4.206014 5.020904 4.240647 3.676010 21 H 6.655993 5.432038 5.812408 4.782307 4.782357 22 O 4.816574 3.624712 3.859587 3.371185 3.868256 23 O 5.376224 4.445932 5.157860 3.868589 3.371695 11 12 13 14 15 11 H 0.000000 12 H 2.885199 0.000000 13 H 1.773459 2.276957 0.000000 14 H 2.273938 1.773457 2.884658 0.000000 15 C 2.879227 4.554608 4.554154 2.879520 0.000000 16 C 2.938140 4.782627 4.450791 3.419908 2.290593 17 C 3.419261 4.451382 4.782610 2.939395 2.290589 18 H 2.405874 3.922564 3.922202 2.405552 1.097057 19 H 3.329803 5.329943 4.669709 4.205475 3.262272 20 H 4.204995 4.670545 5.330260 3.331385 3.262268 21 H 3.891455 5.588885 5.588327 3.891811 1.097934 22 O 2.511152 4.846049 4.262625 3.407764 1.457250 23 O 3.407661 4.263569 4.846150 2.512337 1.457249 16 17 18 19 20 16 C 0.000000 17 C 1.344454 0.000000 18 H 3.015639 3.015634 0.000000 19 H 1.068207 2.244561 3.919044 0.000000 20 H 2.244559 1.068207 3.919039 2.898561 0.000000 21 H 2.981082 2.981080 1.863446 3.887612 3.887608 22 O 1.405953 2.261073 2.083903 2.068582 3.322577 23 O 2.261074 1.405949 2.083901 3.322577 2.068578 21 22 23 21 H 0.000000 22 O 2.083453 0.000000 23 O 2.083451 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654891 0.8322531 0.8008439 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9856683885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575800641590E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000439247 0.000005130 0.000028998 2 1 -0.000037606 0.000000642 0.000003353 3 6 -0.000608109 -0.000003876 0.000138233 4 1 -0.000061716 0.000001037 0.000022202 5 6 -0.000608765 0.000003847 0.000138685 6 1 -0.000061836 -0.000001054 0.000022346 7 6 -0.000439702 -0.000005272 0.000029460 8 1 -0.000037719 -0.000000664 0.000003450 9 6 -0.000223325 0.000003094 -0.000107696 10 6 -0.000224689 -0.000003158 -0.000106760 11 1 -0.000023555 -0.000001731 -0.000025214 12 1 -0.000001790 0.000000901 -0.000006381 13 1 -0.000001322 -0.000000794 -0.000006546 14 1 -0.000023550 0.000001484 -0.000024835 15 6 0.000569852 0.000000017 -0.000114463 16 6 0.000348430 0.000001213 0.000091644 17 6 0.000348527 -0.000000960 0.000091551 18 1 0.000053850 -0.000000008 -0.000007631 19 1 0.000023353 -0.000000916 0.000015176 20 1 0.000023366 0.000000944 0.000015159 21 1 0.000045738 0.000000006 -0.000016353 22 8 0.000689752 -0.000001734 -0.000092017 23 8 0.000690062 0.000001853 -0.000092362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690062 RMS 0.000204210 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004187110 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53395 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635218 -1.420524 0.359062 2 1 0 -1.633556 -2.509381 0.380569 3 6 0 -2.230406 -0.732063 -0.626533 4 1 0 -2.742479 -1.225121 -1.449396 5 6 0 -2.231199 0.729694 -0.627748 6 1 0 -2.743986 1.220827 -1.451319 7 6 0 -1.636555 1.420441 0.356576 8 1 0 -1.636071 2.509333 0.376267 9 6 0 -0.917024 0.772642 1.501211 10 6 0 -0.916754 -0.770041 1.502849 11 1 0 0.134769 1.138163 1.491675 12 1 0 -1.357030 -1.136277 2.453410 13 1 0 -1.356650 1.140726 2.451351 14 1 0 0.135165 -1.135191 1.494941 15 6 0 2.550907 0.000802 0.380654 16 6 0 1.082213 0.671412 -1.244225 17 6 0 1.082594 -0.673039 -1.243227 18 1 0 2.274753 0.001505 1.442386 19 1 0 0.583839 1.447910 -1.782542 20 1 0 0.584666 -1.450615 -1.780399 21 1 0 3.626316 0.000946 0.159457 22 8 0 1.949659 1.166345 -0.254673 23 8 0 1.950324 -1.166016 -0.252954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.341502 2.128226 0.000000 4 H 2.129491 2.495557 1.087396 0.000000 5 C 2.439759 3.444631 1.461757 2.181242 0.000000 6 H 3.388743 4.301548 2.181241 2.445949 1.087396 7 C 2.840967 3.929897 2.439761 3.388747 1.341502 8 H 3.929895 5.018716 3.444632 4.301550 2.128225 9 C 2.574934 3.541318 2.918288 4.003677 2.502273 10 C 1.499188 2.190575 2.502277 3.500874 2.918290 11 H 3.310973 4.203107 3.684915 4.744847 3.202594 12 H 2.131778 2.501710 3.226798 4.142374 3.706691 13 H 3.318927 4.205722 3.707312 4.767975 3.227172 14 H 2.122709 2.501719 3.202982 4.118015 3.685550 15 C 4.420891 4.879626 4.940898 5.733403 4.941325 16 C 3.785652 4.486959 3.650306 4.274015 3.370777 17 C 3.242309 3.658734 3.370425 3.870205 3.650712 18 H 4.299260 4.765174 5.011488 5.919429 5.011917 19 H 4.211722 5.025539 3.742809 4.280243 3.126312 20 H 3.083195 3.272809 3.126077 3.351165 3.743187 21 H 5.453821 5.832400 5.954518 6.682305 5.954935 22 O 4.463173 5.172420 4.605994 5.400244 4.220121 23 O 3.646293 3.879456 4.219761 4.843281 4.606444 6 7 8 9 10 6 H 0.000000 7 C 2.129491 0.000000 8 H 2.495555 1.089070 0.000000 9 C 3.500871 1.499186 2.190576 0.000000 10 C 4.003678 2.574931 3.541313 1.542684 0.000000 11 H 4.117678 2.122668 2.502022 1.113537 2.178777 12 H 4.767231 3.318381 4.205099 2.178132 1.109747 13 H 4.142698 2.131823 2.501426 1.109740 2.178118 14 H 4.745606 3.311513 4.203720 2.178753 1.113522 15 C 5.734150 4.421628 4.880935 3.725309 3.725345 16 C 3.870988 3.242732 3.659647 3.397737 3.690538 17 C 4.274663 3.786264 4.487916 3.690584 3.398196 18 H 5.920136 4.300080 4.766587 3.284136 3.284000 19 H 3.351969 3.083299 3.273389 3.673094 4.238500 20 H 4.280750 4.212298 5.026338 4.238740 3.673848 21 H 6.683072 5.454506 5.833672 4.799767 4.799856 22 O 4.844092 3.646796 3.880613 3.384672 3.880052 23 O 5.400893 4.463966 5.173619 3.880358 3.385229 11 12 13 14 15 11 H 0.000000 12 H 2.885043 0.000000 13 H 1.773504 2.277004 0.000000 14 H 2.273356 1.773502 2.884447 0.000000 15 C 2.892348 4.567410 4.566861 2.892736 0.000000 16 C 2.932687 4.784365 4.452594 3.415222 2.290635 17 C 3.414456 4.453255 4.784304 2.934070 2.290631 18 H 2.423623 3.937837 3.937375 2.423360 1.097058 19 H 3.319353 5.328066 4.667517 4.197096 3.262345 20 H 4.196504 4.668419 5.328365 3.321053 3.262341 21 H 3.906273 5.602610 5.601949 3.906720 1.097922 22 O 2.518799 4.854892 4.272576 3.413298 1.457268 23 O 3.413094 4.273626 4.854936 2.520097 1.457266 16 17 18 19 20 16 C 0.000000 17 C 1.344451 0.000000 18 H 3.014764 3.014758 0.000000 19 H 1.068228 2.244558 3.918091 0.000000 20 H 2.244557 1.068229 3.918085 2.898526 0.000000 21 H 2.981997 2.981995 1.863500 3.888667 3.888664 22 O 1.405928 2.261056 2.083878 2.068605 3.322579 23 O 2.261057 1.405924 2.083876 3.322579 2.068601 21 22 23 21 H 0.000000 22 O 2.083468 0.000000 23 O 2.083466 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691378 0.8252566 0.7936287 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5686977041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577001143488E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000392697 0.000007155 0.000010943 2 1 -0.000033310 0.000000820 0.000001737 3 6 -0.000566002 -0.000005188 0.000127567 4 1 -0.000057897 0.000001300 0.000022379 5 6 -0.000566770 0.000005186 0.000128084 6 1 -0.000058026 -0.000001323 0.000022551 7 6 -0.000393290 -0.000007277 0.000011537 8 1 -0.000033446 -0.000000841 0.000001855 9 6 -0.000176289 0.000003751 -0.000126866 10 6 -0.000177663 -0.000003741 -0.000125891 11 1 -0.000020676 -0.000001789 -0.000026796 12 1 0.000002502 0.000001135 -0.000009006 13 1 0.000003005 -0.000001036 -0.000009214 14 1 -0.000020624 0.000001530 -0.000026397 15 6 0.000532482 0.000000004 -0.000110427 16 6 0.000295443 0.000001171 0.000114393 17 6 0.000295551 -0.000000958 0.000114309 18 1 0.000053311 -0.000000008 -0.000007582 19 1 0.000018995 -0.000001201 0.000017694 20 1 0.000019009 0.000001225 0.000017675 21 1 0.000041198 0.000000004 -0.000018236 22 8 0.000617441 -0.000002643 -0.000064983 23 8 0.000617754 0.000002724 -0.000065327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617754 RMS 0.000185127 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005680268 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79160 # 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 -1.645106 -1.420533 0.359218 2 1 0 -1.643611 -2.509385 0.380851 3 6 0 -2.245105 -0.732063 -0.623438 4 1 0 -2.761263 -1.225112 -1.443771 5 6 0 -2.245920 0.729694 -0.624639 6 1 0 -2.762825 1.220818 -1.445656 7 6 0 -1.646462 1.420448 0.356745 8 1 0 -1.646177 2.509335 0.376584 9 6 0 -0.921139 0.772643 1.497706 10 6 0 -0.920906 -0.770045 1.499369 11 1 0 0.130724 1.137865 1.482923 12 1 0 -1.356415 -1.136265 2.452137 13 1 0 -1.355896 1.140769 2.450073 14 1 0 0.131071 -1.134955 1.486318 15 6 0 2.564676 0.000802 0.377868 16 6 0 1.089372 0.671412 -1.241072 17 6 0 1.089755 -0.673034 -1.240076 18 1 0 2.291618 0.001503 1.440403 19 1 0 0.588582 1.447895 -1.777211 20 1 0 0.589414 -1.450594 -1.775073 21 1 0 3.639401 0.000947 0.153417 22 8 0 1.961473 1.166344 -0.255647 23 8 0 1.962145 -1.166014 -0.253935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089068 0.000000 3 C 1.341493 2.128207 0.000000 4 H 2.129499 2.495546 1.087411 0.000000 5 C 2.439759 3.444622 1.461758 2.181244 0.000000 6 H 3.388746 4.301533 2.181243 2.445932 1.087411 7 C 2.840982 3.929908 2.439761 3.388750 1.341493 8 H 3.929906 5.018723 3.444622 4.301535 2.128206 9 C 2.574937 3.541333 2.918266 4.003669 2.502246 10 C 1.499181 2.190591 2.502250 3.500867 2.918268 11 H 3.310843 4.203006 3.684828 4.744764 3.202633 12 H 2.131774 2.501633 3.226811 4.142414 3.706692 13 H 3.318973 4.205721 3.707380 4.768068 3.227225 14 H 2.122902 2.502122 3.203062 4.118148 3.685531 15 C 4.443287 4.900074 4.967263 5.760804 4.967709 16 C 3.796647 4.496365 3.670143 4.297124 3.392279 17 C 3.255144 3.670270 3.391905 3.895718 3.670577 18 H 4.323071 4.786777 5.037799 5.945978 5.038245 19 H 4.216820 5.029909 3.756753 4.298559 3.143030 20 H 3.090174 3.279550 3.142777 3.374557 3.757162 21 H 5.476219 5.853521 5.980654 6.709898 5.981091 22 O 4.480781 5.187750 4.629743 5.425397 4.246053 23 O 3.667832 3.899881 4.245680 4.871322 4.630220 6 7 8 9 10 6 H 0.000000 7 C 2.129499 0.000000 8 H 2.495543 1.089068 0.000000 9 C 3.500864 1.499179 2.190592 0.000000 10 C 4.003670 2.574933 3.541327 1.542689 0.000000 11 H 4.117777 2.122857 2.502457 1.113563 2.178604 12 H 4.767244 3.318369 4.205030 2.178149 1.109753 13 H 4.142772 2.131824 2.501318 1.109745 2.178133 14 H 4.745605 3.311441 4.203685 2.178578 1.113546 15 C 5.761593 4.444044 4.901430 3.741748 3.741825 16 C 3.896553 3.255589 3.671239 3.399016 3.691752 17 C 4.297827 3.797287 4.497376 3.691765 3.399519 18 H 5.946719 4.323910 4.788231 3.304505 3.304403 19 H 3.375415 3.090298 3.280188 3.668829 4.234831 20 H 4.299124 4.217424 5.030758 4.235048 3.669630 21 H 6.710710 5.476922 5.854840 4.816758 4.816889 22 O 4.872174 3.668350 3.901086 3.396866 3.890732 23 O 5.426095 4.481602 5.189000 3.891010 3.397477 11 12 13 14 15 11 H 0.000000 12 H 2.884896 0.000000 13 H 1.773535 2.277035 0.000000 14 H 2.272822 1.773534 2.884235 0.000000 15 C 2.904854 4.579352 4.578694 2.905346 0.000000 16 C 2.925190 4.784283 4.452436 3.408806 2.290679 17 C 3.407906 4.453175 4.784171 2.926717 2.290675 18 H 2.441841 3.953008 3.952432 2.441641 1.097060 19 H 3.306695 5.324310 4.663181 4.187010 3.262422 20 H 4.186293 4.664156 5.324589 3.308531 3.262417 21 H 3.920585 5.615652 5.614874 3.921132 1.097913 22 O 2.524892 4.862354 4.280947 3.417717 1.457287 23 O 3.417401 4.282119 4.862334 2.526316 1.457285 16 17 18 19 20 16 C 0.000000 17 C 1.344447 0.000000 18 H 3.014048 3.014041 0.000000 19 H 1.068252 2.244556 3.917323 0.000000 20 H 2.244554 1.068252 3.917316 2.898490 0.000000 21 H 2.982746 2.982745 1.863559 3.889535 3.889533 22 O 1.405909 2.261041 2.083851 2.068637 3.322584 23 O 2.261041 1.405904 2.083849 3.322584 2.068632 21 22 23 21 H 0.000000 22 O 2.083490 0.000000 23 O 2.083488 2.332359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733528 0.8185584 0.7866021 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1756626290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578097411167E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000352059 0.000009266 -0.000003566 2 1 -0.000029588 0.000001013 0.000000463 3 6 -0.000526546 -0.000006569 0.000118998 4 1 -0.000054086 0.000001580 0.000022680 5 6 -0.000527426 0.000006600 0.000119583 6 1 -0.000054221 -0.000001611 0.000022886 7 6 -0.000352788 -0.000009367 -0.000002824 8 1 -0.000029748 -0.000001034 0.000000605 9 6 -0.000137127 0.000004448 -0.000141396 10 6 -0.000138505 -0.000004352 -0.000140383 11 1 -0.000018547 -0.000001864 -0.000027824 12 1 0.000006049 0.000001371 -0.000011356 13 1 0.000006585 -0.000001282 -0.000011616 14 1 -0.000018436 0.000001597 -0.000027410 15 6 0.000495811 -0.000000010 -0.000105513 16 6 0.000251364 0.000001118 0.000131049 17 6 0.000251474 -0.000000956 0.000130973 18 1 0.000052142 -0.000000008 -0.000007991 19 1 0.000015548 -0.000001493 0.000019570 20 1 0.000015562 0.000001512 0.000019554 21 1 0.000036558 0.000000002 -0.000019204 22 8 0.000553830 -0.000003613 -0.000043474 23 8 0.000554153 0.000003652 -0.000043804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554153 RMS 0.000168654 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007513825 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04926 # 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 -1.654757 -1.420539 0.359046 2 1 0 -1.653363 -2.509389 0.380773 3 6 0 -2.260049 -0.732064 -0.620345 4 1 0 -2.780652 -1.225104 -1.437889 5 6 0 -2.260891 0.729694 -0.621527 6 1 0 -2.782283 1.220811 -1.439727 7 6 0 -1.656141 1.420453 0.356591 8 1 0 -1.655993 2.509337 0.376550 9 6 0 -0.924577 0.772643 1.493549 10 6 0 -0.924384 -0.770049 1.495241 11 1 0 0.127320 1.137589 1.473139 12 1 0 -1.354761 -1.136242 2.450356 13 1 0 -1.354084 1.140806 2.448288 14 1 0 0.127614 -1.134745 1.476680 15 6 0 2.578647 0.000801 0.375001 16 6 0 1.095982 0.671412 -1.237264 17 6 0 1.096369 -0.673030 -1.236270 18 1 0 2.309411 0.001501 1.438513 19 1 0 0.592577 1.447878 -1.771021 20 1 0 0.593415 -1.450572 -1.768887 21 1 0 3.652524 0.000947 0.146563 22 8 0 1.973056 1.166341 -0.256282 23 8 0 1.973735 -1.166010 -0.254576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089067 0.000000 3 C 1.341486 2.128189 0.000000 4 H 2.129509 2.495536 1.087426 0.000000 5 C 2.439760 3.444612 1.461759 2.181246 0.000000 6 H 3.388750 4.301519 2.181246 2.445916 1.087426 7 C 2.840994 3.929917 2.439762 3.388755 1.341486 8 H 3.929915 5.018728 3.444613 4.301522 2.128188 9 C 2.574939 3.541347 2.918249 4.003666 2.502224 10 C 1.499174 2.190606 2.502229 3.500866 2.918251 11 H 3.310743 4.202921 3.684807 4.744755 3.202741 12 H 2.131760 2.501574 3.226780 4.142404 3.706650 13 H 3.319010 4.205724 3.707414 4.768123 3.227239 14 H 2.123118 2.502506 3.203217 4.118360 3.685589 15 C 4.465666 4.920466 4.994075 5.788912 4.994544 16 C 3.806708 4.504934 3.689617 4.320337 3.413374 17 C 3.266878 3.680769 3.412973 3.921317 3.690086 18 H 4.347652 4.809049 5.065272 5.973859 5.065737 19 H 4.220843 5.033331 3.770103 4.316768 3.159019 20 H 3.095687 3.284835 3.158743 3.397753 3.770551 21 H 5.498454 5.874442 6.006993 6.737911 6.007454 22 O 4.497955 5.202666 4.653564 5.450958 4.272045 23 O 3.688803 3.919716 4.271654 4.899788 4.654074 6 7 8 9 10 6 H 0.000000 7 C 2.129510 0.000000 8 H 2.495534 1.089066 0.000000 9 C 3.500862 1.499172 2.190607 0.000000 10 C 4.003667 2.574935 3.541340 1.542693 0.000000 11 H 4.117948 2.123069 2.502879 1.113592 2.178451 12 H 4.767207 3.318338 4.204956 2.178160 1.109760 13 H 4.142802 2.131815 2.501224 1.109751 2.178143 14 H 4.745690 3.311408 4.203674 2.178422 1.113574 15 C 5.789752 4.466450 4.921882 3.757587 3.757708 16 C 3.922214 3.267356 3.681811 3.398565 3.691378 17 C 4.321107 3.807386 4.506012 3.691355 3.399119 18 H 5.974641 4.348515 4.810555 3.325112 3.325047 19 H 3.398675 3.095838 3.285547 3.662665 4.229520 20 H 4.317402 4.221486 5.034244 4.229713 3.663517 21 H 6.738777 5.499184 5.875821 4.833191 4.833368 22 O 4.900689 3.689343 3.920983 3.407811 3.900333 23 O 5.451715 4.498812 5.203981 3.900580 3.408480 11 12 13 14 15 11 H 0.000000 12 H 2.884757 0.000000 13 H 1.773551 2.277049 0.000000 14 H 2.272337 1.773551 2.884023 0.000000 15 C 2.916710 4.590388 4.589608 2.917315 0.000000 16 C 2.915804 4.782499 4.450444 3.400799 2.290724 17 C 3.399750 4.451271 4.782331 2.917493 2.290719 18 H 2.460370 3.967927 3.967224 2.460234 1.097062 19 H 3.292008 5.318818 4.656861 4.175368 3.262502 20 H 4.174513 4.657919 5.319075 3.293998 3.262497 21 H 3.934314 5.627927 5.627019 3.934971 1.097905 22 O 2.529519 4.868485 4.287798 3.421084 1.457306 23 O 3.420646 4.289106 4.868394 2.531084 1.457304 16 17 18 19 20 16 C 0.000000 17 C 1.344443 0.000000 18 H 3.013466 3.013458 0.000000 19 H 1.068276 2.244553 3.916713 0.000000 20 H 2.244551 1.068276 3.916704 2.898451 0.000000 21 H 2.983355 2.983354 1.863622 3.890246 3.890244 22 O 1.405895 2.261027 2.083823 2.068676 3.322591 23 O 2.261028 1.405889 2.083821 3.322592 2.068670 21 22 23 21 H 0.000000 22 O 2.083516 0.000000 23 O 2.083514 2.332352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7780973 0.8121564 0.7797749 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8062547619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579103142774E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000316530 0.000011390 -0.000014936 2 1 -0.000026349 0.000001211 -0.000000525 3 6 -0.000489366 -0.000007971 0.000112185 4 1 -0.000050284 0.000001864 0.000023040 5 6 -0.000490359 0.000008038 0.000112832 6 1 -0.000050421 -0.000001906 0.000023282 7 6 -0.000317394 -0.000011460 -0.000014033 8 1 -0.000026529 -0.000001229 -0.000000357 9 6 -0.000105193 0.000005141 -0.000151525 10 6 -0.000106546 -0.000004948 -0.000150487 11 1 -0.000017043 -0.000001941 -0.000028293 12 1 0.000008855 0.000001599 -0.000013401 13 1 0.000009424 -0.000001525 -0.000013717 14 1 -0.000016870 0.000001663 -0.000027867 15 6 0.000459980 -0.000000021 -0.000099960 16 6 0.000215224 0.000001052 0.000141999 17 6 0.000215340 -0.000000956 0.000141946 18 1 0.000050446 -0.000000008 -0.000008667 19 1 0.000012903 -0.000001768 0.000020813 20 1 0.000012916 0.000001780 0.000020799 21 1 0.000031978 0.000000000 -0.000019442 22 8 0.000497747 -0.000004563 -0.000026690 23 8 0.000498071 0.000004555 -0.000026996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498071 RMS 0.000154283 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009628668 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.30693 # 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 -1.664168 -1.420545 0.358583 2 1 0 -1.662809 -2.509392 0.380370 3 6 0 -2.275180 -0.732064 -0.617239 4 1 0 -2.800546 -1.225096 -1.431754 5 6 0 -2.276054 0.729696 -0.618398 6 1 0 -2.802256 1.220805 -1.433537 7 6 0 -1.665586 1.420458 0.356151 8 1 0 -1.665521 2.509339 0.376203 9 6 0 -0.927390 0.772645 1.488804 10 6 0 -0.927240 -0.770051 1.490529 11 1 0 0.124495 1.137337 1.462436 12 1 0 -1.352164 -1.136207 2.448105 13 1 0 -1.351313 1.140838 2.446033 14 1 0 0.124735 -1.134563 1.466141 15 6 0 2.592725 0.000801 0.372087 16 6 0 1.102106 0.671410 -1.232893 17 6 0 1.102496 -0.673027 -1.231900 18 1 0 2.327909 0.001498 1.436710 19 1 0 0.595929 1.447859 -1.764099 20 1 0 0.596774 -1.450549 -1.761968 21 1 0 3.665609 0.000946 0.139061 22 8 0 1.984397 1.166336 -0.256614 23 8 0 1.985084 -1.166006 -0.254913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089066 0.000000 3 C 1.341480 2.128172 0.000000 4 H 2.129522 2.495527 1.087440 0.000000 5 C 2.439761 3.444604 1.461760 2.181250 0.000000 6 H 3.388756 4.301507 2.181249 2.445902 1.087441 7 C 2.841004 3.929925 2.439763 3.388761 1.341481 8 H 3.929923 5.018733 3.444604 4.301511 2.128171 9 C 2.574941 3.541360 2.918236 4.003666 2.502207 10 C 1.499168 2.190621 2.502212 3.500868 2.918238 11 H 3.310674 4.202850 3.684853 4.744818 3.202917 12 H 2.131736 2.501532 3.226705 4.142345 3.706563 13 H 3.319037 4.205730 3.707415 4.768140 3.227216 14 H 2.123356 2.502872 3.203446 4.118648 3.685722 15 C 4.487932 4.940719 5.021190 5.817563 5.021688 16 C 3.815932 4.512746 3.708750 4.343613 3.434088 17 C 3.277629 3.690334 3.433655 3.946956 3.709261 18 H 4.372784 4.831796 5.093647 6.002806 5.094136 19 H 4.223927 5.035919 3.782938 4.334880 3.174378 20 H 3.099919 3.288842 3.174074 3.420768 3.783433 21 H 5.520448 5.895089 6.033429 6.766226 6.033919 22 O 4.514692 5.217167 4.677388 5.476822 4.298021 23 O 3.709206 3.938959 4.297608 4.928560 4.677938 6 7 8 9 10 6 H 0.000000 7 C 2.129523 0.000000 8 H 2.495525 1.089065 0.000000 9 C 3.500864 1.499165 2.190622 0.000000 10 C 4.003668 2.574936 3.541353 1.542697 0.000000 11 H 4.118191 2.123302 2.503288 1.113624 2.178317 12 H 4.767119 3.318289 4.204875 2.178166 1.109768 13 H 4.142788 2.131797 2.501143 1.109759 2.178147 14 H 4.745858 3.311413 4.203689 2.178284 1.113604 15 C 5.818463 4.488752 4.942210 3.772799 3.772966 16 C 3.947928 3.278147 3.691467 3.396577 3.689591 17 C 4.344462 3.816657 4.513908 3.689531 3.397184 18 H 6.003634 4.373678 4.833366 3.345797 3.345771 19 H 3.421767 3.100107 3.289648 3.654831 4.222768 20 H 4.335598 4.224617 5.036911 4.222936 3.655740 21 H 6.767156 5.521212 5.896543 4.849017 4.849244 22 O 4.929520 3.709775 3.940306 3.417598 3.908930 23 O 5.477650 4.515594 5.218562 3.909146 3.418330 11 12 13 14 15 11 H 0.000000 12 H 2.884626 0.000000 13 H 1.773551 2.277046 0.000000 14 H 2.271903 1.773553 2.883809 0.000000 15 C 2.927923 4.600520 4.599606 2.928648 0.000000 16 C 2.904756 4.779191 4.446810 3.391397 2.290769 17 C 3.390185 4.447734 4.778962 2.906623 2.290764 18 H 2.479078 3.982491 3.981646 2.479007 1.097064 19 H 3.275546 5.311791 4.648787 4.162376 3.262585 20 H 4.161368 4.649935 5.312025 3.277706 3.262579 21 H 3.947429 5.639402 5.638349 3.948204 1.097899 22 O 2.532826 4.873382 4.293240 3.423501 1.457326 23 O 3.422933 4.294698 4.873211 2.534545 1.457324 16 17 18 19 20 16 C 0.000000 17 C 1.344438 0.000000 18 H 3.012997 3.012989 0.000000 19 H 1.068301 2.244550 3.916234 0.000000 20 H 2.244548 1.068301 3.916224 2.898409 0.000000 21 H 2.983845 2.983844 1.863688 3.890824 3.890823 22 O 1.405884 2.261015 2.083793 2.068721 3.322601 23 O 2.261016 1.405878 2.083790 3.322601 2.068716 21 22 23 21 H 0.000000 22 O 2.083547 0.000000 23 O 2.083544 2.332342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833224 0.8060353 0.7731468 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4591153054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580028875079E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000285401 0.000013445 -0.000023505 2 1 -0.000023518 0.000001402 -0.000001267 3 6 -0.000454051 -0.000009334 0.000106739 4 1 -0.000046488 0.000002139 0.000023387 5 6 -0.000455154 0.000009444 0.000107454 6 1 -0.000046625 -0.000002192 0.000023666 7 6 -0.000286388 -0.000013479 -0.000022428 8 1 -0.000023720 -0.000001419 -0.000001072 9 6 -0.000079822 0.000005794 -0.000157489 10 6 -0.000081133 -0.000005498 -0.000156436 11 1 -0.000016043 -0.000002003 -0.000028211 12 1 0.000010940 0.000001809 -0.000015104 13 1 0.000011533 -0.000001752 -0.000015478 14 1 -0.000015800 0.000001719 -0.000027782 15 6 0.000425060 -0.000000029 -0.000093928 16 6 0.000186051 0.000000976 0.000147663 17 6 0.000186168 -0.000000963 0.000147638 18 1 0.000048295 -0.000000007 -0.000009427 19 1 0.000010942 -0.000002005 0.000021433 20 1 0.000010955 0.000002010 0.000021424 21 1 0.000027610 -0.000000001 -0.000019097 22 8 0.000448132 -0.000005414 -0.000013961 23 8 0.000448457 0.000005357 -0.000014220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455154 RMS 0.000141549 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011958895 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56461 # 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 -1.673349 -1.420548 0.357872 2 1 0 -1.671964 -2.509393 0.379686 3 6 0 -2.290450 -0.732063 -0.614102 4 1 0 -2.820849 -1.225088 -1.425374 5 6 0 -2.291363 0.729698 -0.615235 6 1 0 -2.822652 1.220801 -1.427091 7 6 0 -1.674810 1.420463 0.355470 8 1 0 -1.674774 2.509341 0.375585 9 6 0 -0.929657 0.772647 1.483548 10 6 0 -0.929552 -0.770053 1.485307 11 1 0 0.122168 1.137109 1.450949 12 1 0 -1.348751 -1.136160 2.445433 13 1 0 -1.347710 1.140863 2.443356 14 1 0 0.122352 -1.134406 1.454833 15 6 0 2.606831 0.000799 0.369153 16 6 0 1.107829 0.671407 -1.228065 17 6 0 1.108223 -0.673026 -1.227073 18 1 0 2.346902 0.001496 1.434982 19 1 0 0.598771 1.447837 -1.756592 20 1 0 0.599624 -1.450528 -1.754463 21 1 0 3.678601 0.000945 0.131076 22 8 0 1.995501 1.166329 -0.256686 23 8 0 1.996197 -1.166001 -0.254990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089065 0.000000 3 C 1.341476 2.128155 0.000000 4 H 2.129536 2.495519 1.087455 0.000000 5 C 2.439762 3.444595 1.461762 2.181254 0.000000 6 H 3.388763 4.301497 2.181254 2.445890 1.087455 7 C 2.841013 3.929932 2.439765 3.388768 1.341477 8 H 3.929930 5.018737 3.444596 4.301500 2.128153 9 C 2.574942 3.541373 2.918226 4.003670 2.502194 10 C 1.499162 2.190634 2.502200 3.500874 2.918229 11 H 3.310636 4.202796 3.684965 4.744950 3.203159 12 H 2.131701 2.501509 3.226584 4.142236 3.706431 13 H 3.319053 4.205740 3.707379 4.768116 3.227153 14 H 2.123616 2.503219 3.203746 4.119010 3.685931 15 C 4.510022 4.960773 5.048489 5.846609 5.049022 16 C 3.824451 4.519912 3.727596 4.366936 3.454484 17 C 3.287550 3.699102 3.454011 3.972619 3.728158 18 H 4.398272 4.854843 5.122684 6.032561 5.123199 19 H 4.226242 5.037816 3.795371 4.352934 3.189247 20 H 3.103105 3.291792 3.188908 3.443654 3.795923 21 H 5.542152 5.915417 6.059881 6.794744 6.060407 22 O 4.531013 5.231272 4.701172 5.502902 4.323934 23 O 3.729070 3.957641 4.323495 4.957542 4.701768 6 7 8 9 10 6 H 0.000000 7 C 2.129537 0.000000 8 H 2.495516 1.089064 0.000000 9 C 3.500869 1.499159 2.190636 0.000000 10 C 4.003671 2.574937 3.541365 1.542701 0.000000 11 H 4.118505 2.123557 2.503683 1.113657 2.178201 12 H 4.766979 3.318220 4.204788 2.178166 1.109777 13 H 4.142729 2.131769 2.501076 1.109767 2.178145 14 H 4.746107 3.311457 4.203728 2.178164 1.113635 15 C 5.847579 4.510886 4.962355 3.787397 3.787614 16 C 3.973679 3.288122 3.700348 3.393294 3.686612 17 C 4.367879 3.825234 4.521177 3.686515 3.393957 18 H 6.033444 4.399203 4.856489 3.366434 3.366448 19 H 3.444743 3.103341 3.292716 3.645611 4.214820 20 H 4.353750 4.226991 5.038904 4.214964 3.646578 21 H 6.795750 5.542960 5.916964 4.864232 4.864510 22 O 4.958570 3.729679 3.959087 3.426361 3.916637 23 O 5.503812 4.531971 5.232762 3.916822 3.427159 11 12 13 14 15 11 H 0.000000 12 H 2.884502 0.000000 13 H 1.773535 2.277025 0.000000 14 H 2.271518 1.773538 2.883593 0.000000 15 C 2.938543 4.609799 4.608738 2.939393 0.000000 16 C 2.892321 4.774586 4.441778 3.380838 2.290814 17 C 3.379452 4.442805 4.774290 2.894380 2.290808 18 H 2.497862 3.996640 3.995640 2.497857 1.097067 19 H 3.257610 5.303479 4.639244 4.148277 3.262669 20 H 4.147107 4.640486 5.303687 3.259954 3.262664 21 H 3.959944 5.650091 5.648881 3.960841 1.097894 22 O 2.535005 4.877184 4.297434 3.425108 1.457347 23 O 3.424403 4.299053 4.876927 2.536886 1.457344 16 17 18 19 20 16 C 0.000000 17 C 1.344433 0.000000 18 H 3.012624 3.012614 0.000000 19 H 1.068327 2.244546 3.915865 0.000000 20 H 2.244544 1.068327 3.915854 2.898365 0.000000 21 H 2.984235 2.984234 1.863758 3.891290 3.891290 22 O 1.405876 2.261004 2.083761 2.068772 3.322612 23 O 2.261005 1.405869 2.083758 3.322612 2.068766 21 22 23 21 H 0.000000 22 O 2.083580 0.000000 23 O 2.083577 2.332331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889698 0.8001677 0.7667074 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1319157530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580882344731E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000258027 0.000015354 -0.000029577 2 1 -0.000021034 0.000001582 -0.000001799 3 6 -0.000420195 -0.000010607 0.000102294 4 1 -0.000042695 0.000002392 0.000023651 5 6 -0.000421404 0.000010763 0.000103070 6 1 -0.000042828 -0.000002457 0.000023970 7 6 -0.000259133 -0.000015344 -0.000028315 8 1 -0.000021254 -0.000001595 -0.000001574 9 6 -0.000060355 0.000006370 -0.000159509 10 6 -0.000061592 -0.000005970 -0.000158469 11 1 -0.000015428 -0.000002038 -0.000027608 12 1 0.000012333 0.000001991 -0.000016433 13 1 0.000012943 -0.000001953 -0.000016865 14 1 -0.000015111 0.000001753 -0.000027184 15 6 0.000391068 -0.000000033 -0.000087509 16 6 0.000162887 0.000000894 0.000148478 17 6 0.000162998 -0.000000976 0.000148492 18 1 0.000045746 -0.000000006 -0.000010122 19 1 0.000009552 -0.000002187 0.000021454 20 1 0.000009564 0.000002182 0.000021453 21 1 0.000023567 -0.000000002 -0.000018291 22 8 0.000404037 -0.000006110 -0.000004712 23 8 0.000404358 0.000005997 -0.000004894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421404 RMS 0.000130041 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014413376 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82231 # 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 -1.682326 -1.420550 0.356960 2 1 0 -1.680851 -2.509394 0.378763 3 6 0 -2.305825 -0.732062 -0.610916 4 1 0 -2.841475 -1.225080 -1.418753 5 6 0 -2.306783 0.729702 -0.612017 6 1 0 -2.843384 1.220799 -1.420393 7 6 0 -1.683840 1.420468 0.354594 8 1 0 -1.683779 2.509345 0.374745 9 6 0 -0.931474 0.772650 1.477865 10 6 0 -0.931414 -0.770053 1.479660 11 1 0 0.120237 1.136907 1.438828 12 1 0 -1.344672 -1.136102 2.442393 13 1 0 -1.343428 1.140880 2.440313 14 1 0 0.120368 -1.134274 1.442905 15 6 0 2.620906 0.000798 0.366224 16 6 0 1.113253 0.671403 -1.222897 17 6 0 1.113651 -0.673026 -1.221904 18 1 0 2.366199 0.001495 1.433316 19 1 0 0.601254 1.447810 -1.748660 20 1 0 0.602114 -1.450508 -1.746529 21 1 0 3.691461 0.000944 0.122767 22 8 0 2.006389 1.166321 -0.256546 23 8 0 2.007095 -1.165997 -0.254853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089064 0.000000 3 C 1.341473 2.128137 0.000000 4 H 2.129552 2.495511 1.087468 0.000000 5 C 2.439764 3.444587 1.461765 2.181259 0.000000 6 H 3.388770 4.301487 2.181259 2.445880 1.087469 7 C 2.841020 3.929938 2.439767 3.388776 1.341474 8 H 3.929935 5.018742 3.444588 4.301491 2.128136 9 C 2.574943 3.541385 2.918220 4.003676 2.502184 10 C 1.499157 2.190648 2.502191 3.500883 2.918222 11 H 3.310628 4.202757 3.685142 4.745154 3.203468 12 H 2.131655 2.501503 3.226416 4.142075 3.706252 13 H 3.319056 4.205751 3.707306 4.768050 3.227048 14 H 2.123896 2.503546 3.204117 4.119447 3.686214 15 C 4.531900 4.980596 5.075880 5.875927 5.076453 16 C 3.832424 4.526566 3.746241 4.390316 3.474654 17 C 3.296831 3.707240 3.474134 3.998317 3.746863 18 H 4.423947 4.878039 5.152164 6.062891 5.152711 19 H 4.227986 5.039187 3.807547 4.370991 3.203798 20 H 3.105516 3.293940 3.203418 3.466491 3.808165 21 H 5.563549 5.935409 6.086298 6.823392 6.086866 22 O 4.546967 5.245021 4.724894 5.529132 4.349764 23 O 3.748458 3.975819 4.349294 4.986660 4.725546 6 7 8 9 10 6 H 0.000000 7 C 2.129552 0.000000 8 H 2.495507 1.089063 0.000000 9 C 3.500877 1.499153 2.190650 0.000000 10 C 4.003678 2.574938 3.541376 1.542704 0.000000 11 H 4.118887 2.123832 2.504063 1.113689 2.178103 12 H 4.766785 3.318131 4.204693 2.178160 1.109788 13 H 4.142621 2.131730 2.501021 1.109777 2.178136 14 H 4.746438 3.311540 4.203792 2.178061 1.113666 15 C 5.876978 4.532818 4.982288 3.801434 3.801700 16 C 3.999477 3.297470 3.708622 3.388993 3.682699 17 C 4.391367 3.833279 4.527957 3.682563 3.389713 18 H 6.063837 4.424923 4.879775 3.386932 3.386987 19 H 3.467683 3.105814 3.295009 3.635321 4.205953 20 H 4.371922 4.228807 5.040391 4.206072 3.636347 21 H 6.824485 5.564410 5.937068 4.878868 4.879198 22 O 4.987766 3.749117 3.977384 3.434268 3.923601 23 O 5.530138 4.547992 5.246626 3.923755 3.435133 11 12 13 14 15 11 H 0.000000 12 H 2.884384 0.000000 13 H 1.773501 2.276983 0.000000 14 H 2.271184 1.773505 2.883374 0.000000 15 C 2.948655 4.618314 4.617095 2.949630 0.000000 16 C 2.878811 4.768943 4.435628 3.369390 2.290859 17 C 3.367821 4.436763 4.768577 2.881071 2.290853 18 H 2.516651 4.010352 4.009186 2.516708 1.097069 19 H 3.238536 5.294163 4.628552 4.133340 3.262755 20 H 4.131999 4.629892 5.294343 3.241076 3.262749 21 H 3.971910 5.660051 5.658673 3.972933 1.097889 22 O 2.536282 4.880065 4.300578 3.426069 1.457367 23 O 3.425223 4.302368 4.879713 2.538332 1.457364 16 17 18 19 20 16 C 0.000000 17 C 1.344429 0.000000 18 H 3.012327 3.012316 0.000000 19 H 1.068353 2.244542 3.915588 0.000000 20 H 2.244539 1.068353 3.915574 2.898319 0.000000 21 H 2.984541 2.984540 1.863829 3.891663 3.891663 22 O 1.405870 2.260994 2.083727 2.068826 3.322624 23 O 2.260995 1.405862 2.083725 3.322624 2.068819 21 22 23 21 H 0.000000 22 O 2.083615 0.000000 23 O 2.083612 2.332319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949739 0.7945161 0.7604371 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8215166951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581668947497E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000233840 0.000017057 -0.000033426 2 1 -0.000018846 0.000001742 -0.000002147 3 6 -0.000387427 -0.000011758 0.000098488 4 1 -0.000038903 0.000002614 0.000023776 5 6 -0.000388731 0.000011962 0.000099322 6 1 -0.000039026 -0.000002690 0.000024132 7 6 -0.000235053 -0.000016998 -0.000031965 8 1 -0.000019082 -0.000001751 -0.000001892 9 6 -0.000046111 0.000006844 -0.000157856 10 6 -0.000047241 -0.000006346 -0.000156853 11 1 -0.000015089 -0.000002041 -0.000026524 12 1 0.000013084 0.000002138 -0.000017369 13 1 0.000013697 -0.000002121 -0.000017854 14 1 -0.000014701 0.000001762 -0.000026116 15 6 0.000357974 -0.000000035 -0.000080769 16 6 0.000144784 0.000000805 0.000144927 17 6 0.000144895 -0.000000998 0.000144985 18 1 0.000042844 -0.000000003 -0.000010633 19 1 0.000008622 -0.000002301 0.000020913 20 1 0.000008633 0.000002286 0.000020922 21 1 0.000019935 -0.000000002 -0.000017124 22 8 0.000364637 -0.000006600 0.000001567 23 8 0.000364943 0.000006433 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388731 RMS 0.000119418 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016989325 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.08003 # 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 -1.691137 -1.420550 0.355897 2 1 0 -1.689511 -2.509394 0.377652 3 6 0 -2.321281 -0.732059 -0.607660 4 1 0 -2.862350 -1.225072 -1.411899 5 6 0 -2.322292 0.729708 -0.608722 6 1 0 -2.864379 1.220800 -1.413451 7 6 0 -1.692714 1.420474 0.353577 8 1 0 -1.692577 2.509350 0.373732 9 6 0 -0.932949 0.772654 1.471847 10 6 0 -0.932933 -0.770053 1.473678 11 1 0 0.118592 1.136731 1.426226 12 1 0 -1.340089 -1.136032 2.439049 13 1 0 -1.338632 1.140887 2.436968 14 1 0 0.118672 -1.134166 1.430508 15 6 0 2.634903 0.000797 0.363324 16 6 0 1.118494 0.671395 -1.217509 17 6 0 1.118896 -0.673029 -1.216513 18 1 0 2.385627 0.001496 1.431700 19 1 0 0.603543 1.447779 -1.740469 20 1 0 0.604410 -1.450490 -1.738332 21 1 0 3.704170 0.000943 0.114287 22 8 0 2.017095 1.166312 -0.256245 23 8 0 2.017810 -1.165993 -0.254551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 C 1.341471 2.128119 0.000000 4 H 2.129567 2.495501 1.087482 0.000000 5 C 2.439766 3.444579 1.461768 2.181265 0.000000 6 H 3.388779 4.301478 2.181264 2.445873 1.087483 7 C 2.841025 3.929943 2.439769 3.388785 1.341472 8 H 3.929940 5.018746 3.444580 4.301482 2.128117 9 C 2.574944 3.541396 2.918215 4.003684 2.502177 10 C 1.499151 2.190660 2.502184 3.500892 2.918217 11 H 3.310651 4.202734 3.685384 4.745427 3.203841 12 H 2.131598 2.501516 3.226201 4.141861 3.706025 13 H 3.319047 4.205764 3.707194 4.767940 3.226900 14 H 2.124197 2.503854 3.204558 4.119955 3.686569 15 C 4.553559 5.000181 5.103298 5.905417 5.103917 16 C 3.840034 4.532863 3.764791 4.413784 3.494714 17 C 3.305684 3.714936 3.494139 4.024083 3.765483 18 H 4.449671 4.901258 5.181899 6.093585 5.182482 19 H 4.229376 5.040213 3.819627 4.389134 3.218227 20 H 3.107447 3.295563 3.217799 3.489383 3.820323 21 H 5.584653 5.955077 6.112655 6.852118 6.113271 22 O 4.562625 5.258475 4.748559 5.555468 4.375516 23 O 3.767457 3.993574 4.375008 5.015865 4.749274 6 7 8 9 10 6 H 0.000000 7 C 2.129567 0.000000 8 H 2.495497 1.089062 0.000000 9 C 3.500887 1.499148 2.190663 0.000000 10 C 4.003685 2.574937 3.541387 1.542708 0.000000 11 H 4.119339 2.124127 2.504428 1.113720 2.178022 12 H 4.766538 3.318021 4.204591 2.178147 1.109801 13 H 4.142465 2.131681 2.500982 1.109789 2.178120 14 H 4.746848 3.311659 4.203880 2.177976 1.113695 15 C 5.906559 4.554541 5.002002 3.814990 3.815304 16 C 4.025359 3.306406 3.716483 3.383978 3.678126 17 C 4.414958 3.840975 4.534401 3.677955 3.384752 18 H 6.094601 4.450699 4.903098 3.407234 3.407329 19 H 3.490694 3.107824 3.296808 3.624304 4.196461 20 H 4.390198 4.230283 5.041556 4.196557 3.625386 21 H 6.853311 5.585578 5.956869 4.892993 4.893373 22 O 5.017059 3.768178 3.995283 3.441515 3.929988 23 O 5.556582 4.563729 5.260214 3.930112 3.442445 11 12 13 14 15 11 H 0.000000 12 H 2.884270 0.000000 13 H 1.773448 2.276920 0.000000 14 H 2.270901 1.773455 2.883151 0.000000 15 C 2.958366 4.626183 4.624801 2.959466 0.000000 16 C 2.864555 4.762546 4.428667 3.357333 2.290902 17 C 3.355579 4.429912 4.762107 2.867022 2.290896 18 H 2.535397 4.023640 4.022298 2.535511 1.097071 19 H 3.218678 5.284142 4.617056 4.117844 3.262841 20 H 4.116328 4.618492 5.284295 3.221420 3.262834 21 H 3.983411 5.669372 5.667818 3.984558 1.097885 22 O 2.536907 4.882221 4.302899 3.426564 1.457388 23 O 3.425577 4.304865 4.881769 2.539126 1.457385 16 17 18 19 20 16 C 0.000000 17 C 1.344425 0.000000 18 H 3.012092 3.012080 0.000000 19 H 1.068379 2.244537 3.915382 0.000000 20 H 2.244534 1.068380 3.915367 2.898270 0.000000 21 H 2.984779 2.984779 1.863902 3.891959 3.891961 22 O 1.405864 2.260985 2.083692 2.068883 3.322636 23 O 2.260985 1.405856 2.083689 3.322636 2.068875 21 22 23 21 H 0.000000 22 O 2.083651 0.000000 23 O 2.083648 2.332306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012641 0.7890361 0.7543096 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5241710973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582392259688E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000212316 0.000018502 -0.000035317 2 1 -0.000016911 0.000001879 -0.000002336 3 6 -0.000355447 -0.000012744 0.000095006 4 1 -0.000035114 0.000002796 0.000023710 5 6 -0.000356832 0.000013003 0.000095882 6 1 -0.000035224 -0.000002887 0.000024103 7 6 -0.000213626 -0.000018391 -0.000033648 8 1 -0.000017158 -0.000001882 -0.000002047 9 6 -0.000036387 0.000007199 -0.000152850 10 6 -0.000037368 -0.000006609 -0.000151911 11 1 -0.000014935 -0.000002013 -0.000025017 12 1 0.000013254 0.000002243 -0.000017908 13 1 0.000013858 -0.000002252 -0.000018437 14 1 -0.000014479 0.000001748 -0.000024635 15 6 0.000325752 -0.000000028 -0.000073739 16 6 0.000130853 0.000000709 0.000137550 17 6 0.000130952 -0.000001026 0.000137676 18 1 0.000039641 0.000000004 -0.000010882 19 1 0.000008048 -0.000002343 0.000019862 20 1 0.000008060 0.000002316 0.000019885 21 1 0.000016760 -0.000000007 -0.000015681 22 8 0.000329165 -0.000006858 0.000005332 23 8 0.000329455 0.000006639 0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356832 RMS 0.000109417 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019732794 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33775 # 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 -1.699827 -1.420548 0.354735 2 1 0 -1.697990 -2.509393 0.376400 3 6 0 -2.336806 -0.732055 -0.604314 4 1 0 -2.883409 -1.225062 -1.404822 5 6 0 -2.337876 0.729716 -0.605332 6 1 0 -2.885573 1.220804 -1.406273 7 6 0 -1.701481 1.420481 0.352470 8 1 0 -1.701217 2.509356 0.372600 9 6 0 -0.934198 0.772659 1.465587 10 6 0 -0.934224 -0.770051 1.467453 11 1 0 0.117115 1.136582 1.413300 12 1 0 -1.335169 -1.135952 2.435467 13 1 0 -1.333494 1.140882 2.433387 14 1 0 0.117151 -1.134080 1.417791 15 6 0 2.648792 0.000796 0.360472 16 6 0 1.123673 0.671385 -1.212024 17 6 0 1.124079 -0.673036 -1.211022 18 1 0 2.405032 0.001500 1.430122 19 1 0 0.605806 1.447743 -1.732189 20 1 0 0.606681 -1.450476 -1.730037 21 1 0 3.716721 0.000940 0.105781 22 8 0 2.027662 1.166302 -0.255833 23 8 0 2.028387 -1.165991 -0.254133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089062 0.000000 3 C 1.341469 2.128101 0.000000 4 H 2.129582 2.495491 1.087494 0.000000 5 C 2.439768 3.444572 1.461772 2.181272 0.000000 6 H 3.388788 4.301470 2.181271 2.445868 1.087495 7 C 2.841030 3.929948 2.439772 3.388794 1.341469 8 H 3.929945 5.018751 3.444572 4.301475 2.128099 9 C 2.574944 3.541407 2.918212 4.003693 2.502171 10 C 1.499145 2.190672 2.502179 3.500903 2.918214 11 H 3.310703 4.202725 3.685688 4.745768 3.204277 12 H 2.131529 2.501546 3.225938 4.141594 3.705751 13 H 3.319024 4.205777 3.707041 4.767785 3.226709 14 H 2.124515 2.504140 3.205064 4.120532 3.686993 15 C 4.575012 5.019543 5.130698 5.935001 5.131370 16 C 3.847476 4.538967 3.783367 4.437385 3.514797 17 C 3.314335 3.722391 3.514157 4.049969 3.784139 18 H 4.475327 4.924399 5.211724 6.124457 5.212346 19 H 4.230637 5.041086 3.831786 4.407457 3.232744 20 H 3.109204 3.296952 3.232258 3.512449 3.832573 21 H 5.605498 5.974455 6.138950 6.880895 6.139621 22 O 4.578074 5.271711 4.772188 5.581882 4.401213 23 O 3.786172 4.011009 4.400663 5.045128 4.772976 6 7 8 9 10 6 H 0.000000 7 C 2.129582 0.000000 8 H 2.495486 1.089061 0.000000 9 C 3.500897 1.499142 2.190675 0.000000 10 C 4.003694 2.574937 3.541397 1.542710 0.000000 11 H 4.119856 2.124441 2.504775 1.113747 2.177957 12 H 4.766237 3.317892 4.204483 2.178127 1.109816 13 H 4.142260 2.131620 2.500956 1.109803 2.178098 14 H 4.747333 3.311814 4.203988 2.177905 1.113720 15 C 5.936244 4.576072 5.021514 3.828167 3.828526 16 C 4.051375 3.315159 3.724134 3.378563 3.673183 17 C 4.438701 3.848520 4.540680 3.672979 3.379386 18 H 6.125548 4.476415 4.926356 3.427302 3.427436 19 H 3.513893 3.109681 3.298411 3.612911 4.186647 20 H 4.408673 4.231647 5.042593 4.186723 3.614043 21 H 6.882199 5.606502 5.976403 4.906696 4.907124 22 O 5.046420 3.786970 4.012887 3.448312 3.935981 23 O 5.583119 4.579270 5.273605 3.936077 3.449303 11 12 13 14 15 11 H 0.000000 12 H 2.884158 0.000000 13 H 1.773376 2.276836 0.000000 14 H 2.270667 1.773387 2.882926 0.000000 15 C 2.967801 4.633545 4.631995 2.969018 0.000000 16 C 2.849894 4.755687 4.421213 3.344954 2.290944 17 C 3.343016 4.422564 4.755174 2.852565 2.290937 18 H 2.554068 4.036536 4.035011 2.554231 1.097073 19 H 3.198397 5.273729 4.605114 4.102069 3.262925 20 H 4.100380 4.606640 5.273852 3.201339 3.262919 21 H 3.994553 5.678165 5.676433 3.995816 1.097880 22 O 2.537140 4.883861 4.304640 3.426781 1.457409 23 O 3.425658 4.306781 4.883305 2.539522 1.457406 16 17 18 19 20 16 C 0.000000 17 C 1.344421 0.000000 18 H 3.011904 3.011890 0.000000 19 H 1.068406 2.244533 3.915233 0.000000 20 H 2.244529 1.068406 3.915215 2.898220 0.000000 21 H 2.984963 2.984963 1.863976 3.892193 3.892196 22 O 1.405859 2.260975 2.083655 2.068940 3.322648 23 O 2.260976 1.405850 2.083653 3.322649 2.068931 21 22 23 21 H 0.000000 22 O 2.083688 0.000000 23 O 2.083684 2.332293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077654 0.7836788 0.7482949 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2357472753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583054581252E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000192985 0.000019660 -0.000035511 2 1 -0.000015190 0.000001989 -0.000002385 3 6 -0.000324055 -0.000013539 0.000091556 4 1 -0.000031341 0.000002934 0.000023423 5 6 -0.000325506 0.000013847 0.000092460 6 1 -0.000031436 -0.000003038 0.000023852 7 6 -0.000194371 -0.000019484 -0.000033626 8 1 -0.000015446 -0.000001984 -0.000002065 9 6 -0.000030418 0.000007432 -0.000144892 10 6 -0.000031225 -0.000006760 -0.000144052 11 1 -0.000014885 -0.000001957 -0.000023166 12 1 0.000012927 0.000002307 -0.000018065 13 1 0.000013504 -0.000002341 -0.000018626 14 1 -0.000014372 0.000001710 -0.000022819 15 6 0.000294381 -0.000000017 -0.000066460 16 6 0.000120209 0.000000607 0.000126970 17 6 0.000120294 -0.000001058 0.000127172 18 1 0.000036189 0.000000007 -0.000010816 19 1 0.000007733 -0.000002309 0.000018371 20 1 0.000007746 0.000002270 0.000018411 21 1 0.000014066 -0.000000006 -0.000014039 22 8 0.000296958 -0.000006883 0.000007028 23 8 0.000297222 0.000006614 0.000007278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325506 RMS 0.000099852 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022507844 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59549 # 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 -1.708451 -1.420544 0.353525 2 1 0 -1.706347 -2.509390 0.375061 3 6 0 -2.352390 -0.732049 -0.600860 4 1 0 -2.904595 -1.225051 -1.397533 5 6 0 -2.353528 0.729726 -0.601825 6 1 0 -2.906908 1.220813 -1.398868 7 6 0 -1.710194 1.420489 0.351328 8 1 0 -1.709759 2.509364 0.371402 9 6 0 -0.935338 0.772664 1.459177 10 6 0 -0.935402 -0.770047 1.461075 11 1 0 0.115689 1.136460 1.400196 12 1 0 -1.330079 -1.135863 2.431714 13 1 0 -1.328185 1.140865 2.429640 14 1 0 0.115690 -1.134013 1.404901 15 6 0 2.662549 0.000795 0.357691 16 6 0 1.128915 0.671371 -1.206565 17 6 0 1.129325 -0.673047 -1.205552 18 1 0 2.424270 0.001508 1.428577 19 1 0 0.608215 1.447701 -1.723990 20 1 0 0.609097 -1.450468 -1.721814 21 1 0 3.729122 0.000938 0.097394 22 8 0 2.038139 1.166291 -0.255361 23 8 0 2.038874 -1.165990 -0.253647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089061 0.000000 3 C 1.341466 2.128082 0.000000 4 H 2.129596 2.495479 1.087506 0.000000 5 C 2.439770 3.444564 1.461776 2.181279 0.000000 6 H 3.388797 4.301463 2.181279 2.445865 1.087508 7 C 2.841035 3.929952 2.439774 3.388804 1.341467 8 H 3.929949 5.018756 3.444565 4.301467 2.128079 9 C 2.574944 3.541418 2.918210 4.003703 2.502167 10 C 1.499140 2.190684 2.502174 3.500913 2.918212 11 H 3.310783 4.202730 3.686051 4.746172 3.204771 12 H 2.131450 2.501594 3.225630 4.141278 3.705432 13 H 3.318987 4.205789 3.706849 4.767587 3.226476 14 H 2.124849 2.504406 3.205631 4.121170 3.687480 15 C 4.596289 5.038709 5.158052 5.964613 5.158783 16 C 3.854949 4.545050 3.802098 4.461175 3.535042 17 C 3.323018 3.729815 3.534328 4.076037 3.802962 18 H 4.500817 4.947372 5.241488 6.155335 5.242155 19 H 4.232002 5.042001 3.844205 4.426061 3.247563 20 H 3.111102 3.298405 3.247009 3.535817 3.845096 21 H 5.626137 5.993593 6.165194 6.909707 6.165928 22 O 4.593408 5.284811 4.795812 5.608359 4.426891 23 O 3.804721 4.028235 4.426292 5.074431 4.796682 6 7 8 9 10 6 H 0.000000 7 C 2.129597 0.000000 8 H 2.495473 1.089060 0.000000 9 C 3.500907 1.499136 2.190687 0.000000 10 C 4.003703 2.574935 3.541406 1.542713 0.000000 11 H 4.120433 2.124769 2.505104 1.113771 2.177905 12 H 4.765885 3.317745 4.204369 2.178101 1.109833 13 H 4.142008 2.131549 2.500946 1.109819 2.178069 14 H 4.747886 3.312001 4.204115 2.177849 1.113742 15 C 5.965970 4.597440 5.040852 3.841074 3.841473 16 C 4.077589 3.323965 3.731792 3.373067 3.668160 17 C 4.462651 3.856117 4.546969 3.667928 3.373930 18 H 6.156509 4.501973 4.949460 3.447112 3.447281 19 H 3.537410 3.111704 3.300121 3.601497 4.176817 20 H 4.427451 4.233134 5.043701 4.176877 3.602671 21 H 6.911134 5.627233 5.995724 4.920081 4.920551 22 O 5.075832 3.805613 4.030313 3.454874 3.941765 23 O 5.609734 4.594712 5.286886 3.941837 3.455917 11 12 13 14 15 11 H 0.000000 12 H 2.884048 0.000000 13 H 1.773287 2.276730 0.000000 14 H 2.270479 1.773301 2.882697 0.000000 15 C 2.977087 4.640544 4.638825 2.978411 0.000000 16 C 2.835161 4.748665 4.413587 3.332535 2.290983 17 C 3.330420 4.415039 4.748079 2.838029 2.290975 18 H 2.572638 4.049078 4.047367 2.572841 1.097075 19 H 3.178048 5.263237 4.593086 4.086292 3.263008 20 H 4.084434 4.594690 5.263330 3.181185 3.263000 21 H 4.005446 5.686553 5.684642 4.006816 1.097876 22 O 2.537238 4.885200 4.306045 3.426905 1.457429 23 O 3.425655 4.308354 4.884536 2.539771 1.457427 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011749 3.011733 0.000000 19 H 1.068431 2.244529 3.915125 0.000000 20 H 2.244525 1.068432 3.915105 2.898170 0.000000 21 H 2.985107 2.985107 1.864051 3.892380 3.892384 22 O 1.405853 2.260966 2.083618 2.068996 3.322660 23 O 2.260967 1.405843 2.083616 3.322661 2.068986 21 22 23 21 H 0.000000 22 O 2.083724 0.000000 23 O 2.083720 2.332281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143994 0.7783947 0.7423617 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9519674222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583657464495E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000175415 0.000020498 -0.000034294 2 1 -0.000013648 0.000002069 -0.000002318 3 6 -0.000293157 -0.000014117 0.000087905 4 1 -0.000027608 0.000003027 0.000022900 5 6 -0.000294674 0.000014472 0.000088832 6 1 -0.000027684 -0.000003144 0.000023357 7 6 -0.000176854 -0.000020259 -0.000032198 8 1 -0.000013906 -0.000002053 -0.000001965 9 6 -0.000027391 0.000007539 -0.000134499 10 6 -0.000028004 -0.000006805 -0.000133780 11 1 -0.000014874 -0.000001880 -0.000021059 12 1 0.000012199 0.000002330 -0.000017873 13 1 0.000012741 -0.000002389 -0.000018453 14 1 -0.000014311 0.000001660 -0.000020754 15 6 0.000263883 0.000000000 -0.000058983 16 6 0.000111985 0.000000492 0.000113882 17 6 0.000112062 -0.000001084 0.000114158 18 1 0.000032556 0.000000014 -0.000010415 19 1 0.000007583 -0.000002199 0.000016524 20 1 0.000007594 0.000002150 0.000016584 21 1 0.000011844 -0.000000009 -0.000012265 22 8 0.000267425 -0.000006671 0.000007127 23 8 0.000267655 0.000006359 0.000007589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294674 RMS 0.000090611 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025317808 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85322 # 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 -1.717063 -1.420538 0.352317 2 1 0 -1.714638 -2.509385 0.373684 3 6 0 -2.368029 -0.732040 -0.597282 4 1 0 -2.925856 -1.225038 -1.390047 5 6 0 -2.369242 0.729739 -0.598186 6 1 0 -2.928333 1.220826 -1.391250 7 6 0 -1.718908 1.420499 0.350204 8 1 0 -1.718264 2.509374 0.370194 9 6 0 -0.936482 0.772671 1.452709 10 6 0 -0.936578 -0.770043 1.454635 11 1 0 0.114204 1.136365 1.387053 12 1 0 -1.324975 -1.135768 2.427859 13 1 0 -1.322863 1.140835 2.425799 14 1 0 0.114180 -1.133963 1.391969 15 6 0 2.676156 0.000796 0.355003 16 6 0 1.134341 0.671352 -1.201251 17 6 0 1.134754 -0.673065 -1.200221 18 1 0 2.443201 0.001522 1.427061 19 1 0 0.610938 1.447652 -1.716039 20 1 0 0.611825 -1.450467 -1.713826 21 1 0 3.741381 0.000936 0.089267 22 8 0 2.048575 1.166279 -0.254877 23 8 0 2.049319 -1.165991 -0.253138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089059 0.000000 3 C 1.341464 2.128062 0.000000 4 H 2.129609 2.495465 1.087518 0.000000 5 C 2.439772 3.444556 1.461780 2.181288 0.000000 6 H 3.388806 4.301455 2.181287 2.445865 1.087519 7 C 2.841039 3.929957 2.439777 3.388814 1.341464 8 H 3.929953 5.018762 3.444557 4.301460 2.128059 9 C 2.574943 3.541428 2.918209 4.003712 2.502162 10 C 1.499134 2.190695 2.502170 3.500923 2.918209 11 H 3.310886 4.202746 3.686462 4.746628 3.205313 12 H 2.131361 2.501658 3.225280 4.140917 3.705073 13 H 3.318938 4.205802 3.706622 4.767349 3.226204 14 H 2.125195 2.504650 3.206248 4.121860 3.688020 15 C 4.617420 5.057711 5.185335 5.994198 5.186133 16 C 3.862652 4.551285 3.821110 4.485213 3.555586 17 C 3.331959 3.737417 3.554786 4.102349 3.822081 18 H 4.526050 4.970099 5.271054 6.186059 5.271769 19 H 4.233698 5.043153 3.857061 4.445048 3.262892 20 H 3.113449 3.300218 3.262260 3.559612 3.858072 21 H 5.646626 6.012549 6.191405 6.938547 6.192210 22 O 4.608724 5.297865 4.819465 5.634889 4.452588 23 O 3.823218 4.045366 4.451933 5.103764 4.820429 6 7 8 9 10 6 H 0.000000 7 C 2.129609 0.000000 8 H 2.495458 1.089059 0.000000 9 C 3.500916 1.499130 2.190698 0.000000 10 C 4.003711 2.574933 3.541415 1.542715 0.000000 11 H 4.121060 2.125110 2.505414 1.113789 2.177866 12 H 4.765489 3.317580 4.204251 2.178069 1.109853 13 H 4.141713 2.131469 2.500950 1.109838 2.178033 14 H 4.748497 3.312215 4.204257 2.177805 1.113759 15 C 5.995679 4.618676 5.060052 3.853817 3.854249 16 C 4.104064 3.333056 3.739668 3.367800 3.663339 17 C 4.486869 3.863964 4.553442 3.663087 3.368691 18 H 6.187323 4.527282 4.972332 3.466640 3.466841 19 H 3.561372 3.114206 3.302242 3.590413 4.167271 20 H 4.446637 4.234972 5.045077 4.167318 3.591612 21 H 6.940111 5.647832 6.014891 4.933250 4.933755 22 O 5.105285 3.824223 4.047678 3.461408 3.947520 23 O 5.636418 4.610150 5.300144 3.947572 3.462491 11 12 13 14 15 11 H 0.000000 12 H 2.883938 0.000000 13 H 1.773182 2.276605 0.000000 14 H 2.270333 1.773200 2.882464 0.000000 15 C 2.986342 4.647318 4.645432 2.987758 0.000000 16 C 2.820680 4.741767 4.406104 3.320344 2.291019 17 C 3.318064 4.407644 4.741111 2.823730 2.291011 18 H 2.591080 4.061302 4.059403 2.591312 1.097077 19 H 3.157978 5.252971 4.581325 4.070776 3.263087 20 H 4.068757 4.582989 5.253034 3.161296 3.263079 21 H 4.016200 5.694653 5.692567 4.017662 1.097870 22 O 2.537444 4.886444 4.307350 3.427112 1.457450 23 O 3.425746 4.309816 4.885668 2.540111 1.457447 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011613 3.011596 0.000000 19 H 1.068457 2.244525 3.915043 0.000000 20 H 2.244521 1.068457 3.915021 2.898120 0.000000 21 H 2.985223 2.985223 1.864125 3.892531 3.892536 22 O 1.405845 2.260957 2.083580 2.069050 3.322671 23 O 2.260958 1.405834 2.083578 3.322672 2.069040 21 22 23 21 H 0.000000 22 O 2.083759 0.000000 23 O 2.083755 2.332270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210858 0.7731372 0.7364809 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6686700239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584202191692E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000159198 0.000021013 -0.000031971 2 1 -0.000012254 0.000002118 -0.000002161 3 6 -0.000262806 -0.000014472 0.000083887 4 1 -0.000023956 0.000003070 0.000022136 5 6 -0.000264372 0.000014870 0.000084821 6 1 -0.000024009 -0.000003201 0.000022619 7 6 -0.000160661 -0.000020706 -0.000029663 8 1 -0.000012511 -0.000002094 -0.000001776 9 6 -0.000026435 0.000007544 -0.000122301 10 6 -0.000026855 -0.000006759 -0.000121711 11 1 -0.000014844 -0.000001795 -0.000018804 12 1 0.000011179 0.000002317 -0.000017383 13 1 0.000011682 -0.000002400 -0.000017975 14 1 -0.000014242 0.000001600 -0.000018539 15 6 0.000234336 0.000000021 -0.000051356 16 6 0.000105365 0.000000388 0.000099094 17 6 0.000105427 -0.000001118 0.000099455 18 1 0.000028814 0.000000022 -0.000009683 19 1 0.000007509 -0.000002026 0.000014416 20 1 0.000007524 0.000001967 0.000014496 21 1 0.000010082 -0.000000011 -0.000010443 22 8 0.000240006 -0.000006238 0.000006072 23 8 0.000240220 0.000005891 0.000006772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264372 RMS 0.000081648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028181614 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11095 # 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 -1.725711 -1.420529 0.351161 2 1 0 -1.722922 -2.509378 0.372320 3 6 0 -2.383716 -0.732028 -0.593568 4 1 0 -2.947142 -1.225021 -1.382381 5 6 0 -2.385015 0.729757 -0.594401 6 1 0 -2.949800 1.220845 -1.383433 7 6 0 -1.727677 1.420512 0.349147 8 1 0 -1.726792 2.509387 0.369031 9 6 0 -0.937729 0.772679 1.446264 10 6 0 -0.937852 -0.770037 1.448212 11 1 0 0.112563 1.136292 1.373989 12 1 0 -1.319993 -1.135669 2.423969 13 1 0 -1.317664 1.140793 2.421930 14 1 0 0.112526 -1.133925 1.379117 15 6 0 2.689589 0.000799 0.352437 16 6 0 1.140063 0.671328 -1.196198 17 6 0 1.140480 -0.673089 -1.195144 18 1 0 2.461690 0.001544 1.425583 19 1 0 0.614129 1.447595 -1.708500 20 1 0 0.615022 -1.450476 -1.706235 21 1 0 3.753508 0.000933 0.081543 22 8 0 2.059011 1.166266 -0.254423 23 8 0 2.059763 -1.165994 -0.252647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089058 0.000000 3 C 1.341461 2.128042 0.000000 4 H 2.129621 2.495449 1.087528 0.000000 5 C 2.439774 3.444548 1.461785 2.181296 0.000000 6 H 3.388815 4.301449 2.181296 2.445867 1.087530 7 C 2.841043 3.929961 2.439780 3.388824 1.341461 8 H 3.929958 5.018768 3.444549 4.301454 2.128038 9 C 2.574942 3.541438 2.918206 4.003720 2.502157 10 C 1.499128 2.190705 2.502165 3.500931 2.918207 11 H 3.311007 4.202768 3.686910 4.747123 3.205890 12 H 2.131264 2.501738 3.224897 4.140519 3.704678 13 H 3.318879 4.205815 3.706366 4.767081 3.225902 14 H 2.125547 2.504872 3.206903 4.122589 3.688603 15 C 4.638432 5.076578 5.212522 6.023701 5.213395 16 C 3.870768 4.557831 3.840519 4.509550 3.576555 17 C 3.341373 3.745394 3.575657 4.128963 3.841612 18 H 4.550934 4.992501 5.300288 6.216477 5.301054 19 H 4.235940 5.044726 3.870517 4.464513 3.278928 20 H 3.116537 3.302673 3.278204 3.583953 3.871667 21 H 5.667018 6.031377 6.217598 6.967406 6.218484 22 O 4.624107 5.310950 4.843177 5.661459 4.478336 23 O 3.841768 4.062508 4.477617 5.133116 4.844245 6 7 8 9 10 6 H 0.000000 7 C 2.129621 0.000000 8 H 2.495440 1.089057 0.000000 9 C 3.500923 1.499123 2.190709 0.000000 10 C 4.003718 2.574931 3.541423 1.542717 0.000000 11 H 4.121723 2.125457 2.505705 1.113801 2.177836 12 H 4.765054 3.317402 4.204128 2.178032 1.109874 13 H 4.141384 2.131381 2.500966 1.109858 2.177993 14 H 4.749154 3.312451 4.204413 2.177770 1.113770 15 C 6.025319 4.639810 5.079145 3.866484 3.866942 16 C 4.130860 3.342649 3.747968 3.363049 3.658985 17 C 4.511411 3.872251 4.560269 3.658720 3.363955 18 H 6.217836 4.552250 4.994893 3.485847 3.486077 19 H 3.585899 3.117483 3.305064 3.579987 4.158289 20 H 4.466331 4.237382 5.046914 4.158329 3.581194 21 H 6.969123 5.668352 6.033961 4.946288 4.946821 22 O 5.134767 3.842909 4.065092 3.468097 3.953406 23 O 5.663161 4.625675 5.313465 3.953442 3.469207 11 12 13 14 15 11 H 0.000000 12 H 2.883831 0.000000 13 H 1.773063 2.276464 0.000000 14 H 2.270223 1.773085 2.882229 0.000000 15 C 2.995660 4.653983 4.651932 2.997153 0.000000 16 C 2.806744 4.735264 4.399054 3.308628 2.291050 17 C 3.306194 4.400669 4.734540 2.809961 2.291042 18 H 2.609351 4.073224 4.071132 2.609601 1.097078 19 H 3.138506 5.243222 4.570165 4.055765 3.263161 20 H 4.053594 4.571867 5.243253 3.141990 3.263153 21 H 4.026902 5.702565 5.700306 4.028443 1.097865 22 O 2.537968 4.887776 4.308765 3.427555 1.457471 23 O 3.426084 4.311373 4.886885 2.540750 1.457468 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011486 3.011467 0.000000 19 H 1.068481 2.244522 3.914975 0.000000 20 H 2.244518 1.068481 3.914950 2.898072 0.000000 21 H 2.985322 2.985323 1.864200 3.892659 3.892665 22 O 1.405835 2.260948 2.083542 2.069100 3.322681 23 O 2.260949 1.405823 2.083541 3.322682 2.069089 21 22 23 21 H 0.000000 22 O 2.083793 0.000000 23 O 2.083789 2.332261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277443 0.7678660 0.7306283 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3821029821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584690160678E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000143981 0.000021211 -0.000028901 2 1 -0.000010973 0.000002139 -0.000001938 3 6 -0.000233155 -0.000014598 0.000079409 4 1 -0.000020428 0.000003068 0.000021152 5 6 -0.000234767 0.000015028 0.000080340 6 1 -0.000020458 -0.000003216 0.000021664 7 6 -0.000145451 -0.000020836 -0.000026370 8 1 -0.000011226 -0.000002104 -0.000001519 9 6 -0.000026666 0.000007464 -0.000109024 10 6 -0.000026921 -0.000006633 -0.000108554 11 1 -0.000014756 -0.000001711 -0.000016509 12 1 0.000009989 0.000002273 -0.000016661 13 1 0.000010461 -0.000002380 -0.000017266 14 1 -0.000014119 0.000001539 -0.000016278 15 6 0.000205865 0.000000050 -0.000043684 16 6 0.000099563 0.000000283 0.000083431 17 6 0.000099604 -0.000001152 0.000083894 18 1 0.000025052 0.000000030 -0.000008650 19 1 0.000007434 -0.000001797 0.000012158 20 1 0.000007451 0.000001726 0.000012260 21 1 0.000008731 -0.000000013 -0.000008638 22 8 0.000214279 -0.000005615 0.000004376 23 8 0.000214473 0.000005244 0.000005308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234767 RMS 0.000072968 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031153390 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.36868 # 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 -1.734435 -1.420518 0.350095 2 1 0 -1.731246 -2.509369 0.371013 3 6 0 -2.399441 -0.732011 -0.589709 4 1 0 -2.968406 -1.224999 -1.374554 5 6 0 -2.400837 0.729778 -0.590459 6 1 0 -2.971268 1.220870 -1.375431 7 6 0 -1.736543 1.420527 0.348204 8 1 0 -1.735398 2.509403 0.367966 9 6 0 -0.939157 0.772687 1.439913 10 6 0 -0.939301 -0.770030 1.441879 11 1 0 0.110693 1.136239 1.361094 12 1 0 -1.315243 -1.135568 2.420102 13 1 0 -1.312690 1.140740 2.418097 14 1 0 0.110653 -1.133897 1.366438 15 6 0 2.702820 0.000805 0.350027 16 6 0 1.146178 0.671296 -1.191514 17 6 0 1.146598 -0.673122 -1.190426 18 1 0 2.479597 0.001576 1.424157 19 1 0 0.617927 1.447528 -1.701529 20 1 0 0.618824 -1.450498 -1.699191 21 1 0 3.765506 0.000932 0.074360 22 8 0 2.069477 1.166253 -0.254033 23 8 0 2.070236 -1.165999 -0.252203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089056 0.000000 3 C 1.341457 2.128020 0.000000 4 H 2.129631 2.495431 1.087538 0.000000 5 C 2.439777 3.444540 1.461791 2.181306 0.000000 6 H 3.388824 4.301442 2.181305 2.445871 1.087540 7 C 2.841047 3.929966 2.439782 3.388834 1.341458 8 H 3.929962 5.018775 3.444541 4.301447 2.128016 9 C 2.574941 3.541447 2.918203 4.003726 2.502151 10 C 1.499121 2.190715 2.502159 3.500936 2.918203 11 H 3.311137 4.202792 3.687379 4.747638 3.206486 12 H 2.131161 2.501830 3.224486 4.140092 3.704256 13 H 3.318816 4.205833 3.706092 4.766793 3.225579 14 H 2.125901 2.505072 3.207584 4.123341 3.689216 15 C 4.659334 5.095327 5.239579 6.053063 5.240537 16 C 3.879457 4.564833 3.860422 4.534230 3.598056 17 C 3.351442 3.753916 3.597043 4.155927 3.861656 18 H 4.575372 5.014495 5.329054 6.246440 5.329878 19 H 4.238922 5.046888 3.884719 4.484540 3.295842 20 H 3.120625 3.306022 3.295010 3.608941 3.886032 21 H 5.687346 6.050116 6.243778 6.996273 6.244757 22 O 4.639624 5.324132 4.866961 5.688051 4.504153 23 O 3.860449 4.079744 4.503362 5.162467 4.868150 6 7 8 9 10 6 H 0.000000 7 C 2.129630 0.000000 8 H 2.495421 1.089056 0.000000 9 C 3.500929 1.499116 2.190719 0.000000 10 C 4.003724 2.574929 3.541431 1.542718 0.000000 11 H 4.122404 2.125805 2.505979 1.113808 2.177814 12 H 4.764587 3.317209 4.203999 2.177992 1.109897 13 H 4.141033 2.131288 2.500991 1.109880 2.177949 14 H 4.749843 3.312706 4.204579 2.177743 1.113775 15 C 6.054835 4.660854 5.098153 3.879130 3.879610 16 C 4.158031 3.352933 3.756873 3.359064 3.655325 17 C 4.536326 3.881141 4.567598 3.655055 3.359970 18 H 6.247904 4.576783 5.017063 3.504675 3.504933 19 H 3.611098 3.121804 3.308855 3.570515 4.150124 20 H 4.486623 4.240562 5.049388 4.150160 3.571710 21 H 6.998162 5.688830 6.052981 4.959254 4.959808 22 O 5.164264 3.861753 4.082647 3.475086 3.959552 23 O 5.689952 4.641355 5.326917 3.959572 3.476208 11 12 13 14 15 11 H 0.000000 12 H 2.883730 0.000000 13 H 1.772934 2.276310 0.000000 14 H 2.270143 1.772960 2.881989 0.000000 15 C 3.005093 4.660620 4.658399 3.006654 0.000000 16 C 2.793601 4.729389 4.392687 3.297599 2.291078 17 C 3.295018 4.394364 4.728597 2.796972 2.291069 18 H 2.627384 4.084827 4.082530 2.627647 1.097080 19 H 3.119911 5.234250 4.559903 4.041473 3.263230 20 H 4.039152 4.561619 5.234245 3.123549 3.263221 21 H 4.037606 5.710354 5.707919 4.039214 1.097859 22 O 2.538970 4.889346 4.310450 3.428354 1.457492 23 O 3.426782 4.313190 4.888327 2.541849 1.457489 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011356 3.011337 0.000000 19 H 1.068504 2.244521 3.914908 0.000000 20 H 2.244516 1.068504 3.914882 2.898027 0.000000 21 H 2.985415 2.985417 1.864273 3.892773 3.892781 22 O 1.405821 2.260938 2.083505 2.069144 3.322690 23 O 2.260939 1.405809 2.083505 3.322691 2.069133 21 22 23 21 H 0.000000 22 O 2.083826 0.000000 23 O 2.083821 2.332254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342992 0.7625509 0.7247873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0892420057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585123142432E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000129469 0.000021129 -0.000025445 2 1 -0.000009779 0.000002135 -0.000001680 3 6 -0.000204444 -0.000014519 0.000074465 4 1 -0.000017071 0.000003024 0.000019991 5 6 -0.000206120 0.000014975 0.000075396 6 1 -0.000017077 -0.000003195 0.000020541 7 6 -0.000130920 -0.000020693 -0.000022673 8 1 -0.000010023 -0.000002088 -0.000001225 9 6 -0.000027247 0.000007332 -0.000095445 10 6 -0.000027393 -0.000006452 -0.000095057 11 1 -0.000014594 -0.000001641 -0.000014278 12 1 0.000008747 0.000002210 -0.000015787 13 1 0.000009204 -0.000002337 -0.000016425 14 1 -0.000013907 0.000001482 -0.000014068 15 6 0.000178644 0.000000076 -0.000036090 16 6 0.000093893 0.000000175 0.000067765 17 6 0.000093924 -0.000001171 0.000068310 18 1 0.000021365 0.000000038 -0.000007380 19 1 0.000007286 -0.000001525 0.000009868 20 1 0.000007306 0.000001444 0.000009992 21 1 0.000007724 -0.000000014 -0.000006918 22 8 0.000189884 -0.000004844 0.000002486 23 8 0.000190067 0.000004459 0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206120 RMS 0.000064610 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034338462 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62641 # 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 -1.743262 -1.420504 0.349153 2 1 0 -1.739643 -2.509357 0.369798 3 6 0 -2.415192 -0.731990 -0.585702 4 1 0 -2.989608 -1.224972 -1.366583 5 6 0 -2.416701 0.729806 -0.586351 6 1 0 -2.992705 1.220903 -1.367252 7 6 0 -1.745536 1.420546 0.347411 8 1 0 -1.744124 2.509422 0.367045 9 6 0 -0.940812 0.772696 1.433707 10 6 0 -0.940977 -0.770021 1.435686 11 1 0 0.108551 1.136200 1.348416 12 1 0 -1.310792 -1.135464 2.416305 13 1 0 -1.307992 1.140680 2.414344 14 1 0 0.108513 -1.133879 1.353998 15 6 0 2.715807 0.000814 0.347813 16 6 0 1.152762 0.671257 -1.187291 17 6 0 1.153185 -0.673165 -1.186158 18 1 0 2.496787 0.001620 1.422809 19 1 0 0.622445 1.447450 -1.695262 20 1 0 0.623346 -1.450536 -1.692826 21 1 0 3.777365 0.000931 0.067856 22 8 0 2.079984 1.166240 -0.253730 23 8 0 2.080751 -1.166008 -0.251827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089054 0.000000 3 C 1.341453 2.127999 0.000000 4 H 2.129639 2.495411 1.087548 0.000000 5 C 2.439779 3.444532 1.461796 2.181316 0.000000 6 H 3.388833 4.301436 2.181315 2.445877 1.087550 7 C 2.841052 3.929971 2.439785 3.388843 1.341454 8 H 3.929967 5.018782 3.444533 4.301441 2.127994 9 C 2.574939 3.541455 2.918199 4.003731 2.502143 10 C 1.499114 2.190724 2.502152 3.500940 2.918198 11 H 3.311265 4.202808 3.687848 4.748151 3.207083 12 H 2.131055 2.501936 3.224056 4.139647 3.703810 13 H 3.318756 4.205861 3.705815 4.766503 3.225249 14 H 2.126250 2.505249 3.208277 4.124102 3.689849 15 C 4.680112 5.113949 5.266460 6.082225 5.267517 16 C 3.888840 4.572399 3.880890 4.559283 3.620169 17 C 3.362306 3.763118 3.619022 4.183273 3.882291 18 H 4.599259 5.035988 5.357222 6.275808 5.358110 19 H 4.242801 5.049777 3.899784 4.505196 3.313775 20 H 3.125926 3.310474 3.312815 3.634659 3.901290 21 H 5.707620 6.068780 6.269934 7.025125 6.271021 22 O 4.655311 5.337448 4.890817 5.714639 4.530043 23 O 3.879307 4.097123 4.529166 5.191791 4.892146 6 7 8 9 10 6 H 0.000000 7 C 2.129638 0.000000 8 H 2.495400 1.089054 0.000000 9 C 3.500932 1.499109 2.190729 0.000000 10 C 4.003727 2.574926 3.541439 1.542719 0.000000 11 H 4.123084 2.126147 2.506239 1.113810 2.177798 12 H 4.764095 3.317003 4.203860 2.177948 1.109921 13 H 4.140672 2.131193 2.501020 1.109903 2.177901 14 H 4.750554 3.312975 4.204758 2.177720 1.113775 15 C 6.084175 4.681797 5.117077 3.891765 3.892265 16 C 4.185618 3.364057 3.766532 3.356035 3.652537 17 C 4.561655 3.890764 4.575555 3.652264 3.356927 18 H 6.277389 4.600776 5.038754 3.523033 3.523324 19 H 3.637063 3.127391 3.313842 3.562234 4.142982 20 H 4.507595 4.244677 5.052648 4.143013 3.563397 21 H 7.027213 5.709282 6.071976 4.972159 4.972733 22 O 5.193756 3.880805 4.100403 3.482460 3.966035 23 O 5.716771 4.657233 5.340548 3.966036 3.483582 11 12 13 14 15 11 H 0.000000 12 H 2.883639 0.000000 13 H 1.772799 2.276147 0.000000 14 H 2.270086 1.772830 2.881743 0.000000 15 C 3.014647 4.667257 4.664848 3.016276 0.000000 16 C 2.781431 4.724324 4.387191 3.287418 2.291101 17 C 3.284681 4.388923 4.723457 2.784958 2.291092 18 H 2.645085 4.096053 4.093524 2.645363 1.097082 19 H 3.102409 5.226264 4.550776 4.028073 3.263292 20 H 4.025590 4.552485 5.226215 3.106198 3.263283 21 H 4.048317 5.718037 5.715408 4.049991 1.097853 22 O 2.540536 4.891246 4.312500 3.429582 1.457513 23 O 3.427902 4.315371 4.890078 2.543507 1.457510 16 17 18 19 20 16 C 0.000000 17 C 1.344422 0.000000 18 H 3.011218 3.011198 0.000000 19 H 1.068526 2.244522 3.914837 0.000000 20 H 2.244516 1.068526 3.914808 2.897987 0.000000 21 H 2.985510 2.985511 1.864344 3.892881 3.892890 22 O 1.405804 2.260927 2.083470 2.069182 3.322696 23 O 2.260928 1.405791 2.083470 3.322698 2.069170 21 22 23 21 H 0.000000 22 O 2.083858 0.000000 23 O 2.083853 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406849 0.7571749 0.7189509 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7880858353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000199 0.000001 -0.000168 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585503388828E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.000115462 0.000020847 -0.000021983 2 1 -0.000008643 0.000002109 -0.000001418 3 6 -0.000176941 -0.000014286 0.000069153 4 1 -0.000013925 0.000002950 0.000018718 5 6 -0.000178717 0.000014754 0.000070096 6 1 -0.000013901 -0.000003154 0.000019323 7 6 -0.000116873 -0.000020354 -0.000018924 8 1 -0.000008882 -0.000002053 -0.000000917 9 6 -0.000027490 0.000007203 -0.000082297 10 6 -0.000027587 -0.000006232 -0.000081939 11 1 -0.000014365 -0.000001597 -0.000012198 12 1 0.000007559 0.000002134 -0.000014851 13 1 0.000008037 -0.000002286 -0.000015563 14 1 -0.000013601 0.000001432 -0.000011992 15 6 0.000152871 0.000000108 -0.000028728 16 6 0.000087840 0.000000068 0.000052868 17 6 0.000087866 -0.000001186 0.000053490 18 1 0.000017841 0.000000047 -0.000005963 19 1 0.000007021 -0.000001230 0.000007655 20 1 0.000007042 0.000001140 0.000007802 21 1 0.000006972 -0.000000017 -0.000005335 22 8 0.000166577 -0.000003987 0.000000801 23 8 0.000166763 0.000003588 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178717 RMS 0.000056626 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037945209 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88413 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 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 -1.096032 -1.351014 0.114914 2 1 0 -0.952428 -2.427776 0.028306 3 6 0 -2.044793 -0.698698 -0.685101 4 1 0 -2.644937 -1.253095 -1.399700 5 6 0 -2.045597 0.696272 -0.686218 6 1 0 -2.646318 1.248778 -1.401826 7 6 0 -1.097970 1.351070 0.112933 8 1 0 -0.955052 2.427702 0.024134 9 6 0 -0.723485 0.771941 1.454052 10 6 0 -0.722902 -0.769277 1.455372 11 1 0 0.267629 1.161839 1.763165 12 1 0 -1.443661 -1.141335 2.212300 13 1 0 -1.443855 1.144762 2.210967 14 1 0 0.268219 -1.157864 1.766022 15 6 0 2.340618 0.000707 0.378171 16 6 0 0.595055 0.706831 -0.967566 17 6 0 0.595056 -0.708368 -0.966165 18 1 0 2.197828 0.001539 1.466487 19 1 0 0.364086 1.408404 -1.748684 20 1 0 0.365233 -1.411092 -1.746687 21 1 0 3.382732 0.000710 0.031592 22 8 0 1.677321 1.164795 -0.180881 23 8 0 1.677901 -1.164555 -0.178975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089742 0.000000 3 C 1.402030 2.166085 0.000000 4 H 2.168582 2.506723 1.085440 0.000000 5 C 2.394758 3.386036 1.394970 2.160624 0.000000 6 H 3.385677 4.293203 2.160600 2.501874 1.085461 7 C 2.702086 3.782594 2.394761 3.385681 1.401927 8 H 3.782435 4.855481 3.385990 4.293167 2.166042 9 C 2.537523 3.510463 2.912835 3.992073 2.516835 10 C 1.508136 2.199959 2.516744 3.475590 2.912689 11 H 3.300111 4.169365 3.847453 4.931395 3.401065 12 H 2.136314 2.581873 2.992026 3.808161 3.484326 13 H 3.277701 4.215274 3.485209 4.497692 2.992811 14 H 2.150499 2.474330 3.401302 4.303177 3.847732 15 C 3.702299 4.106591 4.566349 5.439540 4.566795 16 C 2.875111 3.634862 3.004013 3.811246 2.655619 17 C 2.107488 2.517944 2.654787 3.313945 3.004069 18 H 3.808631 4.230136 4.808274 5.765545 4.808685 19 H 3.635840 4.428000 3.372504 4.032317 2.728102 20 H 2.367374 2.433203 2.728131 3.034219 3.373081 21 H 4.679041 4.969020 5.519134 6.320870 5.519584 22 O 3.756099 4.457119 4.192968 5.100355 3.786159 23 O 2.795682 2.925290 3.785714 4.492764 4.193376 6 7 8 9 10 6 H 0.000000 7 C 2.168488 0.000000 8 H 2.506712 1.089701 0.000000 9 C 3.475731 1.508055 2.199962 0.000000 10 C 3.991949 2.537457 3.510414 1.541218 0.000000 11 H 4.303001 2.150333 2.474184 1.108999 2.192053 12 H 4.496769 3.277030 4.214834 2.180416 1.109441 13 H 3.809070 2.136340 2.582073 1.109436 2.180422 14 H 4.931705 3.300594 4.169753 2.192019 1.108974 15 C 5.440184 3.703743 4.108173 3.337821 3.337423 16 C 3.314934 2.109230 2.519464 2.758083 3.128343 17 C 3.811395 2.876121 3.635720 3.128469 2.757638 18 H 5.766159 3.809938 4.231702 3.021216 3.020753 19 H 3.034523 2.367808 2.433512 3.441717 4.023657 20 H 4.032776 3.637126 4.428916 4.024384 3.442259 21 H 6.321535 4.680467 4.970585 4.413526 4.413191 22 O 4.493509 2.797010 2.926833 2.931078 3.489847 23 O 5.100825 3.757530 4.458475 3.490479 2.931073 11 12 13 14 15 11 H 0.000000 12 H 2.904280 0.000000 13 H 1.769180 2.286097 0.000000 14 H 2.319704 1.769172 2.903663 0.000000 15 C 2.750221 4.357643 4.357779 2.750137 0.000000 16 C 2.787674 4.205190 3.801580 3.325118 2.314435 17 C 3.324774 3.800850 4.205404 2.788138 2.314522 18 H 2.271560 3.888810 3.888839 2.270975 1.097644 19 H 3.521815 5.045643 4.360849 4.352939 3.226732 20 H 4.352994 4.361014 5.046604 3.523160 3.226506 21 H 3.748390 5.417916 5.417977 3.748430 1.098234 22 O 2.401365 4.559176 3.932313 3.342267 1.451759 23 O 3.342585 3.932287 4.559619 2.402136 1.451703 16 17 18 19 20 16 C 0.000000 17 C 1.415200 0.000000 18 H 2.998489 2.998440 0.000000 19 H 1.075034 2.268569 3.959698 0.000000 20 H 2.268357 1.075106 3.959598 2.819496 0.000000 21 H 3.044349 3.044576 1.860893 3.776666 3.776341 22 O 1.414180 2.301458 2.082767 2.059596 3.287631 23 O 2.301416 1.414329 2.082701 3.287889 2.059514 21 22 23 21 H 0.000000 22 O 2.075732 0.000000 23 O 2.075723 2.329351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037385 1.1009530 1.0258746 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5227653400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.013014 -0.000005 -0.004455 Rot= 0.999988 -0.000001 0.004852 0.000001 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669961373853E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.02D-08 NDo= 72 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 0.015065000 0.002728071 -0.005182606 2 1 -0.000066268 0.000070973 -0.000028684 3 6 -0.002457105 0.005274530 -0.002801383 4 1 -0.000577786 -0.000174979 0.000663816 5 6 -0.002453734 -0.005277809 -0.002788403 6 1 -0.000577848 0.000174593 0.000663261 7 6 0.015055891 -0.002724145 -0.005175646 8 1 -0.000070249 -0.000069113 -0.000025759 9 6 -0.000553903 0.000120339 0.000750115 10 6 -0.000559764 -0.000117584 0.000752087 11 1 -0.000063658 -0.000041284 0.000220716 12 1 -0.000125687 -0.000049536 -0.000120784 13 1 -0.000127878 0.000050529 -0.000122811 14 1 -0.000063516 0.000037008 0.000211990 15 6 -0.000803272 -0.000005010 -0.000460532 16 6 -0.011901612 0.007628217 0.008262351 17 6 -0.011890742 -0.007630177 0.008274280 18 1 -0.000002943 0.000005713 -0.000023598 19 1 0.001236637 -0.000752811 -0.000852655 20 1 0.001229826 0.000753516 -0.000854933 21 1 -0.000077812 -0.000001186 -0.000054173 22 8 -0.000107547 -0.000431074 -0.000657299 23 8 -0.000106031 0.000431220 -0.000649349 ------------------------------------------------------------------- Cartesian Forces: Max 0.015065000 RMS 0.004087816 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 = 0.000015967 at pt 44 Maximum DWI gradient std dev = 0.027139551 at pt 27 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 -1.079187 -1.347864 0.108942 2 1 0 -0.953607 -2.427437 0.028127 3 6 0 -2.047465 -0.692861 -0.688148 4 1 0 -2.653215 -1.255896 -1.391050 5 6 0 -2.048265 0.690430 -0.689252 6 1 0 -2.654604 1.251581 -1.393182 7 6 0 -1.081129 1.347924 0.106970 8 1 0 -0.956256 2.427369 0.023973 9 6 0 -0.724154 0.772075 1.454929 10 6 0 -0.723576 -0.769411 1.456249 11 1 0 0.267022 1.161219 1.766205 12 1 0 -1.445297 -1.142032 2.210890 13 1 0 -1.445519 1.145464 2.209532 14 1 0 0.267618 -1.157274 1.768983 15 6 0 2.339712 0.000705 0.377637 16 6 0 0.581714 0.715061 -0.958067 17 6 0 0.581725 -0.716596 -0.956657 18 1 0 2.197780 0.001586 1.466143 19 1 0 0.380207 1.400544 -1.762838 20 1 0 0.381300 -1.403223 -1.760837 21 1 0 3.381789 0.000696 0.030823 22 8 0 1.677292 1.164447 -0.181421 23 8 0 1.677872 -1.164208 -0.179507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089853 0.000000 3 C 1.414901 2.172171 0.000000 4 H 2.176235 2.505042 1.085362 0.000000 5 C 2.393922 3.381419 1.383292 2.155613 0.000000 6 H 3.390491 4.295193 2.155585 2.507478 1.085383 7 C 2.695789 3.778336 2.393914 3.390486 1.414786 8 H 3.778189 4.854808 3.381374 4.295160 2.172126 9 C 2.536114 3.510739 2.913756 3.991684 2.521398 10 C 1.508742 2.200340 2.521306 3.473800 2.913607 11 H 3.294586 4.170048 3.849457 4.933405 3.407560 12 H 2.143499 2.580403 2.994793 3.800789 3.483146 13 H 3.280756 4.214988 3.484011 4.493245 2.995548 14 H 2.146146 2.476950 3.407753 4.304276 3.849706 15 C 3.685065 4.106577 4.567741 5.443952 4.568185 16 C 2.855303 3.633879 2.994609 3.812730 2.643797 17 C 2.071865 2.500803 2.642972 3.308229 2.994674 18 H 3.794933 4.230754 4.810960 5.768619 4.811354 19 H 3.631410 4.431710 3.380961 4.049265 2.748514 20 H 2.373217 2.455887 2.748486 3.060511 3.381488 21 H 4.661010 4.969053 5.520393 6.326295 5.520844 22 O 3.740881 4.457260 4.192873 5.106324 3.789770 23 O 2.778184 2.926353 3.789330 4.498284 4.193282 6 7 8 9 10 6 H 0.000000 7 C 2.176135 0.000000 8 H 2.505034 1.089808 0.000000 9 C 3.473946 1.508651 2.200341 0.000000 10 C 3.991558 2.536041 3.510691 1.541487 0.000000 11 H 4.304160 2.146027 2.476876 1.109394 2.191960 12 H 4.492343 3.280089 4.214545 2.180672 1.108698 13 H 3.801671 2.143488 2.580567 1.108699 2.180684 14 H 4.933685 3.295060 4.170442 2.191946 1.109371 15 C 5.444602 3.686517 4.108184 3.338090 3.337696 16 C 3.309220 2.073612 2.502350 2.744284 3.120314 17 C 3.812886 2.856331 3.634767 3.120450 2.743850 18 H 5.769217 3.796211 4.232283 3.021833 3.021399 19 H 3.060868 2.373700 2.456256 3.459568 4.036033 20 H 4.049675 3.632659 4.432611 4.036719 3.460074 21 H 6.326969 4.662451 4.970656 4.413827 4.413493 22 O 4.499031 2.779517 2.927923 2.932327 3.490836 23 O 5.106799 3.742320 4.458638 3.491461 2.932322 11 12 13 14 15 11 H 0.000000 12 H 2.904264 0.000000 13 H 1.769064 2.287497 0.000000 14 H 2.318495 1.769065 2.903708 0.000000 15 C 2.751537 4.358091 4.358244 2.751424 0.000000 16 C 2.778443 4.195218 3.785315 3.322814 2.320553 17 C 3.322529 3.784596 4.195443 2.778844 2.320642 18 H 2.272138 3.890311 3.890336 2.271606 1.097721 19 H 3.538959 5.058426 4.379277 4.362209 3.221932 20 H 4.362276 4.379417 5.059339 3.540204 3.221718 21 H 3.749684 5.418420 5.418502 3.749687 1.098273 22 O 2.404603 4.559996 3.933061 3.343897 1.451083 23 O 3.344234 3.933024 4.560446 2.405302 1.451021 16 17 18 19 20 16 C 0.000000 17 C 1.431657 0.000000 18 H 2.999585 2.999563 0.000000 19 H 1.076174 2.274384 3.960679 0.000000 20 H 2.274144 1.076259 3.960617 2.803769 0.000000 21 H 3.054282 3.054502 1.860651 3.766469 3.766161 22 O 1.416128 2.310753 2.082696 2.058896 3.281323 23 O 2.310707 1.416282 2.082677 3.281589 2.058843 21 22 23 21 H 0.000000 22 O 2.074770 0.000000 23 O 2.074746 2.328655 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066312 1.1037284 1.0281600 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6423323679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000088 0.000000 -0.000107 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106419750314E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=7.91D-08 Max=9.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.53D-08 NDo= 72 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 0.029934386 0.005835576 -0.011179487 2 1 -0.000153189 0.000119906 -0.000047916 3 6 -0.004409346 0.008981373 -0.005162266 4 1 -0.001232978 -0.000415104 0.001373189 5 6 -0.004402694 -0.008994474 -0.005144096 6 1 -0.001234042 0.000415684 0.001372410 7 6 0.029917254 -0.005825684 -0.011152021 8 1 -0.000150594 -0.000120723 -0.000049068 9 6 -0.001103088 0.000213740 0.001513004 10 6 -0.001104604 -0.000214538 0.001508376 11 1 -0.000105519 -0.000107815 0.000497741 12 1 -0.000275132 -0.000129300 -0.000270841 13 1 -0.000276578 0.000128317 -0.000271081 14 1 -0.000105426 0.000107347 0.000494307 15 6 -0.001708323 -0.000001844 -0.001016269 16 6 -0.023927234 0.014301698 0.016988843 17 6 -0.023933221 -0.014291503 0.017021994 18 1 -0.000016154 0.000001948 -0.000054293 19 1 0.002386075 -0.001391753 -0.001835183 20 1 0.002381619 0.001391442 -0.001833034 21 1 -0.000152778 -0.000000740 -0.000122586 22 8 -0.000166078 -0.000859632 -0.001320647 23 8 -0.000162356 0.000856078 -0.001311076 ------------------------------------------------------------------- Cartesian Forces: Max 0.029934386 RMS 0.008112048 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 = 0.000015077 at pt 13 Maximum DWI gradient std dev = 0.011053820 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.51541 # 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 -1.062264 -1.344555 0.102532 2 1 0 -0.954546 -2.426839 0.027833 3 6 0 -2.049896 -0.687967 -0.691009 4 1 0 -2.661794 -1.258925 -1.381782 5 6 0 -2.050692 0.685528 -0.692102 6 1 0 -2.663192 1.254614 -1.383920 7 6 0 -1.064214 1.344620 0.100575 8 1 0 -0.957172 2.426765 0.023668 9 6 0 -0.724769 0.772183 1.455753 10 6 0 -0.724191 -0.769519 1.457070 11 1 0 0.266309 1.160462 1.769663 12 1 0 -1.447248 -1.142986 2.208911 13 1 0 -1.447478 1.146409 2.207555 14 1 0 0.266904 -1.156517 1.772424 15 6 0 2.338721 0.000704 0.377050 16 6 0 0.568210 0.722993 -0.948349 17 6 0 0.568218 -0.724521 -0.946920 18 1 0 2.197683 0.001595 1.465767 19 1 0 0.395687 1.391750 -1.775724 20 1 0 0.396751 -1.394434 -1.773703 21 1 0 3.380747 0.000692 0.029948 22 8 0 1.677215 1.164077 -0.181978 23 8 0 1.677797 -1.163839 -0.180061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090193 0.000000 3 C 1.426966 2.177200 0.000000 4 H 2.183808 2.503145 1.085164 0.000000 5 C 2.393673 3.377376 1.373495 2.151743 0.000000 6 H 3.395319 4.297163 2.151715 2.513540 1.085185 7 C 2.689177 3.773754 2.393655 3.395305 1.426843 8 H 3.773608 4.853606 3.377330 4.297131 2.177159 9 C 2.534895 3.510769 2.914891 3.991125 2.525642 10 C 1.509878 2.200566 2.525547 3.471729 2.914740 11 H 3.289307 4.170514 3.851805 4.935467 3.413847 12 H 2.150739 2.578398 2.996625 3.792314 3.481879 13 H 3.283963 4.214531 3.482745 4.488155 2.997381 14 H 2.142565 2.479769 3.414030 4.305435 3.852047 15 C 3.667667 4.106157 4.568914 5.448422 4.569356 16 C 2.835057 3.632238 2.985215 3.814287 2.631675 17 C 2.035746 2.483312 2.630845 3.302676 2.985274 18 H 3.781241 4.231016 4.813430 5.771652 4.813820 19 H 3.625029 4.433686 3.388614 4.065644 2.767266 20 H 2.377281 2.477376 2.767201 3.086529 3.389112 21 H 4.642769 4.968670 5.521405 6.331819 5.521856 22 O 3.725443 4.457002 4.192915 5.112482 3.792958 23 O 2.760516 2.927049 3.792521 4.503912 4.193325 6 7 8 9 10 6 H 0.000000 7 C 2.183703 0.000000 8 H 2.503147 1.090142 0.000000 9 C 3.471882 1.509773 2.200573 0.000000 10 C 3.990998 2.534813 3.510720 1.541703 0.000000 11 H 4.305337 2.142443 2.479704 1.109746 2.191719 12 H 4.487253 3.283288 4.214093 2.181076 1.107950 13 H 3.793200 2.150708 2.578580 1.107953 2.181090 14 H 4.935738 3.289778 4.170901 2.191706 1.109722 15 C 5.449077 3.669130 4.107744 3.338225 3.337831 16 C 3.303680 2.037515 2.484844 2.730187 3.111901 17 C 3.814440 2.836093 3.633106 3.112037 2.729746 18 H 5.772251 3.782517 4.232518 3.022355 3.021927 19 H 3.086917 2.377820 2.477760 3.475878 4.046748 20 H 4.066034 3.626259 4.434547 4.047397 3.476337 21 H 6.332499 4.644223 4.970253 4.413998 4.413662 22 O 4.504664 2.761859 2.928595 2.933475 3.491708 23 O 5.112961 3.726895 4.458364 3.492333 2.933467 11 12 13 14 15 11 H 0.000000 12 H 2.904322 0.000000 13 H 1.768902 2.289395 0.000000 14 H 2.316980 1.768903 2.903775 0.000000 15 C 2.753053 4.358589 4.358749 2.752936 0.000000 16 C 2.769497 4.184762 3.768555 3.320534 2.326605 17 C 3.320261 3.767822 4.184987 2.769881 2.326699 18 H 2.272780 3.892024 3.892049 2.272261 1.097815 19 H 3.555278 5.069380 4.395903 4.370309 3.216337 20 H 4.370349 4.395995 5.070254 3.556470 3.216115 21 H 3.751186 5.418986 5.419077 3.751183 1.098316 22 O 2.408231 4.560829 3.933687 3.345717 1.450358 23 O 3.346057 3.933640 4.561283 2.408915 1.450295 16 17 18 19 20 16 C 0.000000 17 C 1.447514 0.000000 18 H 3.000592 3.000577 0.000000 19 H 1.077752 2.279317 3.960680 0.000000 20 H 2.279057 1.077847 3.960608 2.786185 0.000000 21 H 3.064172 3.064397 1.860435 3.755806 3.755498 22 O 1.418370 2.319874 2.082623 2.057711 3.274012 23 O 2.319824 1.418534 2.082611 3.274291 2.057656 21 22 23 21 H 0.000000 22 O 2.073740 0.000000 23 O 2.073711 2.327917 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097186 1.1066327 1.0304705 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7780573013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168448869044E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.11D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 0.040981792 0.008425169 -0.016362772 2 1 -0.000140178 0.000187265 -0.000088483 3 6 -0.005335060 0.010191410 -0.006541149 4 1 -0.001748378 -0.000625084 0.001983506 5 6 -0.005329644 -0.010209307 -0.006520725 6 1 -0.001750162 0.000625973 0.001982532 7 6 0.040966096 -0.008417046 -0.016327076 8 1 -0.000134758 -0.000188268 -0.000091149 9 6 -0.001359340 0.000224685 0.001900294 10 6 -0.001358907 -0.000226473 0.001891495 11 1 -0.000162703 -0.000170410 0.000772863 12 1 -0.000442741 -0.000226159 -0.000488919 13 1 -0.000444039 0.000224150 -0.000488078 14 1 -0.000163021 0.000170738 0.000770027 15 6 -0.002566353 -0.000001762 -0.001513884 16 6 -0.033050859 0.018562081 0.023819184 17 6 -0.033054994 -0.018542071 0.023862685 18 1 -0.000021822 0.000001383 -0.000079084 19 1 0.003060297 -0.001982714 -0.002306141 20 1 0.003053657 0.001981419 -0.002301561 21 1 -0.000223536 -0.000000655 -0.000188983 22 8 -0.000389378 -0.001224572 -0.001846796 23 8 -0.000385969 0.001220249 -0.001837784 ------------------------------------------------------------------- Cartesian Forces: Max 0.040981792 RMS 0.011085069 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006529340 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77310 # 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 -1.045298 -1.340985 0.095568 2 1 0 -0.954925 -2.425905 0.027292 3 6 0 -2.051955 -0.684070 -0.693603 4 1 0 -2.670592 -1.262185 -1.371841 5 6 0 -2.052750 0.681623 -0.694688 6 1 0 -2.671999 1.257877 -1.373984 7 6 0 -1.047252 1.341052 0.093625 8 1 0 -0.957523 2.425825 0.023113 9 6 0 -0.725288 0.772259 1.456481 10 6 0 -0.724710 -0.769596 1.457794 11 1 0 0.265432 1.159598 1.773702 12 1 0 -1.449643 -1.144225 2.206141 13 1 0 -1.449879 1.147637 2.204790 14 1 0 0.266025 -1.155651 1.776449 15 6 0 2.337608 0.000704 0.376399 16 6 0 0.554489 0.730424 -0.938338 17 6 0 0.554497 -0.731943 -0.936892 18 1 0 2.197571 0.001601 1.465359 19 1 0 0.410044 1.382151 -1.786919 20 1 0 0.411073 -1.384843 -1.784872 21 1 0 3.379591 0.000689 0.028965 22 8 0 1.677053 1.163687 -0.182558 23 8 0 1.677636 -1.163451 -0.180638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090817 0.000000 3 C 1.437945 2.181090 0.000000 4 H 2.191136 2.501066 1.084866 0.000000 5 C 2.393827 3.373901 1.365694 2.149105 0.000000 6 H 3.399974 4.299089 2.149077 2.520063 1.084887 7 C 2.682038 3.768672 2.393799 3.399950 1.437814 8 H 3.768529 4.851733 3.373857 4.299060 2.181055 9 C 2.533829 3.510494 2.916128 3.990310 2.529407 10 C 1.511596 2.200612 2.529309 3.469284 2.915974 11 H 3.284366 4.170738 3.854476 4.937581 3.419851 12 H 2.157946 2.575817 2.997171 3.782405 3.480269 13 H 3.287209 4.213867 3.481139 4.482150 2.997932 14 H 2.139924 2.482703 3.420026 4.306599 3.854713 15 C 3.650074 4.105007 4.569692 5.452824 4.570134 16 C 2.814074 3.629488 2.975607 3.815699 2.619054 17 C 1.999062 2.465262 2.618220 3.297201 2.975663 18 H 3.767633 4.230728 4.815572 5.774588 4.815959 19 H 3.616246 4.433485 3.395003 4.081068 2.783713 20 H 2.378863 2.496738 2.783605 3.111639 3.395468 21 H 4.624301 4.967534 5.522019 6.337335 5.522470 22 O 3.709707 4.456066 4.192956 5.118717 3.795536 23 O 2.742658 2.927013 3.795100 4.509522 4.193366 6 7 8 9 10 6 H 0.000000 7 C 2.191026 0.000000 8 H 2.501081 1.090760 0.000000 9 C 3.469444 1.511478 2.200627 0.000000 10 C 3.990181 2.533737 3.510445 1.541856 0.000000 11 H 4.306516 2.139795 2.482642 1.110040 2.191340 12 H 4.481243 3.286524 4.213437 2.181648 1.107202 13 H 3.783299 2.157901 2.576023 1.107206 2.181663 14 H 4.937846 3.284831 4.171118 2.191328 1.110016 15 C 5.453484 3.651544 4.106570 3.338145 3.337749 16 C 3.298215 2.000847 2.466770 2.715647 3.102879 17 C 3.815850 2.815115 3.630333 3.103016 2.715200 18 H 5.775189 3.768907 4.232205 3.022764 3.022339 19 H 3.112065 2.379463 2.497141 3.490070 4.055347 20 H 4.081437 3.617452 4.434305 4.055956 3.490474 21 H 6.338022 4.625764 4.969093 4.413973 4.413636 22 O 4.510280 2.744007 2.928530 2.934436 3.492393 23 O 5.119201 3.711167 4.457407 3.493018 2.934424 11 12 13 14 15 11 H 0.000000 12 H 2.904494 0.000000 13 H 1.768692 2.291862 0.000000 14 H 2.315250 1.768694 2.903951 0.000000 15 C 2.754887 4.359138 4.359303 2.754769 0.000000 16 C 2.760960 4.173559 3.751108 3.318216 2.332496 17 C 3.317952 3.750361 4.173789 2.761334 2.332592 18 H 2.273586 3.894078 3.894105 2.273077 1.097927 19 H 3.570498 5.077945 4.409994 4.377073 3.209960 20 H 4.377081 4.410027 5.078779 3.571635 3.209730 21 H 3.753020 5.419633 5.419731 3.753015 1.098381 22 O 2.412393 4.561641 3.934132 3.347841 1.449585 23 O 3.348181 3.934076 4.562098 2.413068 1.449520 16 17 18 19 20 16 C 0.000000 17 C 1.462367 0.000000 18 H 3.001443 3.001431 0.000000 19 H 1.079677 2.283156 3.959606 0.000000 20 H 2.282880 1.079777 3.959520 2.766994 0.000000 21 H 3.073986 3.074213 1.860215 3.744874 3.744570 22 O 1.420940 2.328640 2.082550 2.055970 3.265750 23 O 2.328589 1.421112 2.082542 3.266039 2.055909 21 22 23 21 H 0.000000 22 O 2.072665 0.000000 23 O 2.072633 2.327139 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131884 1.1097529 1.0328790 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9399253652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245816371166E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.39D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 0.047980677 0.010492207 -0.020519051 2 1 -0.000013336 0.000289806 -0.000162545 3 6 -0.005233762 0.009489831 -0.006934232 4 1 -0.002086139 -0.000783817 0.002465314 5 6 -0.005232168 -0.009509686 -0.006914686 6 1 -0.002088598 0.000784996 0.002464321 7 6 0.047976625 -0.010490054 -0.020483258 8 1 -0.000006197 -0.000291002 -0.000165978 9 6 -0.001309349 0.000173144 0.001891942 10 6 -0.001307420 -0.000175934 0.001879230 11 1 -0.000232484 -0.000215089 0.001036182 12 1 -0.000626491 -0.000327990 -0.000766670 13 1 -0.000627859 0.000324984 -0.000765154 14 1 -0.000233084 0.000215826 0.001033357 15 6 -0.003342443 -0.000001432 -0.001933958 16 6 -0.039091870 0.020292634 0.028624931 17 6 -0.039084944 -0.020261681 0.028668916 18 1 -0.000029523 0.000001105 -0.000101036 19 1 0.003258082 -0.002449584 -0.002311915 20 1 0.003248946 0.002447072 -0.002305841 21 1 -0.000287988 -0.000000641 -0.000246270 22 8 -0.000816310 -0.001502271 -0.002230622 23 8 -0.000814366 0.001497578 -0.002222975 ------------------------------------------------------------------- Cartesian Forces: Max 0.047980677 RMS 0.012981186 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 = 0.000015276 at pt 45 Maximum DWI gradient std dev = 0.004538267 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03077 # 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 -1.028328 -1.337166 0.088095 2 1 0 -0.954581 -2.424605 0.026452 3 6 0 -2.053624 -0.681040 -0.695923 4 1 0 -2.679495 -1.265635 -1.361240 5 6 0 -2.054419 0.678587 -0.697003 6 1 0 -2.680913 1.261333 -1.363386 7 6 0 -1.030281 1.337232 0.086163 8 1 0 -0.957148 2.424519 0.022258 9 6 0 -0.725696 0.772303 1.457076 10 6 0 -0.725117 -0.769641 1.458383 11 1 0 0.264352 1.158688 1.778338 12 1 0 -1.452542 -1.145732 2.202474 13 1 0 -1.452785 1.149130 2.201131 14 1 0 0.264941 -1.154737 1.781074 15 6 0 2.336364 0.000703 0.375688 16 6 0 0.540612 0.737315 -0.928055 17 6 0 0.540625 -0.738821 -0.926595 18 1 0 2.197432 0.001605 1.464913 19 1 0 0.422934 1.371920 -1.796220 20 1 0 0.423922 -1.374625 -1.794146 21 1 0 3.378312 0.000686 0.027877 22 8 0 1.676778 1.163279 -0.183158 23 8 0 1.677361 -1.163044 -0.181236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091679 0.000000 3 C 1.447901 2.183974 0.000000 4 H 2.198190 2.498845 1.084487 0.000000 5 C 2.394264 3.370880 1.359628 2.147541 0.000000 6 H 3.404414 4.300932 2.147513 2.526970 1.084507 7 C 2.674400 3.763073 2.394226 3.404380 1.447765 8 H 3.762934 4.849127 3.370837 4.300905 2.183946 9 C 2.532894 3.509885 2.917363 3.989163 2.532655 10 C 1.513840 2.200451 2.532552 3.466392 2.917207 11 H 3.279822 4.170718 3.857406 4.939689 3.425567 12 H 2.164996 2.572655 2.996322 3.770921 3.478126 13 H 3.290403 4.212958 3.479002 4.475085 2.997090 14 H 2.138224 2.485658 3.425733 4.307683 3.857638 15 C 3.632321 4.102975 4.570025 5.457048 4.570467 16 C 2.792419 3.625524 2.965751 3.816877 2.605959 17 C 1.961944 2.446591 2.605126 3.291751 2.965808 18 H 3.754125 4.229757 4.817333 5.777322 4.817719 19 H 3.604990 4.430946 3.399800 4.095238 2.797547 20 H 2.377660 2.513426 2.797390 3.135361 3.400232 21 H 4.605643 4.965481 5.522189 6.342731 5.522641 22 O 3.693698 4.454313 4.192893 5.124902 3.797473 23 O 2.724630 2.926054 3.797036 4.514989 4.193305 6 7 8 9 10 6 H 0.000000 7 C 2.198077 0.000000 8 H 2.498876 1.091616 0.000000 9 C 3.466559 1.513710 2.200474 0.000000 10 C 3.989032 2.532791 3.509837 1.541946 0.000000 11 H 4.307616 2.138085 2.485599 1.110269 2.190862 12 H 4.474172 3.289710 4.212535 2.182380 1.106464 13 H 3.771826 2.164943 2.572889 1.106469 2.182397 14 H 4.939948 3.280280 4.171092 2.190850 1.110245 15 C 5.457714 3.633790 4.104512 3.337811 3.337413 16 C 3.292770 1.963732 2.448068 2.700668 3.093231 17 C 3.817030 2.793461 3.626344 3.093373 2.700218 18 H 5.777927 3.755393 4.231210 3.023031 3.022607 19 H 3.135832 2.378319 2.513853 3.501832 4.061619 20 H 4.095587 3.606167 4.431724 4.062187 3.502177 21 H 6.343426 4.607108 4.967012 4.413716 4.413376 22 O 4.515754 2.725979 2.927540 2.935151 3.492842 23 O 5.125392 3.695160 4.455632 3.493468 2.935135 11 12 13 14 15 11 H 0.000000 12 H 2.904818 0.000000 13 H 1.768446 2.294862 0.000000 14 H 2.313427 1.768448 2.904279 0.000000 15 C 2.757098 4.359733 4.359905 2.756981 0.000000 16 C 2.752896 4.161579 3.732965 3.315906 2.338176 17 C 3.315650 3.732207 4.161816 2.753263 2.338272 18 H 2.274616 3.896497 3.896526 2.274116 1.098049 19 H 3.584422 5.083851 4.421173 4.382464 3.202911 20 H 4.382440 4.421141 5.084644 3.585501 3.202677 21 H 3.755241 5.420360 5.420466 3.755234 1.098466 22 O 2.417113 4.562392 3.934361 3.350327 1.448774 23 O 3.350667 3.934294 4.562853 2.417780 1.448709 16 17 18 19 20 16 C 0.000000 17 C 1.476137 0.000000 18 H 3.002101 3.002090 0.000000 19 H 1.081796 2.285898 3.957473 0.000000 20 H 2.285611 1.081901 3.957374 2.746546 0.000000 21 H 3.083661 3.083886 1.859987 3.733881 3.733586 22 O 1.423794 2.336992 2.082475 2.053686 3.256668 23 O 2.336942 1.423971 2.082471 3.256962 2.053619 21 22 23 21 H 0.000000 22 O 2.071563 0.000000 23 O 2.071529 2.326324 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171025 1.1131108 1.0354060 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1314240836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332500668747E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 0.051994719 0.012073296 -0.023676408 2 1 0.000189702 0.000404204 -0.000258734 3 6 -0.004495204 0.007960824 -0.006697942 4 1 -0.002279066 -0.000895500 0.002839071 5 6 -0.004497747 -0.007980743 -0.006680505 6 1 -0.002282090 0.000896980 0.002838224 7 6 0.052009693 -0.012080164 -0.023647000 8 1 0.000197933 -0.000405551 -0.000262530 9 6 -0.001064508 0.000093814 0.001584410 10 6 -0.001061549 -0.000097822 0.001568585 11 1 -0.000310471 -0.000236901 0.001274449 12 1 -0.000814125 -0.000420708 -0.001072406 13 1 -0.000815752 0.000416774 -0.001070577 14 1 -0.000311254 0.000237866 0.001271319 15 6 -0.004031757 -0.000000904 -0.002273707 16 6 -0.042740000 0.020329527 0.031846919 17 6 -0.042716655 -0.020286998 0.031884351 18 1 -0.000040855 0.000000908 -0.000119969 19 1 0.003113327 -0.002771626 -0.002035175 20 1 0.003102284 0.002768048 -0.002028534 21 1 -0.000345476 -0.000000621 -0.000293768 22 8 -0.001400743 -0.001700317 -0.002498019 23 8 -0.001400406 0.001695613 -0.002492055 ------------------------------------------------------------------- Cartesian Forces: Max 0.052009693 RMS 0.014098078 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 = 0.000010983 at pt 45 Maximum DWI gradient std dev = 0.003256597 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28845 # 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 -1.011384 -1.333127 0.080179 2 1 0 -0.953406 -2.422939 0.025271 3 6 0 -2.054902 -0.678722 -0.697975 4 1 0 -2.688413 -1.269239 -1.349976 5 6 0 -2.055698 0.676263 -0.699049 6 1 0 -2.689844 1.264943 -1.352126 7 6 0 -1.013329 1.333190 0.078255 8 1 0 -0.955941 2.422848 0.021063 9 6 0 -0.725985 0.772319 1.457504 10 6 0 -0.725405 -0.769658 1.458806 11 1 0 0.263030 1.157790 1.783562 12 1 0 -1.455985 -1.147476 2.197844 13 1 0 -1.456235 1.150858 2.196507 14 1 0 0.263616 -1.153835 1.786285 15 6 0 2.334983 0.000703 0.374921 16 6 0 0.526646 0.743659 -0.917525 17 6 0 0.526670 -0.745150 -0.916055 18 1 0 2.197250 0.001608 1.464427 19 1 0 0.434117 1.361251 -1.803587 20 1 0 0.435062 -1.363971 -1.801486 21 1 0 3.376899 0.000684 0.026686 22 8 0 1.676366 1.162856 -0.183776 23 8 0 1.676948 -1.162621 -0.181853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092733 0.000000 3 C 1.456948 2.186017 0.000000 4 H 2.204961 2.496513 1.084044 0.000000 5 C 2.394877 3.368195 1.354986 2.146861 0.000000 6 H 3.408621 4.302664 2.146835 2.534183 1.084064 7 C 2.666319 3.756981 2.394828 3.408576 1.456808 8 H 3.756849 4.845790 3.368155 4.302640 2.185998 9 C 2.532070 3.508944 2.918498 3.987609 2.535366 10 C 1.516540 2.200078 2.535259 3.462982 2.918340 11 H 3.275716 4.170482 3.860520 4.941715 3.430995 12 H 2.171783 2.568942 2.994027 3.757756 3.475294 13 H 3.293466 4.211784 3.476175 4.466842 2.994802 14 H 2.137421 2.488562 3.431152 4.308588 3.860746 15 C 3.614437 4.099976 4.569882 5.461002 4.570326 16 C 2.770197 3.620326 2.955632 3.817772 2.592446 17 C 1.924529 2.427282 2.591618 3.286292 2.955694 18 H 3.740721 4.228029 4.818674 5.779759 4.819061 19 H 3.591340 4.426064 3.402806 4.107973 2.808629 20 H 2.373568 2.527114 2.808420 3.157362 3.403206 21 H 4.586823 4.962409 5.521883 6.347907 5.522337 22 O 3.677445 4.451666 4.192633 5.130926 3.798760 23 O 2.706449 2.924050 3.798321 4.520206 4.193046 6 7 8 9 10 6 H 0.000000 7 C 2.204847 0.000000 8 H 2.496560 1.092665 0.000000 9 C 3.463155 1.516400 2.200111 0.000000 10 C 3.987476 2.531955 3.508896 1.541978 0.000000 11 H 4.308536 2.137271 2.488507 1.110429 2.190326 12 H 4.465922 3.292766 4.211370 2.183258 1.105745 13 H 3.758670 2.171728 2.569204 1.105750 2.183277 14 H 4.941967 3.276164 4.170850 2.190314 1.110404 15 C 5.461674 3.615899 4.101485 3.337200 3.336801 16 C 3.287313 1.926304 2.428721 2.685269 3.082971 17 C 3.817930 2.771235 3.621123 3.083121 2.684820 18 H 5.780369 3.741978 4.229458 3.023135 3.022713 19 H 3.157884 2.374282 2.527567 3.511039 4.065523 20 H 4.108303 3.592484 4.426801 4.066052 3.511324 21 H 6.348610 4.588282 4.963910 4.413198 4.412855 22 O 4.520979 2.707791 2.925504 2.935576 3.493020 23 O 5.131421 3.678902 4.452961 3.493648 2.935555 11 12 13 14 15 11 H 0.000000 12 H 2.905322 0.000000 13 H 1.768175 2.298335 0.000000 14 H 2.311626 1.768177 2.904785 0.000000 15 C 2.759730 4.360368 4.360547 2.759613 0.000000 16 C 2.745336 4.148824 3.714138 3.313647 2.343605 17 C 3.313400 3.713375 4.149072 2.745699 2.343697 18 H 2.275919 3.899285 3.899316 2.275429 1.098178 19 H 3.596986 5.087008 4.429272 4.386560 3.195353 20 H 4.386507 4.429173 5.087761 3.598007 3.195119 21 H 3.757883 5.421160 5.421273 3.757876 1.098570 22 O 2.422388 4.563044 3.934346 3.353216 1.447936 23 O 3.353555 3.934268 4.563510 2.423046 1.447871 16 17 18 19 20 16 C 0.000000 17 C 1.488809 0.000000 18 H 3.002540 3.002529 0.000000 19 H 1.084015 2.287619 3.954387 0.000000 20 H 2.287329 1.084122 3.954276 2.725223 0.000000 21 H 3.093135 3.093354 1.859751 3.723037 3.722754 22 O 1.426873 2.344892 2.082400 2.050933 3.246948 23 O 2.344847 1.427051 2.082398 3.247242 2.050861 21 22 23 21 H 0.000000 22 O 2.070447 0.000000 23 O 2.070411 2.325478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214937 1.1167179 1.0380640 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3544875355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424340809432E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.26D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.54D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 0.053931044 0.013180526 -0.025885664 2 1 0.000429763 0.000511562 -0.000364056 3 6 -0.003448359 0.006312795 -0.006129458 4 1 -0.002363754 -0.000967610 0.003128357 5 6 -0.003454015 -0.006331739 -0.006114251 6 1 -0.002367189 0.000969418 0.003127793 7 6 0.053970511 -0.013198453 -0.025867860 8 1 0.000438729 -0.000513133 -0.000368013 9 6 -0.000725301 0.000009820 0.001073763 10 6 -0.000721851 -0.000015265 0.001055961 11 1 -0.000392786 -0.000235883 0.001477256 12 1 -0.000994269 -0.000495527 -0.001379653 13 1 -0.000996314 0.000490795 -0.001377872 14 1 -0.000393651 0.000236948 0.001473610 15 6 -0.004633920 -0.000000260 -0.002535232 16 6 -0.044590947 0.019402751 0.033856745 17 6 -0.044547954 -0.019348316 0.033882783 18 1 -0.000055710 0.000000744 -0.000135854 19 1 0.002754205 -0.002959302 -0.001623410 20 1 0.002742169 0.002954990 -0.001617107 21 1 -0.000396599 -0.000000566 -0.000332846 22 8 -0.002091478 -0.001832368 -0.002674577 23 8 -0.002092323 0.001828073 -0.002670416 ------------------------------------------------------------------- Cartesian Forces: Max 0.053970511 RMS 0.014669888 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 = 0.000007961 at pt 45 Maximum DWI gradient std dev = 0.002424653 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54613 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994487 -1.328909 0.071898 2 1 0 -0.951351 -2.420938 0.023726 3 6 0 -2.055799 -0.676960 -0.699771 4 1 0 -2.697279 -1.272964 -1.338035 5 6 0 -2.056597 0.674495 -0.700840 6 1 0 -2.698723 1.268675 -1.340186 7 6 0 -0.996415 1.328964 0.069977 8 1 0 -0.953851 2.420839 0.019502 9 6 0 -0.726155 0.772309 1.457742 10 6 0 -0.725574 -0.769650 1.459038 11 1 0 0.261436 1.156954 1.789345 12 1 0 -1.459992 -1.149419 2.192213 13 1 0 -1.460250 1.152782 2.190882 14 1 0 0.262019 -1.152995 1.792053 15 6 0 2.333461 0.000703 0.374102 16 6 0 0.512658 0.749475 -0.906778 17 6 0 0.512698 -0.750947 -0.905302 18 1 0 2.197011 0.001610 1.463900 19 1 0 0.443469 1.350316 -1.809102 20 1 0 0.444369 -1.353052 -1.806979 21 1 0 3.375341 0.000682 0.025392 22 8 0 1.675793 1.162418 -0.184413 23 8 0 1.676375 -1.162185 -0.182489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093942 0.000000 3 C 1.465227 2.187398 0.000000 4 H 2.211456 2.494093 1.083558 0.000000 5 C 2.395585 3.365749 1.351456 2.146878 0.000000 6 H 3.412600 4.304278 2.146853 2.541640 1.083577 7 C 2.657875 3.750458 2.395525 3.412545 1.465085 8 H 3.750335 4.841780 3.365710 4.304257 2.187387 9 C 2.531340 3.507697 2.919451 3.985578 2.537542 10 C 1.519619 2.199510 2.537429 3.458983 2.919290 11 H 3.272076 4.170080 3.863743 4.943581 3.436141 12 H 2.178222 2.564725 2.990280 3.742832 3.471650 13 H 3.296334 4.210346 3.472537 4.457324 2.991061 14 H 2.137449 2.491370 3.436288 4.309209 3.863964 15 C 3.596447 4.095985 4.569248 5.464612 4.569694 16 C 2.747539 3.613956 2.945257 3.818368 2.578586 17 C 1.886947 2.407364 2.577769 3.280810 2.945330 18 H 3.727413 4.225520 4.819576 5.781820 4.819964 19 H 3.575490 4.418952 3.403940 4.119199 2.816968 20 H 2.366657 2.537695 2.816709 3.177464 3.404309 21 H 4.567864 4.958277 5.521082 6.352781 5.521539 22 O 3.660984 4.448106 4.192098 5.136700 3.799408 23 O 2.688125 2.920947 3.798966 4.525087 4.192513 6 7 8 9 10 6 H 0.000000 7 C 2.211345 0.000000 8 H 2.494156 1.093869 0.000000 9 C 3.459162 1.519472 2.199552 0.000000 10 C 3.985441 2.531211 3.507649 1.541960 0.000000 11 H 4.309174 2.137289 2.491319 1.110517 2.189770 12 H 4.456397 3.295630 4.209940 2.184262 1.105052 13 H 3.743753 2.178170 2.565015 1.105057 2.184283 14 H 4.943824 3.272510 4.170440 2.189759 1.110491 15 C 5.465291 3.597894 4.097465 3.336300 3.335899 16 C 3.281826 1.888693 2.408756 2.669482 3.072140 17 C 3.818537 2.748568 3.614728 3.072303 2.669040 18 H 5.782435 3.728653 4.226924 3.023064 3.022643 19 H 3.178037 2.367416 2.538172 3.517724 4.067144 20 H 4.119512 3.576595 4.419650 4.067639 3.517952 21 H 6.353492 4.569308 4.959748 4.412404 4.412059 22 O 4.525869 2.689451 2.922368 2.935679 3.492905 23 O 5.137200 3.662427 4.449377 3.493533 2.935652 11 12 13 14 15 11 H 0.000000 12 H 2.906023 0.000000 13 H 1.767894 2.302201 0.000000 14 H 2.309950 1.767898 2.905491 0.000000 15 C 2.762810 4.361031 4.361217 2.762694 0.000000 16 C 2.738290 4.135323 3.694661 3.311480 2.348751 17 C 3.311245 3.693899 4.135586 2.738651 2.348836 18 H 2.277539 3.902432 3.902468 2.277058 1.098307 19 H 3.608233 5.087471 4.434303 4.389512 3.187460 20 H 4.389435 4.434140 5.088189 3.609197 3.187229 21 H 3.760971 5.422020 5.422142 3.760963 1.098687 22 O 2.428200 4.563561 3.934067 3.356533 1.447082 23 O 3.356872 3.933977 4.564031 2.428849 1.447018 16 17 18 19 20 16 C 0.000000 17 C 1.500423 0.000000 18 H 3.002741 3.002727 0.000000 19 H 1.086272 2.288440 3.950501 0.000000 20 H 2.288153 1.086379 3.950381 2.703369 0.000000 21 H 3.102352 3.102558 1.859508 3.712513 3.712247 22 O 1.430111 2.352326 2.082325 2.047815 3.236776 23 O 2.352291 1.430286 2.082325 3.237065 2.047739 21 22 23 21 H 0.000000 22 O 2.069327 0.000000 23 O 2.069290 2.324604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263667 1.1205768 1.0408579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6096165580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518394572530E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.86D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 0.054338071 0.013825871 -0.027200843 2 1 0.000676879 0.000599522 -0.000468699 3 6 -0.002287042 0.004851560 -0.005402248 4 1 -0.002367614 -0.001007084 0.003349475 5 6 -0.002294162 -0.004869034 -0.005388982 6 1 -0.002371270 0.001009258 0.003349307 7 6 0.054406229 -0.013856276 -0.027198858 8 1 0.000686389 -0.000601452 -0.000472740 9 6 -0.000359118 -0.000066781 0.000438878 10 6 -0.000355770 0.000059719 0.000420435 11 1 -0.000476185 -0.000215052 0.001639170 12 1 -0.001158557 -0.000548236 -0.001670174 13 1 -0.001161141 0.000542879 -0.001668811 14 1 -0.000477026 0.000216119 0.001634866 15 6 -0.005151246 0.000000465 -0.002724343 16 6 -0.045027201 0.017954402 0.034881425 17 6 -0.044962606 -0.017888026 0.034892552 18 1 -0.000073510 0.000000589 -0.000148843 19 1 0.002278528 -0.003032894 -0.001173444 20 1 0.002266478 0.003028299 -0.001168245 21 1 -0.000442106 -0.000000461 -0.000364928 22 8 -0.002843343 -0.001908317 -0.002778635 23 8 -0.002844677 0.001904929 -0.002776315 ------------------------------------------------------------------- Cartesian Forces: Max 0.054406229 RMS 0.014829902 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 = 0.000006225 at pt 45 Maximum DWI gradient std dev = 0.001904694 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80382 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977648 -1.324555 0.063330 2 1 0 -0.948400 -2.418647 0.021804 3 6 0 -2.056328 -0.675619 -0.701327 4 1 0 -2.706048 -1.276788 -1.325375 5 6 0 -2.057129 0.673148 -0.702393 6 1 0 -2.707506 1.272508 -1.327526 7 6 0 -0.979549 1.324599 0.061407 8 1 0 -0.950863 2.418541 0.017565 9 6 0 -0.726213 0.772277 1.457770 10 6 0 -0.725630 -0.769621 1.459061 11 1 0 0.259537 1.156225 1.795658 12 1 0 -1.464577 -1.151517 2.185556 13 1 0 -1.464846 1.154859 2.184229 14 1 0 0.260117 -1.152262 1.798348 15 6 0 2.331788 0.000703 0.373233 16 6 0 0.498711 0.754797 -0.895842 17 6 0 0.498774 -0.756247 -0.894366 18 1 0 2.196701 0.001612 1.463330 19 1 0 0.450962 1.339246 -1.812929 20 1 0 0.451819 -1.341998 -1.810787 21 1 0 3.373624 0.000681 0.023989 22 8 0 1.675041 1.161969 -0.185067 23 8 0 1.675623 -1.161736 -0.183143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095270 0.000000 3 C 1.472879 2.188281 0.000000 4 H 2.217691 2.491599 1.083041 0.000000 5 C 2.396337 3.363471 1.348767 2.147430 0.000000 6 H 3.416377 4.305784 2.147407 2.549298 1.083058 7 C 2.649156 3.743585 2.396265 3.416311 1.472738 8 H 3.743471 4.837190 3.363433 4.305766 2.188277 9 C 2.530689 3.506189 2.920156 3.983003 2.539187 10 C 1.523000 2.198777 2.539069 3.454325 2.919992 11 H 3.268923 4.169578 3.867017 4.945210 3.441012 12 H 2.184236 2.560054 2.985087 3.726068 3.467098 13 H 3.298950 4.208651 3.467987 4.446438 2.985872 14 H 2.138232 2.494063 3.441146 4.309443 3.867229 15 C 3.578368 4.091014 4.568113 5.467820 4.568561 16 C 2.724583 3.606515 2.934646 3.818680 2.564450 17 C 1.849318 2.386892 2.563653 3.275305 2.934734 18 H 3.714190 4.222240 4.820025 5.783436 4.820413 19 H 3.557683 4.409787 3.403210 4.128929 2.822675 20 H 2.357116 2.545227 2.822369 3.195623 3.403553 21 H 4.548776 4.953084 5.519769 6.357290 5.520228 22 O 3.644346 4.443653 4.191226 5.142158 3.799430 23 O 2.669664 2.916732 3.798985 4.529567 4.191641 6 7 8 9 10 6 H 0.000000 7 C 2.217585 0.000000 8 H 2.491677 1.095195 0.000000 9 C 3.454509 1.522849 2.198828 0.000000 10 C 3.982862 2.530547 3.506139 1.541898 0.000000 11 H 4.309425 2.138062 2.494017 1.110535 2.189232 12 H 4.445505 3.298244 4.208253 2.185369 1.104392 13 H 3.726992 2.184193 2.560371 1.104396 2.185390 14 H 4.945442 3.269340 4.169928 2.189222 1.110509 15 C 5.468506 3.579790 4.092461 3.335104 3.334701 16 C 3.276309 1.851014 2.388226 2.653344 3.060789 17 C 3.818862 2.725594 3.607263 3.060968 2.652916 18 H 5.784056 3.715407 4.223617 3.022810 3.022390 19 H 3.196246 2.357904 2.545722 3.522026 4.066645 20 H 4.129227 3.558745 4.410447 4.067110 3.522202 21 H 6.358010 4.550196 4.954521 4.411321 4.410973 22 O 4.530359 2.670964 2.918117 2.935437 3.492480 23 O 5.142663 3.645766 4.444895 3.493110 2.935406 11 12 13 14 15 11 H 0.000000 12 H 2.906934 0.000000 13 H 1.767622 2.306377 0.000000 14 H 2.308489 1.767626 2.906409 0.000000 15 C 2.766360 4.361711 4.361905 2.766244 0.000000 16 C 2.731762 4.121110 3.674567 3.309451 2.353590 17 C 3.309231 3.673814 4.121393 2.732123 2.353661 18 H 2.279512 3.905929 3.905970 2.279040 1.098435 19 H 3.618292 5.085378 4.436393 4.391510 3.179388 20 H 4.391416 4.436171 5.086065 3.619200 3.179163 21 H 3.764523 5.422926 5.423058 3.764513 1.098815 22 O 2.434533 4.563910 3.933510 3.360299 1.446220 23 O 3.360639 3.933408 4.564385 2.435170 1.446158 16 17 18 19 20 16 C 0.000000 17 C 1.511045 0.000000 18 H 3.002691 3.002671 0.000000 19 H 1.088534 2.288478 3.945977 0.000000 20 H 2.288203 1.088640 3.945851 2.681244 0.000000 21 H 3.111255 3.111443 1.859261 3.702428 3.702180 22 O 1.433438 2.359293 2.082250 2.044439 3.226312 23 O 2.359272 1.433608 2.082252 3.226593 2.044362 21 22 23 21 H 0.000000 22 O 2.068207 0.000000 23 O 2.068169 2.323706 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317077 1.1246869 1.0437888 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8965200232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612365670651E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.053502017 0.014016425 -0.027663094 2 1 0.000909631 0.000660382 -0.000565214 3 6 -0.001114918 0.003659518 -0.004605719 4 1 -0.002309432 -0.001019408 0.003511269 5 6 -0.001121591 -0.003675332 -0.004594088 6 1 -0.002313087 0.001021998 0.003511592 7 6 0.053601895 -0.014060286 -0.027680195 8 1 0.000919607 -0.000662828 -0.000569340 9 6 -0.000008861 -0.000130556 -0.000257560 10 6 -0.000006251 0.000121728 -0.000275218 11 1 -0.000557843 -0.000178516 0.001758006 12 1 -0.001301207 -0.000577353 -0.001930949 13 1 -0.001304425 0.000571571 -0.001930379 14 1 -0.000558556 0.000179512 0.001752959 15 6 -0.005585758 0.000001287 -0.002847742 16 6 -0.044266364 0.016219679 0.035034635 17 6 -0.044179154 -0.016141655 0.035028218 18 1 -0.000093605 0.000000436 -0.000159117 19 1 0.001757192 -0.003014185 -0.000744188 20 1 0.001746016 0.003009809 -0.000740665 21 1 -0.000482308 -0.000000303 -0.000390960 22 8 -0.003615989 -0.001933616 -0.002821339 23 8 -0.003617009 0.001931691 -0.002820911 ------------------------------------------------------------------- Cartesian Forces: Max 0.053601895 RMS 0.014643639 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= -0.0010565845 Current lowest Hessian eigenvalue = 0.0006211523 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579142 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06152 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960872 -1.320113 0.054550 2 1 0 -0.944552 -2.416124 0.019498 3 6 0 -2.056501 -0.674590 -0.702659 4 1 0 -2.714702 -1.280705 -1.311926 5 6 0 -2.057303 0.672114 -0.703721 6 1 0 -2.716174 1.276435 -1.314074 7 6 0 -0.962737 1.320141 0.052618 8 1 0 -0.946976 2.416007 0.015243 9 6 0 -0.726166 0.772226 1.457574 10 6 0 -0.725583 -0.769573 1.458859 11 1 0 0.257298 1.155643 1.802484 12 1 0 -1.469765 -1.153730 2.177836 13 1 0 -1.470047 1.157050 2.176509 14 1 0 0.257875 -1.151677 1.805154 15 6 0 2.329953 0.000704 0.372315 16 6 0 0.484863 0.759659 -0.884745 17 6 0 0.484957 -0.761083 -0.883274 18 1 0 2.196304 0.001614 1.462713 19 1 0 0.456643 1.328114 -1.815268 20 1 0 0.457460 -1.330881 -1.813116 21 1 0 3.371727 0.000680 0.022466 22 8 0 1.674089 1.161509 -0.185739 23 8 0 1.674670 -1.161277 -0.183815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096693 0.000000 3 C 1.480023 2.188809 0.000000 4 H 2.223675 2.489036 1.082502 0.000000 5 C 2.397104 3.361321 1.346705 2.148392 0.000000 6 H 3.419982 4.307210 2.148370 2.557141 1.082518 7 C 2.640256 3.736457 2.397022 3.419907 1.479886 8 H 3.736353 4.832134 3.361282 4.307193 2.188812 9 C 2.530108 3.504473 2.920560 3.979815 2.540304 10 C 1.526611 2.197917 2.540182 3.448927 2.920393 11 H 3.266279 4.169053 3.870292 4.946526 3.445612 12 H 2.189749 2.554978 2.978437 3.707348 3.461543 13 H 3.301259 4.206711 3.462433 4.434072 2.979221 14 H 2.139703 2.496642 3.445733 4.309182 3.870494 15 C 3.560205 4.085085 4.566461 5.470578 4.566909 16 C 2.701459 3.598122 2.923825 3.818741 2.550106 17 C 1.811754 2.365937 2.549336 3.269797 2.923932 18 H 3.701033 4.218211 4.820004 5.784544 4.820393 19 H 3.538174 4.398754 3.400678 4.137236 2.825915 20 H 2.345199 2.549875 2.825568 3.211904 3.400997 21 H 4.529563 4.946839 5.517921 6.361381 5.518382 22 O 3.627562 4.438340 4.189960 5.147251 3.798828 23 O 2.651062 2.911409 3.798381 4.533596 4.190376 6 7 8 9 10 6 H 0.000000 7 C 2.223578 0.000000 8 H 2.489130 1.096617 0.000000 9 C 3.449115 1.526459 2.197974 0.000000 10 C 3.979668 2.529953 3.504420 1.541799 0.000000 11 H 4.309183 2.139526 2.496602 1.110483 2.188742 12 H 4.433134 3.300556 4.206321 2.186555 1.103772 13 H 3.708269 2.189720 2.555317 1.103774 2.186578 14 H 4.946744 3.266674 4.169391 2.188733 1.110457 15 C 5.471270 3.561590 4.086497 3.333601 3.333197 16 C 3.270782 1.813376 2.367199 2.636893 3.048969 17 C 3.818941 2.702444 3.598843 3.049168 2.636488 18 H 5.785167 3.702219 4.219559 3.022367 3.021948 19 H 3.212574 2.345997 2.550379 3.524137 4.064217 20 H 4.137523 3.539187 4.399376 4.064657 3.524270 21 H 6.362109 4.530945 4.948238 4.409937 4.409588 22 O 4.534397 2.652325 2.912755 2.934832 3.491734 23 O 5.147760 3.628946 4.439551 3.492364 2.934796 11 12 13 14 15 11 H 0.000000 12 H 2.908065 0.000000 13 H 1.767376 2.310780 0.000000 14 H 2.307322 1.767382 2.907549 0.000000 15 C 2.770409 4.362394 4.362597 2.770291 0.000000 16 C 2.725764 4.106219 3.653884 3.307611 2.358087 17 C 3.307410 3.653151 4.106525 2.726128 2.358142 18 H 2.281880 3.909768 3.909818 2.281415 1.098558 19 H 3.627343 5.080894 4.435728 4.392759 3.171251 20 H 4.392656 4.435457 5.081554 3.628198 3.171034 21 H 3.768564 5.423867 5.424009 3.768551 1.098948 22 O 2.441385 4.564059 3.932662 3.364542 1.445355 23 O 3.364884 3.932548 4.564539 2.442007 1.445294 16 17 18 19 20 16 C 0.000000 17 C 1.520743 0.000000 18 H 3.002370 3.002344 0.000000 19 H 1.090784 2.287829 3.940963 0.000000 20 H 2.287572 1.090886 3.940834 2.658997 0.000000 21 H 3.119787 3.119950 1.859013 3.692840 3.692610 22 O 1.436785 2.365787 2.082177 2.040906 3.215673 23 O 2.365786 1.436946 2.082179 3.215944 2.040830 21 22 23 21 H 0.000000 22 O 2.067087 0.000000 23 O 2.067050 2.322787 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374948 1.1290500 1.0468576 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2146983528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000178 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704246049290E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.051545162 0.013749154 -0.027292874 2 1 0.001112781 0.000689038 -0.000647489 3 6 0.000011979 0.002723054 -0.003782146 4 1 -0.002201701 -0.001008212 0.003616701 5 6 0.000007754 -0.002737189 -0.003771969 6 1 -0.002205095 0.001011281 0.003617590 7 6 0.051678347 -0.013806958 -0.027331234 8 1 0.001123205 -0.000692145 -0.000651743 9 6 0.000296560 -0.000178953 -0.000964669 10 6 0.000297759 0.000168232 -0.000980094 11 1 -0.000635282 -0.000130461 0.001832885 12 1 -0.001417751 -0.000582439 -0.002151822 13 1 -0.001421662 0.000576455 -0.002152426 14 1 -0.000635764 0.000131332 0.001827055 15 6 -0.005936753 0.000002244 -0.002910936 16 6 -0.042413287 0.014311062 0.034351663 17 6 -0.042303589 -0.014222179 0.034325966 18 1 -0.000115391 0.000000278 -0.000166799 19 1 0.001240763 -0.002922365 -0.000370073 20 1 0.001231181 0.002918711 -0.000368601 21 1 -0.000516993 -0.000000086 -0.000411320 22 8 -0.004371161 -0.001910086 -0.002808069 23 8 -0.004371063 0.001910232 -0.002809597 ------------------------------------------------------------------- Cartesian Forces: Max 0.051678347 RMS 0.014136063 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387153 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31922 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944163 -1.315634 0.045628 2 1 0 -0.939801 -2.413434 0.016798 3 6 0 -2.056316 -0.673792 -0.703774 4 1 0 -2.723247 -1.284717 -1.297563 5 6 0 -2.057119 0.671313 -0.704833 6 1 0 -2.724731 1.280461 -1.299707 7 6 0 -0.945978 1.315640 0.043680 8 1 0 -0.942183 2.413303 0.012526 9 6 0 -0.726026 0.772159 1.457136 10 6 0 -0.725443 -0.769510 1.458417 11 1 0 0.254667 1.155244 1.809833 12 1 0 -1.475601 -1.156019 2.168991 13 1 0 -1.475900 1.159315 2.167658 14 1 0 0.255243 -1.151274 1.812479 15 6 0 2.327932 0.000705 0.371344 16 6 0 0.471173 0.764088 -0.873511 17 6 0 0.471308 -0.765480 -0.872052 18 1 0 2.195800 0.001614 1.462044 19 1 0 0.460603 1.316939 -1.816339 20 1 0 0.461387 -1.319718 -1.814183 21 1 0 3.369619 0.000680 0.020805 22 8 0 1.672910 1.161041 -0.186431 23 8 0 1.673492 -1.160808 -0.184508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098187 0.000000 3 C 1.486758 2.189106 0.000000 4 H 2.229407 2.486408 1.081948 0.000000 5 C 2.397878 3.359288 1.345106 2.149676 0.000000 6 H 3.423457 4.308599 2.149656 2.565180 1.081962 7 C 2.631276 3.729176 2.397787 3.423372 1.486629 8 H 3.729084 4.826739 3.359246 4.308582 2.189113 9 C 2.529589 3.502610 2.920614 3.975928 2.540884 10 C 1.530380 2.196975 2.540759 3.442686 2.920443 11 H 3.264177 4.168595 3.873530 4.947453 3.449941 12 H 2.194669 2.549531 2.970278 3.686486 3.454876 13 H 3.303200 4.204538 3.455762 4.420059 2.971055 14 H 2.141810 2.499129 3.450047 4.308314 3.873719 15 C 3.541955 4.078216 4.564258 5.472839 4.564706 16 C 2.678290 3.588892 2.912819 3.818605 2.535611 17 C 1.774363 2.344576 2.534878 3.264330 2.912950 18 H 3.687919 4.213453 4.819485 5.785076 4.819873 19 H 3.517205 4.386024 3.396424 4.144231 2.826872 20 H 2.331198 2.551869 2.826492 3.226456 3.396724 21 H 4.510212 4.939540 5.515496 6.365010 5.515957 22 O 3.610657 4.432204 4.188244 5.151946 3.797590 23 O 2.632309 2.904978 3.797142 4.537131 4.188659 6 7 8 9 10 6 H 0.000000 7 C 2.229325 0.000000 8 H 2.486516 1.098111 0.000000 9 C 3.442873 1.530232 2.197038 0.000000 10 C 3.975775 2.529421 3.502553 1.541670 0.000000 11 H 4.308333 2.141628 2.499095 1.110363 2.188329 12 H 4.419120 3.302506 4.204156 2.187800 1.103196 13 H 3.687394 2.194661 2.549889 1.103197 2.187824 14 H 4.947654 3.264544 4.168917 2.188322 1.110337 15 C 5.473535 3.543290 4.079587 3.331778 3.331374 16 C 3.265285 1.775885 2.345751 2.620166 3.036726 17 C 3.818826 2.679240 3.589582 3.036949 2.619793 18 H 5.785702 3.689064 4.214770 3.021727 3.021309 19 H 3.227165 2.331982 2.552365 3.524275 4.060050 20 H 4.144510 3.518160 4.386607 4.060472 3.524374 21 H 6.365743 4.511542 4.940896 4.408234 4.407885 22 O 4.537939 2.633520 2.906279 2.933843 3.490652 23 O 5.152458 3.611992 4.433379 3.491281 2.933804 11 12 13 14 15 11 H 0.000000 12 H 2.909425 0.000000 13 H 1.767177 2.315334 0.000000 14 H 2.306519 1.767185 2.908923 0.000000 15 C 2.775003 4.363073 4.363285 2.774881 0.000000 16 C 2.720334 4.090667 3.632631 3.306022 2.362196 17 C 3.305846 3.631930 4.091001 2.720703 2.362228 18 H 2.284692 3.913959 3.914019 2.284233 1.098674 19 H 3.635613 5.074176 4.432508 4.393469 3.163123 20 H 4.393366 4.432200 5.074815 3.636420 3.162916 21 H 3.773137 5.424832 5.424985 3.773119 1.099086 22 O 2.448779 4.563979 3.931507 3.369306 1.444489 23 O 3.369653 3.931382 4.564464 2.449383 1.444429 16 17 18 19 20 16 C 0.000000 17 C 1.529569 0.000000 18 H 3.001753 3.001718 0.000000 19 H 1.093015 2.286540 3.935579 0.000000 20 H 2.286309 1.093111 3.935451 2.636659 0.000000 21 H 3.127871 3.128002 1.858768 3.683749 3.683537 22 O 1.440077 2.371794 2.082103 2.037300 3.204923 23 O 2.371818 1.440224 2.082106 3.205184 2.037226 21 22 23 21 H 0.000000 22 O 2.065963 0.000000 23 O 2.065927 2.321850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437055 1.1336737 1.0500678 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5638913831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792101865670E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.048489608 0.013009612 -0.026089990 2 1 0.001274861 0.000681895 -0.000710097 3 6 0.001059527 0.001997096 -0.002948155 4 1 -0.002052479 -0.000975107 0.003663853 5 6 0.001059758 -0.002009629 -0.002939432 6 1 -0.002055307 0.000978725 0.003665352 7 6 0.048655560 -0.013081103 -0.026150288 8 1 0.001285736 -0.000685764 -0.000714535 9 6 0.000534799 -0.000210264 -0.001639370 10 6 0.000533906 0.000197530 -0.001651157 11 1 -0.000706111 -0.000074766 0.001863059 12 1 -0.001504177 -0.000563218 -0.002323019 13 1 -0.001508807 0.000557268 -0.002325175 14 1 -0.000706263 0.000075472 0.001856460 15 6 -0.006198400 0.000003392 -0.002916796 16 6 -0.039497135 0.012272513 0.032813304 17 6 -0.039366807 -0.012174348 0.032767846 18 1 -0.000138361 0.000000115 -0.000171844 19 1 0.000765105 -0.002772159 -0.000070572 20 1 0.000757614 0.002769681 -0.000071316 21 1 -0.000545331 0.000000188 -0.000425744 22 8 -0.005069625 -0.001836311 -0.002739391 23 8 -0.005067670 0.001839183 -0.002742992 ------------------------------------------------------------------- Cartesian Forces: Max 0.048655560 RMS 0.013307776 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307744 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57692 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927522 -1.311178 0.036630 2 1 0 -0.934117 -2.410650 0.013686 3 6 0 -2.055760 -0.673169 -0.704670 4 1 0 -2.731714 -1.288845 -1.282092 5 6 0 -2.056561 0.670685 -0.705726 6 1 0 -2.733208 1.284605 -1.284229 7 6 0 -0.929272 1.311156 0.034657 8 1 0 -0.936452 2.410500 0.009394 9 6 0 -0.725805 0.772080 1.456436 10 6 0 -0.725223 -0.769436 1.457714 11 1 0 0.251567 1.155064 1.817755 12 1 0 -1.482170 -1.158344 2.158904 13 1 0 -1.482491 1.161615 2.157558 14 1 0 0.252144 -1.151092 1.820371 15 6 0 2.325687 0.000706 0.370311 16 6 0 0.457713 0.768093 -0.862166 17 6 0 0.457898 -0.769449 -0.860726 18 1 0 2.195160 0.001615 1.461310 19 1 0 0.462960 1.305678 -1.816362 20 1 0 0.463717 -1.308464 -1.814213 21 1 0 3.367252 0.000682 0.018975 22 8 0 1.671470 1.160566 -0.187148 23 8 0 1.672053 -1.160332 -0.185226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099732 0.000000 3 C 1.493152 2.189283 0.000000 4 H 2.234868 2.483715 1.081382 0.000000 5 C 2.398667 3.357388 1.343854 2.151229 0.000000 6 H 3.426844 4.310014 2.151210 2.573452 1.081395 7 C 2.622335 3.721868 2.398567 3.426752 1.493035 8 H 3.721788 4.821153 3.357343 4.309995 2.189292 9 C 2.529130 3.500670 2.920257 3.971224 2.540893 10 C 1.534238 2.196005 2.540767 3.435452 2.920082 11 H 3.262668 4.168313 3.876702 4.947899 3.453989 12 H 2.198872 2.543736 2.960482 3.663174 3.446937 13 H 3.304698 4.202140 3.447814 4.404147 2.961244 14 H 2.144520 2.501562 3.454078 4.306699 3.876874 15 C 3.523599 4.070398 4.561443 5.474548 4.561888 16 C 2.655198 3.578926 2.901652 3.818347 2.521019 17 C 1.737270 2.322895 2.520337 3.258979 2.901812 18 H 3.674816 4.207970 4.818414 5.784948 4.818800 19 H 3.494990 4.371726 3.390522 4.150052 2.825724 20 H 2.315421 2.551464 2.825323 3.239493 3.390808 21 H 4.490698 4.931158 5.512421 6.368127 5.512880 22 O 3.593654 4.425269 4.186007 5.156214 3.795672 23 O 2.613381 2.897410 3.795225 4.540131 4.186419 6 7 8 9 10 6 H 0.000000 7 C 2.234805 0.000000 8 H 2.483834 1.099658 0.000000 9 C 3.435636 1.534098 2.196071 0.000000 10 C 3.971062 2.528950 3.500606 1.541516 0.000000 11 H 4.306735 2.144337 2.501536 1.110174 2.188024 12 H 4.403210 3.304020 4.201768 2.189083 1.102672 13 H 3.664058 2.198891 2.544108 1.102671 2.189108 14 H 4.948079 3.263002 4.168614 2.188017 1.110147 15 C 5.475246 3.524868 4.071722 3.329608 3.329206 16 C 3.259893 1.738659 2.323966 2.603199 3.024098 17 C 3.818593 2.656100 3.579581 3.024351 2.602871 18 H 5.785573 3.675909 4.209250 3.020873 3.020458 19 H 3.240232 2.316163 2.551935 3.522655 4.054312 20 H 4.150328 3.495876 4.372266 4.054722 3.522731 21 H 6.368863 4.491960 4.932463 4.406185 4.405837 22 O 4.540943 2.614523 2.898659 2.932442 3.489214 23 O 5.156728 3.594926 4.426400 3.489841 2.932402 11 12 13 14 15 11 H 0.000000 12 H 2.911028 0.000000 13 H 1.767050 2.319959 0.000000 14 H 2.306158 1.767060 2.910544 0.000000 15 C 2.780217 4.363741 4.363964 2.780089 0.000000 16 C 2.715551 4.074453 3.610815 3.304774 2.365841 17 C 3.304630 3.610162 4.074820 2.715928 2.365846 18 H 2.288023 3.918532 3.918606 2.287568 1.098780 19 H 3.643375 5.065341 4.426915 4.393858 3.155034 20 H 4.393765 4.426587 5.065963 3.644136 3.154838 21 H 3.778320 5.425821 5.425985 3.778295 1.099225 22 O 2.456785 4.563633 3.930028 3.374668 1.443619 23 O 3.375022 3.929895 4.564124 2.457366 1.443561 16 17 18 19 20 16 C 0.000000 17 C 1.537542 0.000000 18 H 3.000791 3.000745 0.000000 19 H 1.095225 2.284604 3.929915 0.000000 20 H 2.284408 1.095312 3.929790 2.614143 0.000000 21 H 3.135401 3.135493 1.858530 3.675104 3.674909 22 O 1.443222 2.377272 2.082026 2.033690 3.194075 23 O 2.377328 1.443351 2.082029 3.194325 2.033622 21 22 23 21 H 0.000000 22 O 2.064823 0.000000 23 O 2.064788 2.320899 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503217 1.1385770 1.0534286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9444496665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873948480282E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.044297761 0.011774486 -0.024038636 2 1 0.001386202 0.000636109 -0.000747751 3 6 0.002000459 0.001432953 -0.002105959 4 1 -0.001866535 -0.000919315 0.003646032 5 6 0.002007094 -0.001444010 -0.002098892 6 1 -0.001868449 0.000923554 0.003648151 7 6 0.044492705 -0.011858212 -0.024119375 8 1 0.001397508 -0.000640753 -0.000752414 9 6 0.000684665 -0.000222212 -0.002242055 10 6 0.000681025 0.000207346 -0.002248923 11 1 -0.000767812 -0.000015038 0.001846833 12 1 -0.001555920 -0.000518893 -0.002433229 13 1 -0.001561250 0.000513219 -0.002437287 14 1 -0.000767539 0.000015549 0.001839537 15 6 -0.006357002 0.000004803 -0.002864193 16 6 -0.035499087 0.010112943 0.030361609 17 6 -0.035352740 -0.010008329 0.030297850 18 1 -0.000162097 -0.000000050 -0.000173986 19 1 0.000355809 -0.002572888 0.000143769 20 1 0.000350650 0.002571941 0.000140858 21 1 -0.000565698 0.000000515 -0.000433227 22 8 -0.005667077 -0.001707287 -0.002611434 23 8 -0.005662671 0.001713569 -0.002617277 ------------------------------------------------------------------- Cartesian Forces: Max 0.044492705 RMS 0.012145147 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 = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351421 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83462 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910950 -1.306823 0.027628 2 1 0 -0.927424 -2.407863 0.010124 3 6 0 -2.054792 -0.672676 -0.705324 4 1 0 -2.740169 -1.293118 -1.265201 5 6 0 -2.055590 0.670188 -0.706378 6 1 0 -2.741670 1.288900 -1.267327 7 6 0 -0.912618 1.306766 0.025619 8 1 0 -0.929705 2.407690 0.005809 9 6 0 -0.725522 0.771991 1.455439 10 6 0 -0.724942 -0.769353 1.456715 11 1 0 0.247876 1.155154 1.826357 12 1 0 -1.489626 -1.160657 2.147379 13 1 0 -1.489973 1.163903 2.146009 14 1 0 0.248454 -1.151180 1.828937 15 6 0 2.323157 0.000709 0.369197 16 6 0 0.444580 0.771659 -0.850743 17 6 0 0.444824 -0.772973 -0.849332 18 1 0 2.194335 0.001614 1.460495 19 1 0 0.463834 1.294221 -1.815565 20 1 0 0.464572 -1.297007 -1.813433 21 1 0 3.364554 0.000685 0.016929 22 8 0 1.669716 1.160087 -0.187895 23 8 0 1.670300 -1.159850 -0.185976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101303 0.000000 3 C 1.499245 2.189452 0.000000 4 H 2.240008 2.480959 1.080811 0.000000 5 C 2.399487 3.355672 1.342865 2.153022 0.000000 6 H 3.430192 4.311546 2.153004 2.582020 1.080821 7 C 2.613591 3.714692 2.399382 3.430096 1.499145 8 H 3.714625 4.815556 3.355621 4.311523 2.189462 9 C 2.528734 3.498739 2.919404 3.965521 2.540255 10 C 1.538104 2.195072 2.540131 3.426995 2.919225 11 H 3.261845 4.168348 3.879775 4.947745 3.457729 12 H 2.202175 2.537608 2.948805 3.636908 3.437475 13 H 3.305646 4.199522 3.438335 4.385920 2.949540 14 H 2.147826 2.504001 3.457801 4.304149 3.879925 15 C 3.505105 4.061580 4.557904 5.475629 4.558343 16 C 2.632315 3.568312 2.890348 3.818076 2.506389 17 C 1.700641 2.300999 2.505769 3.253871 2.890540 18 H 3.661681 4.201730 4.816692 5.784036 4.817072 19 H 3.471717 4.355934 3.383016 4.154860 2.822624 20 H 2.298187 2.548924 2.822214 3.251298 3.383289 21 H 4.470977 4.921608 5.508573 6.370669 5.509026 22 O 3.576581 4.417535 4.183146 5.160028 3.792984 23 O 2.594240 2.888626 3.792542 4.542546 4.183553 6 7 8 9 10 6 H 0.000000 7 C 2.239968 0.000000 8 H 2.481086 1.101235 0.000000 9 C 3.427171 1.537978 2.195138 0.000000 10 C 3.965350 2.528543 3.498665 1.541344 0.000000 11 H 4.304202 2.147648 2.503984 1.109909 2.187861 12 H 4.384992 3.304993 4.199158 2.190379 1.102214 13 H 3.637751 2.202227 2.537984 1.102211 2.190406 14 H 4.947896 3.262138 4.168622 2.187856 1.109883 15 C 5.476324 3.506291 4.062847 3.327047 3.326650 16 C 3.254730 1.701863 2.301942 2.586042 3.011123 17 C 3.818348 2.633155 3.568923 3.011411 2.585773 18 H 5.784657 3.662711 4.202967 3.019780 3.019368 19 H 3.252053 2.298856 2.549347 3.519483 4.047140 20 H 4.155133 3.472521 4.356424 4.047542 3.519550 21 H 6.371403 4.472150 4.922850 4.403743 4.403399 22 O 4.543356 2.595294 2.889813 2.930586 3.487387 23 O 5.160540 3.577770 4.418614 3.488011 2.930547 11 12 13 14 15 11 H 0.000000 12 H 2.912893 0.000000 13 H 1.767024 2.324560 0.000000 14 H 2.306335 1.767036 2.912434 0.000000 15 C 2.786190 4.364403 4.364636 2.786051 0.000000 16 C 2.711573 4.057552 3.588436 3.304007 2.368897 17 C 3.303903 3.587850 4.057955 2.711960 2.368867 18 H 2.291989 3.923551 3.923643 2.291536 1.098875 19 H 3.650969 5.054439 4.419097 4.394174 3.146974 20 H 4.394101 4.418768 5.055048 3.651689 3.146789 21 H 3.784246 5.426841 5.427016 3.784210 1.099364 22 O 2.465536 4.562981 3.928201 3.380762 1.442740 23 O 3.381127 3.928063 4.563476 2.466089 1.442684 16 17 18 19 20 16 C 0.000000 17 C 1.544633 0.000000 18 H 2.999405 2.999345 0.000000 19 H 1.097416 2.281941 3.924033 0.000000 20 H 2.281787 1.097494 3.923913 2.591229 0.000000 21 H 3.142214 3.142257 1.858305 3.666803 3.666623 22 O 1.446099 2.382137 2.081940 2.030136 3.183089 23 O 2.382233 1.446204 2.081941 3.183329 2.030076 21 22 23 21 H 0.000000 22 O 2.063648 0.000000 23 O 2.063616 2.319938 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573328 1.1437969 1.0569577 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3577203081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947684906984E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.038904300 0.010018514 -0.021118798 2 1 0.001437101 0.000549526 -0.000754758 3 6 0.002804076 0.000987908 -0.001248509 4 1 -0.001645899 -0.000837229 0.003550600 5 6 0.002818881 -0.000997625 -0.001243485 6 1 -0.001646515 0.000842145 0.003553288 7 6 0.039119668 -0.010111143 -0.021215352 8 1 0.001448736 -0.000554832 -0.000759630 9 6 0.000721370 -0.000210919 -0.002731662 10 6 0.000714449 0.000193812 -0.002732565 11 1 -0.000817284 0.000045097 0.001780557 12 1 -0.001566576 -0.000447654 -0.002467340 13 1 -0.001572518 0.000442496 -0.002473572 14 1 -0.000816501 -0.000044802 0.001772717 15 6 -0.006386628 0.000006525 -0.002746243 16 6 -0.030380824 0.007830925 0.026912547 17 6 -0.030227249 -0.007724631 0.026834888 18 1 -0.000186179 -0.000000207 -0.000172582 19 1 0.000031764 -0.002327617 0.000267539 20 1 0.000028887 0.002328414 0.000262765 21 1 -0.000575272 0.000000889 -0.000431689 22 8 -0.006107504 -0.001513289 -0.002415211 23 8 -0.006100287 0.001523696 -0.002423507 ------------------------------------------------------------------- Cartesian Forces: Max 0.039119668 RMS 0.010629112 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 = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001563969 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09231 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894457 -1.302692 0.018706 2 1 0 -0.919556 -2.405204 0.006046 3 6 0 -2.053332 -0.672288 -0.705680 4 1 0 -2.748728 -1.297577 -1.246377 5 6 0 -2.054121 0.669796 -0.706732 6 1 0 -2.750228 1.293388 -1.248488 7 6 0 -0.896023 1.302591 0.016651 8 1 0 -0.921772 2.405000 0.001704 9 6 0 -0.725209 0.771898 1.454087 10 6 0 -0.724633 -0.769269 1.455365 11 1 0 0.243376 1.155588 1.835849 12 1 0 -1.498245 -1.162882 2.134077 13 1 0 -1.498628 1.166103 2.132668 14 1 0 0.243960 -1.151613 1.838385 15 6 0 2.320242 0.000712 0.367976 16 6 0 0.431930 0.774731 -0.839304 17 6 0 0.432245 -0.775996 -0.837931 18 1 0 2.193243 0.001613 1.459567 19 1 0 0.463338 1.282378 -1.814195 20 1 0 0.464066 -1.285155 -1.812092 21 1 0 3.361407 0.000691 0.014591 22 8 0 1.667562 1.159612 -0.188682 23 8 0 1.668149 -1.159371 -0.186766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102871 0.000000 3 C 1.505037 2.189749 0.000000 4 H 2.244723 2.478159 1.080239 0.000000 5 C 2.400373 3.354238 1.342085 2.155053 0.000000 6 H 3.433555 4.313328 2.155038 2.590966 1.080246 7 C 2.605284 3.707885 2.400266 3.433458 1.504959 8 H 3.707832 4.810207 3.354180 4.313300 2.189755 9 C 2.528416 3.496938 2.917907 3.958518 2.538813 10 C 1.541871 2.194266 2.538692 3.416940 2.917723 11 H 3.261873 4.168913 3.882701 4.946800 3.461098 12 H 2.204291 2.531158 2.934795 3.606844 3.426062 13 H 3.305874 4.196675 3.426893 4.364678 2.935487 14 H 2.151754 2.506537 3.461151 4.300377 3.882824 15 C 3.486422 4.051631 4.553440 5.475961 4.553868 16 C 2.609822 3.557122 2.878932 3.817952 2.491794 17 C 1.664744 2.279031 2.491253 3.249225 2.879157 18 H 3.648449 4.194640 4.814129 5.782137 4.814501 19 H 3.447568 4.338656 3.373893 4.158841 2.817682 20 H 2.279849 2.544513 2.817276 3.262243 3.374154 21 H 4.450977 4.910707 5.503734 6.372542 5.504175 22 O 3.559479 4.408969 4.179497 5.163343 3.789355 23 O 2.574822 2.878454 3.788924 4.544302 4.179893 6 7 8 9 10 6 H 0.000000 7 C 2.244713 0.000000 8 H 2.478288 1.102811 0.000000 9 C 3.417099 1.541764 2.194329 0.000000 10 C 3.958334 2.528216 3.496853 1.541168 0.000000 11 H 4.300441 2.151586 2.506530 1.109557 2.187895 12 H 4.363768 3.305258 4.196323 2.191654 1.101843 13 H 3.607619 2.204380 2.531528 1.101837 2.191682 14 H 4.946915 3.262115 4.169152 2.187891 1.109533 15 C 5.476644 3.487503 4.052828 3.324024 3.323634 16 C 3.250011 1.665760 2.279821 2.568778 2.997845 17 C 3.818252 2.610581 3.557680 2.998170 2.568582 18 H 5.782746 3.649400 4.195827 3.018399 3.017992 19 H 3.262998 2.280410 2.544858 3.514955 4.038633 20 H 4.159113 3.448271 4.339084 4.039031 3.515027 21 H 6.373266 4.452040 4.911873 4.400834 4.400498 22 O 4.545102 2.575766 2.879564 2.928201 3.485121 23 O 5.163849 3.560564 4.409984 3.485737 2.928170 11 12 13 14 15 11 H 0.000000 12 H 2.915046 0.000000 13 H 1.767141 2.328986 0.000000 14 H 2.307202 1.767156 2.914622 0.000000 15 C 2.793163 4.365078 4.365322 2.793009 0.000000 16 C 2.708699 4.039915 3.565507 3.303960 2.371150 17 C 3.303905 3.565011 4.040356 2.709096 2.371079 18 H 2.296787 3.929135 3.929251 2.296331 1.098954 19 H 3.658864 5.041425 4.409145 4.394745 3.138890 20 H 4.394702 4.408839 5.042019 3.659544 3.138716 21 H 3.791158 5.427922 5.428109 3.791108 1.099503 22 O 2.475287 4.561965 3.925998 3.387831 1.441842 23 O 3.388212 3.925860 4.562464 2.475805 1.441789 16 17 18 19 20 16 C 0.000000 17 C 1.550728 0.000000 18 H 2.997456 2.997380 0.000000 19 H 1.099594 2.278369 3.917966 0.000000 20 H 2.278262 1.099657 3.917854 2.567534 0.000000 21 H 3.148032 3.148019 1.858108 3.658686 3.658518 22 O 1.448526 2.386234 2.081833 2.026702 3.171868 23 O 2.386376 1.448603 2.081830 3.172103 2.026653 21 22 23 21 H 0.000000 22 O 2.062408 0.000000 23 O 2.062379 2.318983 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647360 1.1494004 1.0606870 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8064906285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101109443771 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.032256580 0.007730587 -0.017330275 2 1 0.001415800 0.000421442 -0.000724253 3 6 0.003425431 0.000627265 -0.000361960 4 1 -0.001389785 -0.000721374 0.003356128 5 6 0.003449740 -0.000635717 -0.000359527 6 1 -0.001388706 0.000726971 0.003359233 7 6 0.032477111 -0.007826034 -0.017433722 8 1 0.001427501 -0.000427097 -0.000729213 9 6 0.000611299 -0.000169961 -0.003058534 10 6 0.000600861 0.000150554 -0.003052881 11 1 -0.000850078 0.000101267 0.001657099 12 1 -0.001525805 -0.000346400 -0.002403217 13 1 -0.001532157 0.000341966 -0.002411713 14 1 -0.000848719 -0.000101208 0.001648995 15 6 -0.006241035 0.000008571 -0.002547078 16 6 -0.024128908 0.005442854 0.022373196 17 6 -0.023982655 -0.005342403 0.022290185 18 1 -0.000209959 -0.000000333 -0.000166333 19 1 -0.000191798 -0.002031915 0.000298787 20 1 -0.000192784 0.002034434 0.000292785 21 1 -0.000569221 0.000001287 -0.000417253 22 8 -0.006311350 -0.001237949 -0.002134740 23 8 -0.006301364 0.001253191 -0.002145711 ------------------------------------------------------------------- Cartesian Forces: Max 0.032477111 RMS 0.008747929 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 = 0.000006467 at pt 19 Maximum DWI gradient std dev = 0.002059121 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.34997 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878072 -1.299003 0.009996 2 1 0 -0.910190 -2.402889 0.001327 3 6 0 -2.051216 -0.671992 -0.705591 4 1 0 -2.757592 -1.302254 -1.224740 5 6 0 -2.051988 0.669496 -0.706642 6 1 0 -2.759079 1.298105 -1.226830 7 6 0 -0.879514 1.298849 0.007881 8 1 0 -0.912327 2.402647 -0.003048 9 6 0 -0.724937 0.771816 1.452272 10 6 0 -0.724368 -0.769198 1.453555 11 1 0 0.237662 1.156499 1.846622 12 1 0 -1.508545 -1.164866 2.118420 13 1 0 -1.508972 1.168060 2.116946 14 1 0 0.238256 -1.152524 1.849102 15 6 0 2.316760 0.000718 0.366600 16 6 0 0.420061 0.777179 -0.827990 17 6 0 0.420454 -0.778391 -0.826664 18 1 0 2.191721 0.001610 1.458478 19 1 0 0.461574 1.269854 -1.812579 20 1 0 0.462300 -1.272609 -1.810516 21 1 0 3.357602 0.000701 0.011840 22 8 0 1.664861 1.159162 -0.189517 23 8 0 1.665453 -1.158913 -0.187606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104387 0.000000 3 C 1.510455 2.190361 0.000000 4 H 2.248817 2.475386 1.079682 0.000000 5 C 2.401382 3.353278 1.341488 2.157336 0.000000 6 H 3.436989 4.315567 2.157323 2.600360 1.079687 7 C 2.597853 3.701871 2.401279 3.436898 1.510405 8 H 3.701831 4.805539 3.353213 4.315533 2.190362 9 C 2.528221 3.495470 2.915471 3.949664 2.536227 10 C 1.545374 2.193727 2.536116 3.404616 2.915281 11 H 3.263059 4.170363 3.885375 4.944723 3.463933 12 H 2.204754 2.524443 2.917611 3.571514 3.411918 13 H 3.305098 4.193574 3.412702 4.339167 2.918233 14 H 2.156376 2.509305 3.463965 4.294884 3.885460 15 C 3.467476 4.040291 4.547675 5.475321 4.548084 16 C 2.588031 3.545444 2.867454 3.818237 2.477367 17 C 1.630094 2.257250 2.476920 3.245439 2.867708 18 H 3.635014 4.186497 4.810349 5.778877 4.810705 19 H 3.422785 4.319842 3.363080 4.162250 2.810964 20 H 2.260876 2.538511 2.810581 3.272875 3.363324 21 H 4.430595 4.898102 5.497503 6.373572 5.497924 22 O 3.542441 4.399491 4.174768 5.166076 3.784462 23 O 2.555033 2.866550 3.784050 4.545274 4.175146 6 7 8 9 10 6 H 0.000000 7 C 2.248839 0.000000 8 H 2.475510 1.104340 0.000000 9 C 3.404747 1.545291 2.193783 0.000000 10 C 3.949463 2.528015 3.495372 1.541015 0.000000 11 H 4.294953 2.156227 2.509311 1.109095 2.188222 12 H 4.338289 3.304533 4.193238 2.192836 1.101604 13 H 3.572187 2.204876 2.524791 1.101595 2.192866 14 H 4.944791 3.263239 4.170556 2.188218 1.109072 15 C 5.475981 3.468427 4.041399 3.320421 3.320045 16 C 3.246131 1.630864 2.257860 2.551597 2.984368 17 C 3.818560 2.588688 3.545934 2.984730 2.551490 18 H 5.779464 3.635869 4.187619 3.016645 3.016247 19 H 3.273607 2.261290 2.538745 3.509288 4.028874 20 H 4.162516 3.423365 4.320190 4.029267 3.509382 21 H 6.374272 4.431518 4.899169 4.397339 4.397018 22 O 4.546050 2.555841 2.867564 2.925174 3.482337 23 O 5.166566 3.543398 4.400423 3.482941 2.925155 11 12 13 14 15 11 H 0.000000 12 H 2.917507 0.000000 13 H 1.767468 2.332926 0.000000 14 H 2.309024 1.767483 2.917131 0.000000 15 C 2.801596 4.365823 4.366077 2.801420 0.000000 16 C 2.707528 4.021491 3.542119 3.305092 2.372215 17 C 3.305098 3.541739 4.021964 2.707932 2.372101 18 H 2.302775 3.935499 3.935647 2.302311 1.099015 19 H 3.667798 5.026130 4.397111 4.396100 3.130694 20 H 4.396100 4.396860 5.026703 3.668436 3.130530 21 H 3.799515 5.429144 5.429341 3.799445 1.099640 22 O 2.486517 4.560502 3.923400 3.396331 1.440914 23 O 3.396735 3.923271 4.561002 2.486989 1.440864 16 17 18 19 20 16 C 0.000000 17 C 1.555571 0.000000 18 H 2.994700 2.994606 0.000000 19 H 1.101756 2.273550 3.911735 0.000000 20 H 2.273494 1.101802 3.911631 2.542464 0.000000 21 H 3.152361 3.152287 1.857967 3.650511 3.650353 22 O 1.450202 2.389271 2.081681 2.023483 3.160269 23 O 2.389466 1.450246 2.081674 3.160502 2.023448 21 22 23 21 H 0.000000 22 O 2.061055 0.000000 23 O 2.061032 2.318076 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725226 1.1555068 1.0646690 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2952837612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106195855623 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.024396124 0.004954765 -0.012749665 2 1 0.001305845 0.000255296 -0.000647140 3 6 0.003786634 0.000324104 0.000571166 4 1 -0.001093524 -0.000558623 0.003026619 5 6 0.003820802 -0.000331138 0.000570344 6 1 -0.001090421 0.000564770 0.003029812 7 6 0.024598320 -0.005043333 -0.012845903 8 1 0.001317057 -0.000260722 -0.000651877 9 6 0.000305664 -0.000090006 -0.003151554 10 6 0.000292168 0.000068420 -0.003139622 11 1 -0.000858786 0.000146631 0.001463115 12 1 -0.001415243 -0.000211309 -0.002206726 13 1 -0.001421586 0.000207709 -0.002217179 14 1 -0.000856820 -0.000146838 0.001455229 15 6 -0.005837479 0.000010814 -0.002235492 16 6 -0.016851532 0.003033277 0.016682630 17 6 -0.016733761 -0.002949618 0.016607961 18 1 -0.000231836 -0.000000380 -0.000152738 19 1 -0.000300653 -0.001671476 0.000240010 20 1 -0.000300549 0.001675291 0.000233849 21 1 -0.000538941 0.000001656 -0.000382572 22 8 -0.006151756 -0.000856085 -0.001743228 23 8 -0.006139726 0.000876794 -0.001757039 ------------------------------------------------------------------- Cartesian Forces: Max 0.024598320 RMS 0.006524990 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003136071 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60753 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861906 -1.296225 0.001748 2 1 0 -0.898694 -2.401361 -0.004242 3 6 0 -2.048105 -0.671796 -0.704671 4 1 0 -2.767106 -1.307080 -1.198719 5 6 0 -2.048845 0.669295 -0.705724 6 1 0 -2.768556 1.302989 -1.200782 7 6 0 -0.863201 1.296006 -0.000436 8 1 0 -0.900730 2.401070 -0.008660 9 6 0 -0.724912 0.771780 1.449785 10 6 0 -0.724354 -0.769181 1.451079 11 1 0 0.229886 1.158147 1.859423 12 1 0 -1.521551 -1.166215 2.099415 13 1 0 -1.522040 1.169380 2.097840 14 1 0 0.230497 -1.154173 1.861831 15 6 0 2.312375 0.000727 0.364997 16 6 0 0.409622 0.778742 -0.817234 17 6 0 0.410091 -0.779897 -0.815959 18 1 0 2.189405 0.001607 1.457143 19 1 0 0.458692 1.256259 -1.811282 20 1 0 0.459420 -1.258976 -1.809272 21 1 0 3.352760 0.000718 0.008486 22 8 0 1.661349 1.158810 -0.190399 23 8 0 1.661949 -1.158546 -0.188498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105764 0.000000 3 C 1.515259 2.191607 0.000000 4 H 2.251894 2.472890 1.079181 0.000000 5 C 2.402626 3.353185 1.341091 2.159861 0.000000 6 H 3.440539 4.318600 2.159850 2.610070 1.079183 7 C 2.592233 3.697540 2.402538 3.440464 1.515240 8 H 3.697514 4.802434 3.353119 4.318562 2.191601 9 C 2.528284 3.494741 2.911431 3.937865 2.531703 10 C 1.548307 2.193711 2.531612 3.388746 2.911235 11 H 3.266023 4.173373 3.887481 4.940803 3.465772 12 H 2.202780 2.517719 2.895619 3.528305 3.393515 13 H 3.302816 4.190168 3.394222 4.307011 2.896133 14 H 2.161812 2.512525 3.465782 4.286720 3.887515 15 C 3.448201 4.027075 4.539853 5.473271 4.540228 16 C 2.567685 3.533512 2.856073 3.819396 2.463427 17 C 1.597879 2.236280 2.463087 3.243302 2.856340 18 H 3.621193 4.176872 4.804518 5.773496 4.804848 19 H 3.397975 4.299544 3.350525 4.165539 2.802593 20 H 2.242116 2.531334 2.802250 3.284137 3.350737 21 H 4.409707 4.883135 5.489099 6.373416 5.489483 22 O 3.525753 4.388997 4.168410 5.168030 3.777662 23 O 2.534757 2.852268 3.777282 4.545232 4.168755 6 7 8 9 10 6 H 0.000000 7 C 2.251945 0.000000 8 H 2.472996 1.105732 0.000000 9 C 3.388830 1.548250 2.193755 0.000000 10 C 3.937641 2.528076 3.494630 1.540961 0.000000 11 H 4.286781 2.161694 2.512546 1.108477 2.189043 12 H 4.306193 3.302322 4.189860 2.193736 1.101589 13 H 3.528819 2.202922 2.518021 1.101579 2.193769 14 H 4.940806 3.266128 4.173508 2.189037 1.108457 15 C 5.473884 3.448996 4.028066 3.316082 3.315729 16 C 3.243880 1.598373 2.236686 2.535071 2.971062 17 C 3.819726 2.568215 3.533913 2.971452 2.535063 18 H 5.774040 3.621934 4.177911 3.014375 3.013991 19 H 3.284817 2.242352 2.531416 3.502883 4.018084 20 H 4.165783 3.398403 4.299785 4.018464 3.503014 21 H 6.374068 4.410462 4.884072 4.393095 4.392798 22 O 4.545956 2.535402 2.853155 2.921342 3.478962 23 O 5.168486 3.526553 4.389822 3.479545 2.921346 11 12 13 14 15 11 H 0.000000 12 H 2.920237 0.000000 13 H 1.768110 2.335596 0.000000 14 H 2.312321 1.768124 2.919930 0.000000 15 C 2.812418 4.366801 4.367063 2.812210 0.000000 16 C 2.709381 4.002390 3.518746 3.308419 2.371381 17 C 3.308498 3.518507 4.002880 2.709778 2.371227 18 H 2.310656 3.943033 3.943223 2.310177 1.099047 19 H 3.679138 5.008322 4.383159 4.399320 3.122289 20 H 4.399374 4.382999 5.008854 3.679726 3.122137 21 H 3.810243 5.430711 5.430916 3.810143 1.099773 22 O 2.500172 4.558491 3.920475 3.407180 1.439950 23 O 3.407617 3.920367 4.558988 2.500584 1.439905 16 17 18 19 20 16 C 0.000000 17 C 1.558641 0.000000 18 H 2.990712 2.990602 0.000000 19 H 1.103884 2.266928 3.905396 0.000000 20 H 2.266917 1.103911 3.905302 2.515236 0.000000 21 H 3.154235 3.154104 1.857957 3.641918 3.641770 22 O 1.450584 2.390723 2.081431 2.020678 3.148185 23 O 2.390967 1.450597 2.081417 3.148419 2.020661 21 22 23 21 H 0.000000 22 O 2.059515 0.000000 23 O 2.059500 2.317357 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805953 1.1623188 1.0689755 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8283914766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109844393936 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.98D-06 Max=5.59D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.015678505 0.001910268 -0.007684913 2 1 0.001083265 0.000067343 -0.000511403 3 6 0.003734160 0.000062299 0.001553247 4 1 -0.000746494 -0.000329316 0.002502089 5 6 0.003776211 -0.000067144 0.001548526 6 1 -0.000741325 0.000335559 0.002504717 7 6 0.015832124 -0.001978789 -0.007755864 8 1 0.001092973 -0.000071680 -0.000515310 9 6 -0.000259490 0.000037405 -0.002892889 10 6 -0.000274112 -0.000060520 -0.002876715 11 1 -0.000829247 0.000167128 0.001174363 12 1 -0.001200200 -0.000043176 -0.001826422 13 1 -0.001205696 0.000040288 -0.001837673 14 1 -0.000826709 -0.000167674 0.001167528 15 6 -0.005025097 0.000012756 -0.001753277 16 6 -0.009038006 0.000870080 0.009951192 17 6 -0.008973202 -0.000816774 0.009902670 18 1 -0.000246902 -0.000000265 -0.000126847 19 1 -0.000280481 -0.001219053 0.000105068 20 1 -0.000280545 0.001222987 0.000100356 21 1 -0.000468318 0.000001872 -0.000312938 22 8 -0.005406801 -0.000338866 -0.001199505 23 8 -0.005394613 0.000365272 -0.001216000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015832124 RMS 0.004096141 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 = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005678407 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86474 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846423 -1.295504 -0.005434 2 1 0 -0.884033 -2.401653 -0.010875 3 6 0 -2.043332 -0.671753 -0.701724 4 1 0 -2.777694 -1.311371 -1.165930 5 6 0 -2.044013 0.669248 -0.702787 6 1 0 -2.779054 1.307373 -1.167971 7 6 0 -0.847554 1.295212 -0.007691 8 1 0 -0.885935 2.401305 -0.015343 9 6 0 -0.725867 0.771901 1.446260 10 6 0 -0.725327 -0.769335 1.447577 11 1 0 0.218176 1.160992 1.875507 12 1 0 -1.539250 -1.165835 2.075818 13 1 0 -1.539826 1.168963 2.074085 14 1 0 0.218820 -1.157027 1.877818 15 6 0 2.306504 0.000745 0.363129 16 6 0 0.402240 0.778999 -0.808651 17 6 0 0.402757 -0.780107 -0.807418 18 1 0 2.185379 0.001606 1.455474 19 1 0 0.455322 1.241685 -1.811633 20 1 0 0.456037 -1.244356 -1.809675 21 1 0 3.346268 0.000748 0.004453 22 8 0 1.656645 1.158820 -0.191231 23 8 0 1.657256 -1.158526 -0.189347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106802 0.000000 3 C 1.518709 2.194038 0.000000 4 H 2.253178 2.471603 1.078836 0.000000 5 C 2.404324 3.354807 1.341001 2.162323 0.000000 6 H 3.444057 4.322829 2.162316 2.618746 1.078835 7 C 2.590717 3.697047 2.404271 3.444014 1.518718 8 H 3.697034 4.802961 3.354754 4.322797 2.194025 9 C 2.529054 3.495670 2.904081 3.920913 2.523182 10 C 1.550083 2.194706 2.523124 3.366962 2.903880 11 H 3.271954 4.179204 3.887865 4.933372 3.465099 12 H 2.197369 2.512139 2.865826 3.473306 3.367931 13 H 3.298303 4.186457 3.368512 4.264045 2.866172 14 H 2.168076 2.516454 3.465092 4.274029 3.887829 15 C 3.428856 4.011350 4.528492 5.468889 4.528805 16 C 2.551055 3.522427 2.845511 3.822208 2.451001 17 C 1.571389 2.218044 2.450768 3.244386 2.845744 18 H 3.606740 4.164988 4.794676 5.764353 4.794955 19 H 3.375534 4.279079 3.337126 4.169823 2.793546 20 H 2.225827 2.524046 2.793255 3.297865 3.337263 21 H 4.388511 4.864896 5.477110 6.371371 5.477427 22 O 3.510495 4.377733 4.159499 5.168680 3.767790 23 O 2.514159 2.834672 3.767470 4.543772 4.159780 6 7 8 9 10 6 H 0.000000 7 C 2.253240 0.000000 8 H 2.471667 1.106786 0.000000 9 C 3.366973 1.550044 2.194735 0.000000 10 C 3.920663 2.528853 3.495553 1.541237 0.000000 11 H 4.274058 2.168001 2.516495 1.107638 2.190773 12 H 4.263336 3.297910 4.186199 2.193800 1.101985 13 H 3.473582 2.197493 2.512360 1.101977 2.193837 14 H 4.933289 3.271968 4.179266 2.190762 1.107622 15 C 5.469410 3.429465 4.012181 3.311061 3.310748 16 C 3.244830 1.571622 2.218245 2.521368 2.959613 17 C 3.822498 2.551428 3.522711 2.959997 2.521446 18 H 5.764815 3.607347 4.165913 3.011444 3.011084 19 H 3.298455 2.225883 2.523955 3.497108 4.007566 20 H 4.170002 3.375781 4.279177 4.007904 3.497278 21 H 6.371924 4.389069 4.865656 4.388139 4.387883 22 O 4.544394 2.514617 2.835387 2.916752 3.475236 23 O 5.169063 3.511111 4.378413 3.475778 2.916795 11 12 13 14 15 11 H 0.000000 12 H 2.922806 0.000000 13 H 1.769200 2.334799 0.000000 14 H 2.318020 1.769207 2.922599 0.000000 15 C 2.827467 4.368528 4.368794 2.827214 0.000000 16 C 2.717444 3.983959 3.497694 3.316467 2.367482 17 C 3.316628 3.497603 3.984415 2.717791 2.367312 18 H 2.321743 3.952292 3.952538 2.321240 1.099040 19 H 3.695639 4.988662 4.368605 4.407017 3.113904 20 H 4.407135 4.368568 4.989105 3.696146 3.113773 21 H 3.825175 5.433209 5.433417 3.825031 1.099890 22 O 2.518055 4.556016 3.917804 3.422199 1.439017 23 O 3.422680 3.917739 4.556497 2.518386 1.438980 16 17 18 19 20 16 C 0.000000 17 C 1.559106 0.000000 18 H 2.984994 2.984878 0.000000 19 H 1.105834 2.258064 3.899344 0.000000 20 H 2.258076 1.105841 3.899262 2.486041 0.000000 21 H 3.151843 3.151686 1.858258 3.632584 3.632462 22 O 1.448794 2.389845 2.080947 2.018848 3.136251 23 O 2.390106 1.448786 2.080927 3.136474 2.018850 21 22 23 21 H 0.000000 22 O 2.057729 0.000000 23 O 2.057726 2.317347 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882890 1.1700360 1.0735721 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3883149759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000777 0.000001 0.000347 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112023669858 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.007438040 -0.000631528 -0.003113335 2 1 0.000727660 -0.000085141 -0.000311455 3 6 0.002959712 -0.000140172 0.002444103 4 1 -0.000342659 -0.000031416 0.001710582 5 6 0.003002049 0.000139591 0.002435143 6 1 -0.000336378 0.000036746 0.001711450 7 6 0.007520478 0.000594397 -0.003146710 8 1 0.000734382 0.000082717 -0.000313622 9 6 -0.001073139 0.000188674 -0.002101629 10 6 -0.001084354 -0.000211310 -0.002086703 11 1 -0.000731585 0.000130167 0.000759665 12 1 -0.000824835 0.000120601 -0.001218374 13 1 -0.000827946 -0.000123333 -0.001227729 14 1 -0.000728662 -0.000131227 0.000755214 15 6 -0.003573294 0.000012962 -0.001016001 16 6 -0.002288083 -0.000373976 0.003046893 17 6 -0.002285265 0.000388344 0.003036834 18 1 -0.000239261 0.000000090 -0.000079879 19 1 -0.000131363 -0.000651885 -0.000054860 20 1 -0.000132921 0.000653659 -0.000056375 21 1 -0.000330344 0.000001650 -0.000181511 22 8 -0.003730550 0.000268112 -0.000486967 23 8 -0.003721680 -0.000237723 -0.000504736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007520478 RMS 0.001939918 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 = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012355968 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12022 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833221 -1.298440 -0.010527 2 1 0 -0.866748 -2.405089 -0.017709 3 6 0 -2.036906 -0.671932 -0.693918 4 1 0 -2.788230 -1.312493 -1.128350 5 6 0 -2.037483 0.669437 -0.695012 6 1 0 -2.789405 1.308629 -1.130422 7 6 0 -0.834196 1.298080 -0.012846 8 1 0 -0.868486 2.404684 -0.022213 9 6 0 -0.729940 0.772371 1.441818 10 6 0 -0.729422 -0.769869 1.443169 11 1 0 0.200619 1.164674 1.894302 12 1 0 -1.562414 -1.162321 2.050021 13 1 0 -1.563087 1.165375 2.048096 14 1 0 0.201313 -1.160738 1.896505 15 6 0 2.299246 0.000778 0.361670 16 6 0 0.400754 0.778252 -0.807161 17 6 0 0.401242 -0.779357 -0.805920 18 1 0 2.178053 0.001616 1.453975 19 1 0 0.454356 1.230477 -1.816113 20 1 0 0.454997 -1.233159 -1.814154 21 1 0 3.338649 0.000790 0.001770 22 8 0 1.651392 1.159818 -0.191538 23 8 0 1.652017 -1.159462 -0.189690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107180 0.000000 3 C 1.519339 2.197808 0.000000 4 H 2.252062 2.473739 1.078674 0.000000 5 C 2.406513 3.358879 1.341369 2.163203 0.000000 6 H 3.446393 4.327405 2.163195 2.621123 1.078673 7 C 2.596522 3.703315 2.406516 3.446403 1.519356 8 H 3.703311 4.809775 3.358863 4.327397 2.197794 9 C 2.531448 3.499312 2.890595 3.897304 2.507250 10 C 1.550288 2.197036 2.507239 3.338539 2.890405 11 H 3.280873 4.187870 3.883107 4.919959 3.458165 12 H 2.190002 2.510763 2.827512 3.409871 3.334101 13 H 3.292570 4.183378 3.334493 4.210773 2.827658 14 H 2.173935 2.520590 3.458156 4.255601 3.883002 15 C 3.411576 3.994451 4.513205 5.461434 4.513414 16 C 2.543614 3.516171 2.838669 3.826748 2.443239 17 C 1.557561 2.207278 2.443081 3.249758 2.838782 18 H 3.592031 4.150770 4.778388 5.749718 4.778585 19 H 3.363542 4.265784 3.329394 4.177808 2.789426 20 H 2.217394 2.519453 2.789172 3.315893 3.329385 21 H 4.369514 4.844997 5.461971 6.367145 5.462178 22 O 3.499872 4.368043 4.148642 5.167222 3.755231 23 O 2.495560 2.815197 3.755007 4.540957 4.148810 6 7 8 9 10 6 H 0.000000 7 C 2.252094 0.000000 8 H 2.473741 1.107175 0.000000 9 C 3.338470 1.550253 2.197050 0.000000 10 C 3.897056 2.531278 3.499209 1.542240 0.000000 11 H 4.255575 2.173902 2.520643 1.106609 2.193388 12 H 4.210263 3.292308 4.183206 2.192249 1.102798 13 H 3.409891 2.190063 2.510884 1.102797 2.192283 14 H 4.919802 3.280806 4.187861 2.193372 1.106598 15 C 5.461793 3.411996 3.995079 3.307271 3.307017 16 C 3.250063 1.557645 2.207350 2.517222 2.956004 17 C 3.826906 2.543820 3.516322 2.956308 2.517318 18 H 5.750046 3.592496 4.151538 3.008427 3.008108 19 H 3.316362 2.217365 2.519275 3.496645 4.003202 20 H 4.177836 3.363614 4.265742 4.003445 3.496803 21 H 6.367522 4.369875 4.845541 4.384346 4.384147 22 O 4.541401 2.495836 2.815697 2.913539 3.473360 23 O 5.167463 3.500291 4.368537 3.473832 2.913633 11 12 13 14 15 11 H 0.000000 12 H 2.923600 0.000000 13 H 1.770399 2.327696 0.000000 14 H 2.325412 1.770397 2.923506 0.000000 15 C 2.847429 4.372156 4.372407 2.847131 0.000000 16 C 2.736289 3.972825 3.486980 3.333057 2.361124 17 C 3.333272 3.486976 3.973157 2.736516 2.360995 18 H 2.335987 3.962463 3.962757 2.335465 1.099008 19 H 3.719662 4.973915 4.359636 4.423287 3.107816 20 H 4.423454 4.359680 4.974194 3.720025 3.107742 21 H 3.844936 5.437700 5.437898 3.844742 1.099948 22 O 2.540767 4.554719 3.917764 3.442039 1.438446 23 O 3.442554 3.917764 4.555156 2.541013 1.438423 16 17 18 19 20 16 C 0.000000 17 C 1.557610 0.000000 18 H 2.979042 2.978944 0.000000 19 H 1.106962 2.250054 3.895473 0.000000 20 H 2.250056 1.106960 3.895415 2.463637 0.000000 21 H 3.144844 3.144735 1.859001 3.624359 3.624314 22 O 1.445226 2.387622 2.080028 2.019191 3.128990 23 O 2.387816 1.445219 2.080012 3.129130 2.019200 21 22 23 21 H 0.000000 22 O 2.056100 0.000000 23 O 2.056106 2.319280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929348 1.1775667 1.0774725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8288811649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113075122952 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.002607923 -0.001053357 -0.000897812 2 1 0.000337872 -0.000082658 -0.000119545 3 6 0.001338754 -0.000171710 0.002466799 4 1 -0.000024545 0.000150481 0.000818992 5 6 0.001366917 0.000176949 0.002454701 6 1 -0.000020274 -0.000146743 0.000817132 7 6 0.002639570 0.001040333 -0.000908549 8 1 0.000341229 0.000081731 -0.000119838 9 6 -0.001475266 0.000212416 -0.000926540 10 6 -0.001479499 -0.000230694 -0.000919083 11 1 -0.000519448 0.000020161 0.000306568 12 1 -0.000349227 0.000132742 -0.000568430 13 1 -0.000349230 -0.000135497 -0.000573203 14 1 -0.000516852 -0.000021777 0.000305221 15 6 -0.001690279 0.000009539 -0.000132851 16 6 0.000421874 -0.000183303 -0.000915544 17 6 0.000405014 0.000175999 -0.000905406 18 1 -0.000183496 0.000000376 -0.000015101 19 1 0.000032778 -0.000139830 -0.000114967 20 1 0.000030550 0.000138491 -0.000114116 21 1 -0.000138567 0.000000885 0.000000238 22 8 -0.001390037 0.000472302 0.000037582 23 8 -0.001385763 -0.000446835 0.000023752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639570 RMS 0.000870121 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 = 0.000000694 at pt 31 Maximum DWI gradient std dev = 0.025718321 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37159 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822940 -1.301992 -0.014626 2 1 0 -0.851049 -2.408748 -0.023599 3 6 0 -2.032770 -0.672144 -0.681307 4 1 0 -2.797300 -1.310683 -1.094661 5 6 0 -2.033228 0.669698 -0.682477 6 1 0 -2.798228 1.306976 -1.096903 7 6 0 -0.823784 1.301581 -0.016996 8 1 0 -0.852614 2.408298 -0.028098 9 6 0 -0.737507 0.772917 1.437866 10 6 0 -0.737004 -0.770518 1.439253 11 1 0 0.181333 1.166585 1.910310 12 1 0 -1.584885 -1.159191 2.028697 13 1 0 -1.585623 1.162122 2.026620 14 1 0 0.182070 -1.162726 1.912442 15 6 0 2.292759 0.000824 0.363165 16 6 0 0.403821 0.778015 -0.813717 17 6 0 0.404244 -0.779165 -0.812425 18 1 0 2.166054 0.001643 1.454873 19 1 0 0.458408 1.228054 -1.823649 20 1 0 0.458937 -1.230849 -1.821617 21 1 0 3.333635 0.000840 0.007530 22 8 0 1.648797 1.161059 -0.191707 23 8 0 1.649442 -1.160617 -0.189901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107149 0.000000 3 C 1.518176 2.201099 0.000000 4 H 2.250477 2.478067 1.078472 0.000000 5 C 2.407984 3.362811 1.341843 2.162316 0.000000 6 H 3.446708 4.330137 2.162304 2.617660 1.078469 7 C 2.603574 3.710435 2.408016 3.446745 1.518188 8 H 3.710433 4.817048 3.362821 4.330147 2.201088 9 C 2.534222 3.503108 2.873464 3.872703 2.487047 10 C 1.550360 2.199259 2.487059 3.310184 2.873353 11 H 3.287524 4.193903 3.872938 4.902954 3.445826 12 H 2.185434 2.512335 2.789612 3.353843 3.300956 13 H 3.289412 4.182597 3.301112 4.162370 2.789630 14 H 2.177851 2.523522 3.445826 4.235706 3.872845 15 C 3.398181 3.979843 4.500445 5.454724 4.500547 16 C 2.543603 3.514888 2.838567 3.832592 2.442983 17 C 1.554288 2.203077 2.442884 3.257615 2.838549 18 H 3.576727 4.135067 4.758925 5.732121 4.759048 19 H 3.363860 4.263941 3.334916 4.192404 2.796836 20 H 2.216638 2.517216 2.796616 3.337352 3.334757 21 H 4.356027 4.828940 5.452128 6.365790 5.452220 22 O 3.493918 4.361309 4.141772 5.166490 3.746945 23 O 2.482616 2.799633 3.746835 4.540334 4.141829 6 7 8 9 10 6 H 0.000000 7 C 2.250479 0.000000 8 H 2.478037 1.107148 0.000000 9 C 3.310112 1.550340 2.199266 0.000000 10 C 3.872559 2.534124 3.503050 1.543436 0.000000 11 H 4.235660 2.177841 2.523554 1.105642 2.194904 12 H 4.162157 3.289305 4.182535 2.190929 1.103364 13 H 3.353772 2.185455 2.512394 1.103364 2.190948 14 H 4.902832 3.287443 4.193862 2.194893 1.105637 15 C 5.454904 3.398431 3.980250 3.306603 3.306418 16 C 3.257777 1.554316 2.203100 2.524338 2.962315 17 C 3.832589 2.543671 3.514936 2.962493 2.524397 18 H 5.732325 3.577061 4.135644 3.004300 3.004035 19 H 3.337674 2.216624 2.517093 3.503548 4.008720 20 H 4.192241 3.363812 4.263832 4.008838 3.503634 21 H 6.365964 4.356221 4.829265 4.383624 4.383484 22 O 4.540562 2.482726 2.799898 2.915580 3.476071 23 O 5.166569 3.494161 4.361607 3.476450 2.915725 11 12 13 14 15 11 H 0.000000 12 H 2.922802 0.000000 13 H 1.770785 2.321314 0.000000 14 H 2.329311 1.770779 2.922789 0.000000 15 C 2.865445 4.376729 4.376933 2.865155 0.000000 16 C 2.760582 3.973290 3.488974 3.353743 2.357364 17 C 3.353940 3.488987 3.973455 2.760685 2.357304 18 H 2.345982 3.968168 3.968462 2.345489 1.099036 19 H 3.744730 4.971374 4.359700 4.444162 3.106943 20 H 4.444325 4.359731 4.971465 3.744929 3.106959 21 H 3.862194 5.442667 5.442830 3.861986 1.099954 22 O 2.563582 4.557461 3.922046 3.461027 1.438303 23 O 3.461517 3.922124 4.557821 2.563793 1.438292 16 17 18 19 20 16 C 0.000000 17 C 1.557180 0.000000 18 H 2.975688 2.975613 0.000000 19 H 1.107013 2.248208 3.894720 0.000000 20 H 2.248207 1.107013 3.894698 2.458904 0.000000 21 H 3.140423 3.140392 1.859583 3.623009 3.623082 22 O 1.443463 2.387189 2.079189 2.021076 3.129473 23 O 2.387260 1.443454 2.079187 3.129448 2.021072 21 22 23 21 H 0.000000 22 O 2.055355 0.000000 23 O 2.055351 2.321677 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944480 1.1819526 1.0791325 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0037210852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000895 -0.000001 0.000421 Rot= 1.000000 0.000000 0.000088 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113526001949 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.000737553 -0.000188563 -0.000369373 2 1 0.000098852 -0.000001252 -0.000040155 3 6 0.000062180 -0.000076292 0.001134536 4 1 0.000024376 0.000081102 0.000305425 5 6 0.000072555 0.000081838 0.001125920 6 1 0.000025059 -0.000078456 0.000303086 7 6 0.000747782 0.000184328 -0.000372566 8 1 0.000100226 0.000000870 -0.000039812 9 6 -0.000681077 0.000091228 -0.000244954 10 6 -0.000682499 -0.000101103 -0.000242045 11 1 -0.000236450 -0.000021911 0.000055930 12 1 -0.000056398 0.000043519 -0.000199643 13 1 -0.000055595 -0.000045010 -0.000201370 14 1 -0.000235158 0.000020704 0.000056014 15 6 -0.000541239 0.000004679 0.000395709 16 6 0.000356708 -0.000024887 -0.000710600 17 6 0.000351564 0.000019560 -0.000705057 18 1 -0.000124936 0.000000246 0.000017168 19 1 0.000043568 0.000001322 -0.000052033 20 1 0.000042790 -0.000002364 -0.000051523 21 1 -0.000026503 0.000000458 0.000105856 22 8 -0.000013582 0.000062719 -0.000133266 23 8 -0.000009777 -0.000052731 -0.000137244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134536 RMS 0.000325405 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038534024 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62534 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817074 -1.302651 -0.018254 2 1 0 -0.842144 -2.409451 -0.028734 3 6 0 -2.034068 -0.672189 -0.670286 4 1 0 -2.807180 -1.310093 -1.067966 5 6 0 -2.034447 0.669832 -0.671529 6 1 0 -2.807920 1.306556 -1.070389 7 6 0 -0.817828 1.302202 -0.020642 8 1 0 -0.843549 2.408966 -0.033169 9 6 0 -0.741554 0.773162 1.434962 10 6 0 -0.741074 -0.770884 1.436372 11 1 0 0.170622 1.167714 1.917860 12 1 0 -1.596293 -1.158209 2.016397 13 1 0 -1.597032 1.161020 2.014249 14 1 0 0.171356 -1.163986 1.919967 15 6 0 2.282706 0.000883 0.375359 16 6 0 0.407098 0.777870 -0.819913 17 6 0 0.407498 -0.779080 -0.818568 18 1 0 2.129145 0.001704 1.463944 19 1 0 0.462041 1.228732 -1.829346 20 1 0 0.462547 -1.231660 -1.827228 21 1 0 3.331967 0.000921 0.044838 22 8 0 1.652089 1.160151 -0.197164 23 8 0 1.652763 -1.159649 -0.195336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517795 2.202350 0.000000 4 H 2.249994 2.479910 1.078320 0.000000 5 C 2.408206 3.364038 1.342023 2.162033 0.000000 6 H 3.446508 4.331054 2.162028 2.616651 1.078318 7 C 2.604854 3.711741 2.408214 3.446519 1.517796 8 H 3.711741 4.818418 3.364041 4.331057 2.202345 9 C 2.535062 3.504504 2.862115 3.856347 2.473773 10 C 1.550641 2.200376 2.473779 3.291087 2.862119 11 H 3.290407 4.196550 3.865799 4.891011 3.437317 12 H 2.183541 2.513346 2.765163 3.317018 3.280039 13 H 3.287716 4.182331 3.279997 4.131696 2.765140 14 H 2.180120 2.525035 3.437320 4.221466 3.865787 15 C 3.385670 3.967075 4.492319 5.450576 4.492357 16 C 2.543584 3.513628 2.843299 3.840925 2.448434 17 C 1.553771 2.200807 2.448399 3.267771 2.843248 18 H 3.546612 4.107349 4.726670 5.700762 4.726747 19 H 3.365128 4.263740 3.344770 4.208698 2.808089 20 H 2.216948 2.514755 2.807955 3.357640 3.344592 21 H 4.349462 4.820634 5.455163 6.375438 5.455183 22 O 3.492014 4.357938 4.143557 5.171603 3.749130 23 O 2.480303 2.795412 3.749122 4.547000 4.143583 6 7 8 9 10 6 H 0.000000 7 C 2.249990 0.000000 8 H 2.479896 1.107134 0.000000 9 C 3.291074 1.550640 2.200379 0.000000 10 C 3.856354 2.535048 3.504497 1.544047 0.000000 11 H 4.221448 2.180117 2.525027 1.104955 2.195719 12 H 4.131750 3.287728 4.182354 2.190626 1.103562 13 H 3.316990 2.183545 2.513370 1.103562 2.190630 14 H 4.891002 3.290370 4.196518 2.195718 1.104953 15 C 5.450637 3.385788 3.967269 3.296258 3.296152 16 C 3.267811 1.553771 2.200808 2.530590 2.967787 17 C 3.840860 2.543589 3.513631 2.967857 2.530620 18 H 5.700886 3.546821 4.107696 2.972692 2.972509 19 H 3.357785 2.216952 2.514710 3.508831 4.013834 20 H 4.208480 3.365052 4.263647 4.013858 3.508861 21 H 6.375471 4.349531 4.820757 4.372913 4.372838 22 O 4.547047 2.480288 2.795468 2.922862 3.482034 23 O 5.171613 3.492141 4.358082 3.482296 2.923024 11 12 13 14 15 11 H 0.000000 12 H 2.922605 0.000000 13 H 1.770293 2.319230 0.000000 14 H 2.331701 1.770288 2.922626 0.000000 15 C 2.863861 4.368425 4.368552 2.863657 0.000000 16 C 2.775482 3.975755 3.492250 3.366500 2.355905 17 C 3.366624 3.492269 3.975799 2.775517 2.355888 18 H 2.324098 3.940748 3.940970 2.323731 1.099363 19 H 3.759016 4.972320 4.360916 4.457236 3.111777 20 H 4.457342 4.360926 4.972296 3.759102 3.111837 21 H 3.855349 5.433082 5.433179 3.855201 1.100088 22 O 2.582272 4.563620 3.930284 3.475115 1.438528 23 O 3.475480 3.930412 4.563873 2.582459 1.438525 16 17 18 19 20 16 C 0.000000 17 C 1.556950 0.000000 18 H 2.963761 2.963706 0.000000 19 H 1.106911 2.248545 3.889806 0.000000 20 H 2.248548 1.106912 3.889800 2.460393 0.000000 21 H 3.147428 3.147442 1.860280 3.640956 3.641079 22 O 1.443592 2.386580 2.080591 2.021122 3.129357 23 O 2.386578 1.443585 2.080598 3.129244 2.021107 21 22 23 21 H 0.000000 22 O 2.055327 0.000000 23 O 2.055317 2.319800 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9961991 1.1829137 1.0794732 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0517100572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000868 -0.000001 0.000797 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645753357 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.000008106 0.000009432 -0.000025261 2 1 0.000000111 0.000007526 -0.000000958 3 6 -0.000037061 -0.000035177 0.000073415 4 1 0.000053625 0.000035745 0.000050804 5 6 -0.000036402 0.000035461 0.000073670 6 1 0.000052817 -0.000034705 0.000050369 7 6 0.000008973 -0.000009943 -0.000024461 8 1 0.000000288 -0.000007599 -0.000000782 9 6 0.000041779 0.000017568 0.000011241 10 6 0.000041152 -0.000018701 0.000010920 11 1 -0.000028355 -0.000006768 -0.000010560 12 1 0.000028180 0.000008411 -0.000017330 13 1 0.000028486 -0.000008587 -0.000017459 14 1 -0.000028194 0.000006502 -0.000010516 15 6 -0.000285290 0.000000831 0.000316813 16 6 0.000019695 0.000000641 -0.000068366 17 6 0.000019867 -0.000001374 -0.000067708 18 1 -0.000069025 -0.000000031 -0.000163403 19 1 -0.000001957 -0.000000108 -0.000005442 20 1 -0.000001822 0.000000020 -0.000005350 21 1 -0.000182797 0.000000126 0.000129161 22 8 0.000184131 -0.000140367 -0.000150589 23 8 0.000183692 0.000141095 -0.000148205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316813 RMS 0.000082084 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 = 0.000000233 at pt 16 Maximum DWI gradient std dev = 0.137624549 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22576 NET REACTION COORDINATE UP TO THIS POINT = 4.85110 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815216 -1.302604 -0.018368 2 1 0 -0.840277 -2.409407 -0.028831 3 6 0 -2.034051 -0.672173 -0.666903 4 1 0 -2.808316 -1.310054 -1.061977 5 6 0 -2.034418 0.669868 -0.668113 6 1 0 -2.809032 1.306611 -1.064338 7 6 0 -0.815934 1.302137 -0.020708 8 1 0 -0.841608 2.408906 -0.033165 9 6 0 -0.738175 0.773169 1.434902 10 6 0 -0.737739 -0.770975 1.436288 11 1 0 0.173236 1.168611 1.918110 12 1 0 -1.593100 -1.157866 2.016472 13 1 0 -1.593760 1.160620 2.014381 14 1 0 0.173899 -1.165033 1.920198 15 6 0 2.266991 0.000938 0.392211 16 6 0 0.407045 0.778116 -0.823148 17 6 0 0.407459 -0.779353 -0.821774 18 1 0 2.075605 0.001817 1.475157 19 1 0 0.459953 1.229464 -1.832377 20 1 0 0.460569 -1.232454 -1.830206 21 1 0 3.326980 0.000975 0.097875 22 8 0 1.655650 1.158138 -0.205812 23 8 0 1.656289 -1.157620 -0.203822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.517762 2.202320 0.000000 4 H 2.249805 2.479747 1.078175 0.000000 5 C 2.408167 3.364013 1.342041 2.161975 0.000000 6 H 3.446354 4.330942 2.161975 2.616666 1.078176 7 C 2.604742 3.711633 2.408169 3.446356 1.517762 8 H 3.711633 4.818315 3.364014 4.330942 2.202319 9 C 2.535106 3.504531 2.861100 3.854829 2.472567 10 C 1.550696 2.200352 2.472569 3.289259 2.861102 11 H 3.291487 4.197619 3.865604 4.890230 3.436718 12 H 2.183260 2.513237 2.762396 3.313119 3.277555 13 H 3.287199 4.181812 3.277540 4.128360 2.762389 14 H 2.180667 2.525022 3.436720 4.219953 3.865602 15 C 3.371617 3.955017 4.480376 5.439863 4.480388 16 C 2.543814 3.513838 2.843712 3.841359 2.448774 17 C 1.553765 2.200609 2.448764 3.268111 2.843697 18 H 3.505563 4.071652 4.683156 5.657803 4.683181 19 H 3.365717 4.264359 3.345835 4.210018 2.809011 20 H 2.217049 2.514433 2.808971 3.358840 3.345781 21 H 4.344032 4.815810 5.456983 6.380118 5.456990 22 O 3.492215 4.357563 4.144458 5.172232 3.750831 23 O 2.482690 2.798292 3.750829 4.548886 4.144466 6 7 8 9 10 6 H 0.000000 7 C 2.249805 0.000000 8 H 2.479744 1.107136 0.000000 9 C 3.289256 1.550695 2.200353 0.000000 10 C 3.854834 2.535103 3.504529 1.544145 0.000000 11 H 4.219948 2.180666 2.525018 1.104778 2.196365 12 H 4.128380 3.287204 4.181820 2.190438 1.103603 13 H 3.313112 2.183261 2.513244 1.103603 2.190439 14 H 4.890230 3.291476 4.197609 2.196365 1.104778 15 C 5.439883 3.371654 3.955078 3.273312 3.273279 16 C 3.268123 1.553765 2.200609 2.531866 2.969051 17 C 3.841340 2.543815 3.513839 2.969072 2.531876 18 H 5.657843 3.505630 4.071761 2.917870 2.917811 19 H 3.358883 2.217050 2.514419 3.509819 4.015021 20 H 4.209952 3.365694 4.264332 4.015028 3.509828 21 H 6.380130 4.344056 4.815851 4.348495 4.348471 22 O 4.548900 2.482685 2.798307 2.927549 3.485151 23 O 5.172235 3.492252 4.357605 3.485229 2.927598 11 12 13 14 15 11 H 0.000000 12 H 2.922690 0.000000 13 H 1.769635 2.318488 0.000000 14 H 2.333645 1.769634 2.922696 0.000000 15 C 2.841767 4.345269 4.345308 2.841702 0.000000 16 C 2.778786 3.976437 3.493008 3.369886 2.353828 17 C 3.369924 3.493014 3.976450 2.778796 2.353821 18 H 2.275219 3.885522 3.885592 2.275101 1.099728 19 H 3.761923 4.972727 4.361195 4.460635 3.118245 20 H 4.460667 4.361199 4.972719 3.761949 3.118262 21 H 3.823967 5.406581 5.406612 3.823919 1.100095 22 O 2.590116 4.566924 3.935470 3.480320 1.438917 23 O 3.480430 3.935510 4.567000 2.590173 1.438912 16 17 18 19 20 16 C 0.000000 17 C 1.557470 0.000000 18 H 2.944306 2.944287 0.000000 19 H 1.106823 2.249315 3.880364 0.000000 20 H 2.249316 1.106823 3.880359 2.461919 0.000000 21 H 3.158837 3.158840 1.860872 3.668092 3.668127 22 O 1.443792 2.385637 2.083050 2.020023 3.127588 23 O 2.385634 1.443790 2.083048 3.127552 2.020018 21 22 23 21 H 0.000000 22 O 2.055383 0.000000 23 O 2.055376 2.315759 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947570 1.1846823 1.0819957 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1611699727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Exo_Cyclohexadiene_dioxole_min_freeze_pm6\Exo_Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000547 0.000000 0.000828 Rot= 1.000000 -0.000001 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670909354 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.000006358 0.000000040 -0.000002089 2 1 -0.000000043 0.000000541 -0.000000016 3 6 0.000001056 -0.000001126 0.000008668 4 1 0.000002087 0.000001217 0.000002287 5 6 0.000001111 0.000001328 0.000008813 6 1 0.000002117 -0.000001203 0.000002324 7 6 0.000006608 -0.000000120 -0.000001943 8 1 -0.000000003 -0.000000554 0.000000009 9 6 -0.000005834 0.000003393 0.000000308 10 6 -0.000005894 -0.000003763 0.000000237 11 1 0.000005828 0.000000104 0.000001687 12 1 0.000000664 0.000000214 -0.000000003 13 1 0.000000685 -0.000000231 0.000000016 14 1 0.000005724 -0.000000149 0.000001631 15 6 -0.000002917 0.000001297 -0.000021875 16 6 0.000029338 0.000007920 -0.000012763 17 6 0.000029078 -0.000007664 -0.000012571 18 1 0.000035188 -0.000000046 -0.000361610 19 1 -0.000003531 -0.000003746 0.000000089 20 1 -0.000003457 0.000003670 0.000000021 21 1 -0.000366025 0.000000198 0.000085536 22 8 0.000131318 -0.000210402 0.000150760 23 8 0.000130543 0.000209084 0.000150484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366025 RMS 0.000080223 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 = 0.000000656 at pt 39 Maximum DWI gradient std dev = 0.556265252 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25196 NET REACTION COORDINATE UP TO THIS POINT = 5.10306 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.10306 2 -0.10821 -4.85110 3 -0.10809 -4.62534 4 -0.10763 -4.37159 5 -0.10659 -4.12022 6 -0.10441 -3.86474 7 -0.10076 -3.60753 8 -0.09568 -3.34997 9 -0.08934 -3.09231 10 -0.08196 -2.83462 11 -0.07378 -2.57692 12 -0.06499 -2.31922 13 -0.05580 -2.06152 14 -0.04641 -1.80382 15 -0.03700 -1.54613 16 -0.02782 -1.28845 17 -0.01915 -1.03077 18 -0.01141 -0.77310 19 -0.00521 -0.51541 20 -0.00127 -0.25773 21 0.00000 0.00000 22 -0.00101 0.25763 23 -0.00345 0.51524 24 -0.00663 0.77286 25 -0.01010 1.03049 26 -0.01364 1.28814 27 -0.01709 1.54580 28 -0.02039 1.80347 29 -0.02350 2.06116 30 -0.02639 2.31885 31 -0.02906 2.57655 32 -0.03152 2.83426 33 -0.03376 3.09197 34 -0.03581 3.34968 35 -0.03766 3.60739 36 -0.03933 3.86510 37 -0.04084 4.12280 38 -0.04220 4.38050 39 -0.04341 4.63820 40 -0.04450 4.89589 41 -0.04547 5.15358 42 -0.04633 5.41127 43 -0.04710 5.66895 44 -0.04778 5.92663 45 -0.04839 6.18430 46 -0.04893 6.44198 47 -0.04941 6.69965 48 -0.04983 6.95733 49 -0.05020 7.21501 50 -0.05053 7.47269 51 -0.05083 7.73037 52 -0.05109 7.98805 53 -0.05132 8.24572 54 -0.05152 8.50338 55 -0.05171 8.76103 56 -0.05187 9.01867 57 -0.05201 9.27631 58 -0.05215 9.53395 59 -0.05227 9.79160 60 -0.05238 10.04926 61 -0.05248 10.30693 62 -0.05257 10.56461 63 -0.05266 10.82231 64 -0.05273 11.08003 65 -0.05281 11.33775 66 -0.05287 11.59549 67 -0.05293 11.85322 68 -0.05299 12.11095 69 -0.05304 12.36868 70 -0.05308 12.62641 71 -0.05312 12.88413 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815216 -1.302604 -0.018368 2 1 0 -0.840277 -2.409407 -0.028831 3 6 0 -2.034051 -0.672173 -0.666903 4 1 0 -2.808316 -1.310054 -1.061977 5 6 0 -2.034418 0.669868 -0.668113 6 1 0 -2.809032 1.306611 -1.064338 7 6 0 -0.815934 1.302137 -0.020708 8 1 0 -0.841608 2.408906 -0.033165 9 6 0 -0.738175 0.773169 1.434902 10 6 0 -0.737739 -0.770975 1.436288 11 1 0 0.173236 1.168611 1.918110 12 1 0 -1.593100 -1.157866 2.016472 13 1 0 -1.593760 1.160620 2.014381 14 1 0 0.173899 -1.165033 1.920198 15 6 0 2.266991 0.000938 0.392211 16 6 0 0.407045 0.778116 -0.823148 17 6 0 0.407459 -0.779353 -0.821774 18 1 0 2.075605 0.001817 1.475157 19 1 0 0.459953 1.229464 -1.832377 20 1 0 0.460569 -1.232454 -1.830206 21 1 0 3.326980 0.000975 0.097875 22 8 0 1.655650 1.158138 -0.205812 23 8 0 1.656289 -1.157620 -0.203822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.517762 2.202320 0.000000 4 H 2.249805 2.479747 1.078175 0.000000 5 C 2.408167 3.364013 1.342041 2.161975 0.000000 6 H 3.446354 4.330942 2.161975 2.616666 1.078176 7 C 2.604742 3.711633 2.408169 3.446356 1.517762 8 H 3.711633 4.818315 3.364014 4.330942 2.202319 9 C 2.535106 3.504531 2.861100 3.854829 2.472567 10 C 1.550696 2.200352 2.472569 3.289259 2.861102 11 H 3.291487 4.197619 3.865604 4.890230 3.436718 12 H 2.183260 2.513237 2.762396 3.313119 3.277555 13 H 3.287199 4.181812 3.277540 4.128360 2.762389 14 H 2.180667 2.525022 3.436720 4.219953 3.865602 15 C 3.371617 3.955017 4.480376 5.439863 4.480388 16 C 2.543814 3.513838 2.843712 3.841359 2.448774 17 C 1.553765 2.200609 2.448764 3.268111 2.843697 18 H 3.505563 4.071652 4.683156 5.657803 4.683181 19 H 3.365717 4.264359 3.345835 4.210018 2.809011 20 H 2.217049 2.514433 2.808971 3.358840 3.345781 21 H 4.344032 4.815810 5.456983 6.380118 5.456990 22 O 3.492215 4.357563 4.144458 5.172232 3.750831 23 O 2.482690 2.798292 3.750829 4.548886 4.144466 6 7 8 9 10 6 H 0.000000 7 C 2.249805 0.000000 8 H 2.479744 1.107136 0.000000 9 C 3.289256 1.550695 2.200353 0.000000 10 C 3.854834 2.535103 3.504529 1.544145 0.000000 11 H 4.219948 2.180666 2.525018 1.104778 2.196365 12 H 4.128380 3.287204 4.181820 2.190438 1.103603 13 H 3.313112 2.183261 2.513244 1.103603 2.190439 14 H 4.890230 3.291476 4.197609 2.196365 1.104778 15 C 5.439883 3.371654 3.955078 3.273312 3.273279 16 C 3.268123 1.553765 2.200609 2.531866 2.969051 17 C 3.841340 2.543815 3.513839 2.969072 2.531876 18 H 5.657843 3.505630 4.071761 2.917870 2.917811 19 H 3.358883 2.217050 2.514419 3.509819 4.015021 20 H 4.209952 3.365694 4.264332 4.015028 3.509828 21 H 6.380130 4.344056 4.815851 4.348495 4.348471 22 O 4.548900 2.482685 2.798307 2.927549 3.485151 23 O 5.172235 3.492252 4.357605 3.485229 2.927598 11 12 13 14 15 11 H 0.000000 12 H 2.922690 0.000000 13 H 1.769635 2.318488 0.000000 14 H 2.333645 1.769634 2.922696 0.000000 15 C 2.841767 4.345269 4.345308 2.841702 0.000000 16 C 2.778786 3.976437 3.493008 3.369886 2.353828 17 C 3.369924 3.493014 3.976450 2.778796 2.353821 18 H 2.275219 3.885522 3.885592 2.275101 1.099728 19 H 3.761923 4.972727 4.361195 4.460635 3.118245 20 H 4.460667 4.361199 4.972719 3.761949 3.118262 21 H 3.823967 5.406581 5.406612 3.823919 1.100095 22 O 2.590116 4.566924 3.935470 3.480320 1.438917 23 O 3.480430 3.935510 4.567000 2.590173 1.438912 16 17 18 19 20 16 C 0.000000 17 C 1.557470 0.000000 18 H 2.944306 2.944287 0.000000 19 H 1.106823 2.249315 3.880364 0.000000 20 H 2.249316 1.106823 3.880359 2.461919 0.000000 21 H 3.158837 3.158840 1.860872 3.668092 3.668127 22 O 1.443792 2.385637 2.083050 2.020023 3.127588 23 O 2.385634 1.443790 2.083048 3.127552 2.020018 21 22 23 21 H 0.000000 22 O 2.055383 0.000000 23 O 2.055376 2.315759 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947570 1.1846823 1.0819957 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16214 -1.10524 -1.04678 -0.97056 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64960 -0.63608 -0.61515 -0.56583 Alpha occ. eigenvalues -- -0.56237 -0.55609 -0.51822 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47039 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38132 -0.38058 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172513 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853453 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172513 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860111 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256642 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866134 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.866134 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859146 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770570 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897363 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897364 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888481 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862252 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862250 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867719 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486864 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486860 Mulliken charges: 1 1 C -0.122141 2 H 0.139889 3 C -0.172513 4 H 0.146547 5 C -0.172513 6 H 0.146547 7 C -0.122140 8 H 0.139889 9 C -0.256642 10 C -0.256642 11 H 0.140856 12 H 0.133866 13 H 0.133866 14 H 0.140854 15 C 0.229430 16 C 0.102637 17 C 0.102636 18 H 0.111519 19 H 0.137748 20 H 0.137750 21 H 0.132281 22 O -0.486864 23 O -0.486860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017748 3 C -0.025966 5 C -0.025966 7 C 0.017749 9 C 0.018080 10 C 0.018078 15 C 0.473230 16 C 0.240385 17 C 0.240386 22 O -0.486864 23 O -0.486860 APT charges: 1 1 C -0.122141 2 H 0.139889 3 C -0.172513 4 H 0.146547 5 C -0.172513 6 H 0.146547 7 C -0.122140 8 H 0.139889 9 C -0.256642 10 C -0.256642 11 H 0.140856 12 H 0.133866 13 H 0.133866 14 H 0.140854 15 C 0.229430 16 C 0.102637 17 C 0.102636 18 H 0.111519 19 H 0.137748 20 H 0.137750 21 H 0.132281 22 O -0.486864 23 O -0.486860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017748 3 C -0.025966 5 C -0.025966 7 C 0.017749 9 C 0.018080 10 C 0.018078 15 C 0.473230 16 C 0.240385 17 C 0.240386 22 O -0.486864 23 O -0.486860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6063 Y= -0.0001 Z= 0.3937 Tot= 1.6538 N-N= 3.891611699727D+02 E-N=-7.018791769290D+02 KE=-3.769773303162D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 0.004 61.841 7.605 -0.019 38.633 This type of calculation cannot be archived. THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:43:18 2017.